[CP2K-user] [CP2K:16866] Calculation of g-tensor

ma455...@gmail.com ma455173220 at gmail.com
Tue Apr 19 00:30:42 UTC 2022


Hi,

When I calculated g-tensor using CP2K/9.1, I recieved an error which I do 
not understand how to fix. Could someone have a look and provide some 
suggestions about g-tensor calculation? Thanks.

Best,
Hongyang

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#Generated by Multiwfn
&GLOBAL
        PROJECT cp2k
        PRINT_LEVEL MEDIUM
        RUN_TYPE LINEAR_RESPONSE 
        #PREFERRED_DIAG_LIBRARY SL
        #&FM
        #        TYPE_OF_MATRIX_MULTIPLICATION SCALAPACK
        #&END FM
&END GLOBAL

&FORCE_EVAL
        METHOD Quickstep
        &SUBSYS
                &CELL
                        A     1.6456324973203536E+01    0.0000000000000000E+00    0.0000000000000000E+00
                        B     1.1650709113614922E-12    1.6456324973182831E+01    0.0000000000000000E+00
                        C     2.5635418421459892E-12    2.1842153192391700E-12    1.6456324973124822E+01
                        PERIODIC  XYZ
                        MULTIPLE_UNIT_CELL  1 1 1
                &END CELL
                &COORD
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                        Si    3.4272362208544211E+00    1.4400449166882797E+01    6.1695584102068786E+00
                        Si    4.8005035748947913E+00    1.5771431647981380E+01    1.0284407253905421E+01
                        Si    6.8689014428426198E-01    1.1661872101798695E+01    1.1661872101600473E+01
                        Si    2.0586108120949262E+00    1.3022006244413381E+01    1.5769074578332329E+01
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                        Si    6.1749782617995281E+00    6.8568020722001155E-01    6.8568020720287126E-01
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                        Si    1.0282502727023251E+01    2.0565934032460684E+00    2.0565934010855389E+00
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                        Si    6.1658132857462347E+00    6.8689014424936579E-01    6.1658132859157648E+00
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                        Si    1.0288806024883943E+01    2.0554411622037150E+00    7.5388793603347439E+00
                        Si    7.5421133605296395E+00    4.7988170702869626E+00    7.5421133578520267E+00
                        Si    6.1710746490028319E+00    3.4264808265597368E+00    8.9139181739731264E+00
                        Si    8.9138426938229962E+00    6.8568020720029521E-01    8.9138426937483590E+00
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                        Si    6.1658132857857781E+00    6.8447027019621165E-01    1.1661872101567171E+01
                        Si    7.5451826604784387E+00    2.0565934031500879E+00    1.5771091986542327E+01
                        Si    1.0284407251748510E+01    2.0562537397827314E+00    1.3027181810014554E+01
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                        Si    6.1695584099061458E+00    3.4272362205701801E+00    1.4400449167272138E+01
                        Si    8.9138426937942139E+00    6.8568020722944700E-01    1.4400323236401979E+01
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                        Si    8.9139181740259055E+00    6.1710746491466004E+00    3.4264808263377935E+00
                        Si    8.9138426938132476E+00    8.9138426937892206E+00    6.8568020721598411E-01
                        Si    1.0285572027025719E+01    1.0285572027632803E+01    4.7988170724478536E+00
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                        Si    7.5419170505017279E+00    1.0285768337888815E+01    7.5419170474652031E+00
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                        Si    8.9138426938333684E+00    6.1710021227031380E+00    8.9138426937282400E+00
                        Si    8.9138426938146580E+00    8.9138426937846340E+00    6.1710021227374776E+00
                        Si    1.0285768337166187E+01    1.0285768337869277E+01    1.0285768340032547E+01
                        Si    6.1692534491172948E+00    6.1692534491437625E+00    1.1658431938346553E+01
                        Si    7.5388793629207118E+00    7.5388793623256714E+00    1.5772244227782725E+01
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                        Si    7.5421133606325270E+00    1.0285572027672911E+01    1.3028868315058826E+01
                        Si    6.1710746491244608E+00    8.9137672136430801E+00    1.4401204561195140E+01
                        Si    8.9137672136344879E+00    6.1710746491648560E+00    1.4401204561163064E+01
                        Si    8.9138426938233657E+00    8.9138426938103841E+00    1.1656683264767626E+01
                        Si    1.0288806024724163E+01    1.0288806025299905E+01    1.5772244227825690E+01
                        Si    6.1658132858428711E+00    1.1661872101730859E+01    6.8447027023455354E-01
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                        Si    8.9138426938001221E+00    1.4400323236170488E+01    6.8568020722268186E-01
                        Si    1.0284407251738131E+01    1.5771431647830754E+01    4.8005035775171807E+00
                        Si    6.1692534490946578E+00    1.1658431938492926E+01    6.1692534491745272E+00
                        Si    7.5421133605322881E+00    1.3028868317340141E+01    1.0285572029630432E+01
                        Si    1.0285572027135743E+01    1.3028868317336782E+01    7.5421133578952100E+00
                        Si    7.5388793627536064E+00    1.5772244225425636E+01    7.5388793602994895E+00
                        Si    6.1710746490123398E+00    1.4401204561093614E+01    8.9137672135386072E+00
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                        Si    1.0288806024882462E+01    1.5772244225411386E+01    1.0288806027204352E+01
                        Si    6.1715081074460985E+00    1.1656177280215578E+01    1.1656177280144345E+01
                        Si    7.5432781358807430E+00    1.3027181811975529E+01    1.5771431650057885E+01
                        Si    1.0286027087374935E+01    1.3028489673733016E+01    1.3028489671608956E+01
                        Si    7.5432781358950169E+00    1.5771431647849024E+01    1.3027181810012245E+01
                        Si    6.1748031820193825E+00    1.4397772003490109E+01    1.4397772003662283E+01
                        Si    8.9139181740204343E+00    1.1656610738462501E+01    1.4401204561182269E+01
                        Si    8.9139181740569313E+00    1.4401204560943757E+01    1.1656610738320033E+01
                        Si    1.0282502727032812E+01    1.5771091984369178E+01    1.5771091986458702E+01
                        Si    1.1652707125288162E+01    6.8568020722310719E-01    6.8568020720715406E-01
                        Si    1.3036996441218580E+01    2.0620974941946719E+00    4.7906889485879276E+00
                        Si    1.5767111719850025E+01    2.0605736668027794E+00    2.0605736639613519E+00
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                        Si    1.3027181812760347E+01    2.0562537396493741E+00    1.0284407253898880E+01
                        Si    1.5771091983619600E+01    2.0565934033147086E+00    7.5451826587146469E+00
                        Si    1.3028489674381175E+01    4.7991957139467285E+00    7.5416582977998603E+00
                        Si    1.1656610738651771E+01    3.4264808265572069E+00    8.9137672135360546E+00
                        Si    1.4400323235955611E+01    6.8568020722896261E-01    8.9138426937335922E+00
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                        Si    1.5771431647263134E+01    4.8005035755105183E+00    1.0284407253894809E+01
                        Si    1.1661872101861279E+01    6.8689014426216199E-01    1.1661872101566855E+01
                        Si    1.3022006245069322E+01    2.0586108112584749E+00    1.5769074578440408E+01
                        Si    1.5769074575184986E+01    2.0586108117210316E+00    1.3022006242446805E+01
                        Si    1.3028257751107615E+01    4.7994276371635829E+00    1.3028257748487551E+01
                        Si    1.1652882205651617E+01    3.4299133841315008E+00    1.4397772003649459E+01
                        Si    1.4405562245941086E+01    7.0253182591558416E-01    1.4405562247040958E+01
                        Si    1.4397772003214705E+01    3.4299133843646596E+00    1.1652882205208138E+01
                        Si    1.5769074575463529E+01    4.8056791430754773E+00    1.5769074578253727E+01
                        Si    1.1661872101797625E+01    6.1658132858650685E+00    6.8447027020784812E-01
                        Si    1.3028489674421818E+01    7.5416582996621049E+00    4.7991957159258396E+00
                        Si    1.5771091983739398E+01    7.5451826600356613E+00    2.0565934010138891E+00
                        Si    1.3027181812663553E+01    1.0284407252294811E+01    2.0562537374677108E+00
                        Si    1.1656610738538403E+01    8.9137672135978718E+00    3.4264808263098234E+00
                        Si    1.4400449166966368E+01    6.1695584099723568E+00    3.4272362203264213E+00
                        Si    1.4400323236059490E+01    8.9138426937686273E+00    6.8568020721992096E-01
                        Si    1.5771431647163514E+01    1.0284407252265519E+01    4.8005035774772402E+00
                        Si    1.1658431938549528E+01    6.1692534491266438E+00    6.1692534491688873E+00
                        Si    1.3028868318079265E+01    7.5421133598479839E+00    1.0285572029682681E+01
                        Si    1.5772244224639852E+01    7.5388793620987045E+00    7.5388793602570487E+00
                        Si    1.3028868318083763E+01    1.0285572027773469E+01    7.5421133578504840E+00
                        Si    1.1656683264949873E+01    8.9138426938021329E+00    8.9138426937513682E+00
                        Si    1.4401204561008019E+01    6.1710746490174202E+00    8.9137672135226751E+00
                        Si    1.4401204560908040E+01    8.9137672135561861E+00    6.1710746491574477E+00
                        Si    1.5772244224628018E+01    1.0288806025491478E+01    1.0288806027261385E+01
                        Si    1.1656177280215280E+01    6.1715081074352094E+00    1.1656177280165480E+01
                        Si    1.3027181812644459E+01    7.5432781353147114E+00    1.5771431650082201E+01
                        Si    1.5771431647171102E+01    7.5432781353327059E+00    1.3027181810055207E+01
                        Si    1.3028489674417063E+01    1.0286027087950055E+01    1.3028489671603372E+01
                        Si    1.1656610738537529E+01    8.9139181740090603E+00    1.4401204561219000E+01
                        Si    1.4397772003374829E+01    6.1748031820925897E+00    1.4397772003594929E+01
                        Si    1.4401204560907475E+01    8.9139181740490017E+00    1.1656610738383504E+01
                        Si    1.5771091983645455E+01    1.0282502727434990E+01    1.5771091986433692E+01
                        Si    1.1661872101791154E+01    1.1661872101720638E+01    6.8689014421722372E-01
                        Si    1.3028257751107732E+01    1.3028257750454745E+01    4.7994276390472983E+00
                        Si    1.5769074575535752E+01    1.3022006244413943E+01    2.0586108091871944E+00
                        Si    1.3022006245062986E+01    1.5769074576333946E+01    2.0586108090654971E+00
                        Si    1.1652882205651562E+01    1.4397772003493781E+01    3.4299133838918441E+00
                        Si    1.4397772003388578E+01    1.1652882205533812E+01    3.4299133839457143E+00
                        Si    1.4405562246281267E+01    1.4405562246545626E+01    7.0253182590467267E-01
                        Si    1.5769074575109391E+01    1.5769074575791489E+01    4.8056791449701555E+00
                        Si    1.1656177280210541E+01    1.1656177280190278E+01    6.1715081073757032E+00
                        Si    1.3028489674370681E+01    1.3028489673670675E+01    1.0286027089728760E+01
                        Si    1.5771431647269035E+01    1.3027181812092103E+01    7.5432781336355497E+00
                        Si    1.3027181812743205E+01    1.5771431647987157E+01    7.5432781336258037E+00
                        Si    1.1656610738650501E+01    1.4401204561081068E+01    8.9139181739979101E+00
                        Si    1.4401204561005521E+01    1.1656610738597717E+01    8.9139181740126556E+00
                        Si    1.4397772003201904E+01    1.4397772003247956E+01    6.1748031823487439E+00
                        Si    1.5771091983526741E+01    1.5771091984205990E+01    1.0282502728684111E+01
                        Si    1.1658431938541542E+01    1.1658431938483988E+01    1.1658431938357394E+01
                        Si    1.3036996441466178E+01    1.3036996440900099E+01    1.5765587895572081E+01
                        Si    1.5765587892726275E+01    1.3036996440543392E+01    1.3036996438852876E+01
                        Si    1.3036996441200234E+01    1.5765587893421936E+01    1.3036996438935329E+01
                        Si    1.1658126977751165E+01    1.4400449167045075E+01    1.4400449167249381E+01
                        Si    1.4400449166940184E+01    1.1658126977637608E+01    1.4400449167209050E+01
                        Si    1.4400449166802254E+01    1.4400449166857610E+01    1.1658126977337687E+01
                        Si    1.5767111720054414E+01    1.5767111720950872E+01    1.5767111723724728E+01
                &END COORD
                &KIND Si   
                        ELEMENT Si
                        BASIS_SET pob-DZVP
                        POTENTIAL ALL
                &END KIND
                &KIND P
                        ELEMENT P
                        BASIS_SET 6-311G**
                        POTENTIAL ALL
                        MAGNETIZATION 1
                &END KIND
        &END SUBSYS

        &DFT
                BASIS_SET_FILE_NAME  BASIS_pob
                BASIS_SET_FILE_NAME  EMSL_BASIS_SETS
                POTENTIAL_FILE_NAME  POTENTIAL
                WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
                CHARGE    0 #Net charge
                MULTIPLICITY    2 #Spin multiplicity
                LSD
                #&KPOINTS
                #        SCHEME MONKHORST-PACK  2  2  2
                #        SYMMETRY F #If using symmetry to reduce the number of k-points
                #&END KPOINTS
                &QS
                        EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
                        #EPS_PGF_ORB 1E-20
                        METHOD GAPW
                &END QS
                &POISSON
                        PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
                        PSOLVER PERIODIC #The way to solve Poisson equation
                &END POISSON
                &XC
                        &XC_FUNCTIONAL PBE
                        &END XC_FUNCTIONAL
                &END XC
                #&XC
                #        &XC_FUNCTIONAL
                #                &XWPBE
                #                        SCALE_X -0.13
                #                        SCALE_X0 1.0
                #                        OMEGA 0.11
                #                &END XWPBE
                #                &PBE
                #                        SCALE_X 0.0
                #                        SCALE_C 1.0
                #                &END PBE
                #        &END XC_FUNCTIONAL
                #        &HF
                #                FRACTION 0.13
                #                &SCREENING
                #                        EPS_SCHWARZ 1E-6 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy
                #                        SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI
                #                        EPS_SCHWARZ_FORCES 1E-5
                #                &END SCREENING
                #                &INTERACTION_POTENTIAL
                #                        POTENTIAL_TYPE SHORTRANGE
                #                        OMEGA 0.11
                #                &END INTERACTION_POTENTIAL
                #                &MEMORY
                #                        MAX_MEMORY 10 #Memory(MB) per MPI process for calculating HF exchange
                #                        EPS_STORAGE_SCALING 0.1
                #                &END MEMORY
                #        &END HF
                #&END XC
                &MGRID
                        CUTOFF 450
                        REL_CUTOFF 60
                &END MGRID
                &SCF
                        MAX_SCF 200
                        EPS_SCF 1.0E-05 #Convergence threshold of density matrix during SCF
                        SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
                        MAX_ITER_LUMO 16000
                        #ADDED_MOS 10 10
                        &DIAGONALIZATION
                                ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
                        &END DIAGONALIZATION
                        &MIXING #How to mix old and new density matrices
                                METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
                                ALPHA 0.2 #Default. Mixing 40% of new density matrix with the old one
                                NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
                        &END MIXING
                        &PRINT
                                &RESTART OFF #Use "&RESTART OFF" can prevent generating wfn file
                                &END RESTART
                        &END PRINT
                &END SCF
                #&PRINT
                #        &MO_CUBES
                #                WRITE_CUBE F
                #                NHOMO 1
                #                NLUMO 1
                #        &END MO_CUBES
                #        &HYPERFINE_COUPLING_TENSOR
                #        &END HYPERFINE_COUPLING_TENSOR
                #&END PRINT
        &END DFT
        #STRESS_TENSOR ANALYTICAL
        &PROPERTIES
                &LINRES
                        MAX_ITER 200
                        PRECONDITIONER FULL_SINGLE_INVERSE
                        RESTART T
                        &LOCALIZE
                                RESTART T
                                #EPS_LOCALIZATION 1E-10
                                #MAX_ITER 100
                                #METHOD CRAZY
                                #&PRINT
                                #        &LOC_RESTART 
                                #        &END
                                #&END PRINT
                        &END LOCALIZE
                        &CURRENT
                                GAUGE ATOM
                                SELECTED_STATES_ON_ATOM_LIST 1
                        &END CURRENT
                        &EPR
                                &PRINT
                                        &G_TENSOR
                                                SOO_RHO_HARD
                                                #&XC
                                                #        &XC_FUNCTIONAL PBE
                                                #        &END XC_FUNCTIONAL
                                                #&END XC
                                        &END G_TENSOR
                                &END PRINT
                        &END
                &END
        &END
        &PRINT
                &FORCES ON
                &END
                &STRESS_TENSOR ON
                &END
        &END PRINT
&END FORCE_EVAL
&MOTION
        &CELL_OPT
                MAX_ITER 250 #Maximum number of geometry optimization
                EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
                CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
                KEEP_ANGLES F #If T, then cell angles will be kepted
                KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
                TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
                #The following thresholds of optimization convergence are the default ones
                MAX_DR 3E-3 #Maximum geometry change
                RMS_DR 1.5E-3 #RMS geometry change
                MAX_FORCE 4.5E-4 #Maximum force
                RMS_FORCE 3E-4 #RMS force
                STEP_START_VAL  3
                PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
                OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
                &BFGS
                        TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
                        #     RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
                        #     RESTART_FILE_NAME to_be_specified
                &END BFGS
        &END CELL_OPT
        &PRINT
                &RESTART
                        BACKUP_COPIES 0 #Maximum number of backing up restart file
                &END RESTART
                &RESTART_HISTORY
                        &EACH
                                CELL_OPT 0 #How often a history .restart file is generated, 0 means never
                        &END EACH
                &END RESTART_HISTORY
        &END PRINT
&END MOTION

-------------- next part --------------
 JOBID| JOBFS                                                  38597289.gadi-pbs
 DBCSR| CPU Multiplication driver                                           XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              F
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
 DBCSR| MPI: My node id                                                        0
 DBCSR| MPI: Number of nodes                                                  96
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2022-04-19 08:43:12.107
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-2545.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                               2296390
  **** **  *******  **  PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k/supercel
                                           l/3x3x3/1P/6-311G/kpoints1_cell_opt/g
                                           -tensor-SELECTED_STATES_ON_ATOM_LIST/
                                           gauge-atom

 CP2K| version string:                                          CP2K version 9.1
 CP2K| source code revision number:                                  git:d8d7100
 CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
 CP2K|             max_contr=4 spglib mkl check_diag libvori libbqb
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Apr 5 20:17:41 AEST 2022
 CP2K| Program compiled on                     gadi-cpu-clx-1394.gadi.nci.org.au
 CP2K| Program compiled for                               Linux-x86-64-intel-nci
 CP2K| Data directory path                            /home/561/hm1876/cp2k/data
 CP2K| Input file name                                                  cp2k.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_pob
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                       cp2k
 GLOBAL| Run type                                                             LR
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                            ELPA
 GLOBAL| Minimum number of eigenvectors for ELPA usage                        16
 GLOBAL| Orthonormality check for eigenvectors enabled                 5.000E-14
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            96
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE)        default
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
 GLOBAL| CPUID                                                              1003

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197732188     197732148     197732188     197732168
 MEMORY| MemFree             156453872     145194236     156453872     150823854
 MEMORY| Buffers                     4             4             4             4
 MEMORY| Cached               17715756      17715756      28797344      23256550
 MEMORY| Slab                  6253192       6253192       6517640       6385416
 MEMORY| SReclaimable           471248        471248        493808        482528
 MEMORY| MemLikelyFree       174640880     174485392     174640880     174562936


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                      4456.547760
 CELL_TOP| Vector a [angstrom    16.456     0.000     0.000   |a| =    16.456325
 CELL_TOP| Vector b [angstrom     0.000    16.456     0.000   |b| =    16.456325
 CELL_TOP| Vector c [angstrom     0.000     0.000    16.456   |c| =    16.456325
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                          NO
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                          4456.547760
 CELL| Vector a [angstrom]:      16.456     0.000     0.000   |a| =    16.456325
 CELL| Vector b [angstrom]:       0.000    16.456     0.000   |b| =    16.456325
 CELL| Vector c [angstrom]:       0.000     0.000    16.456   |c| =    16.456325
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                      4456.547760
 CELL_REF| Vector a [angstrom    16.456     0.000     0.000   |a| =    16.456325
 CELL_REF| Vector b [angstrom     0.000    16.456     0.000   |b| =    16.456325
 CELL_REF| Vector c [angstrom     0.000     0.000    16.456   |c| =    16.456325
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2021)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             2
 DFT| Number of spin states                                                    2
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             

 QS| Method:                                                                GAPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                225.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               225.0
 QS|                           2) grid level                                75.0
 QS|                           3) grid level                                25.0
 QS|                           4) grid level                                 8.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-16
 QS|                         eps_rho_gspace:                             1.0E-14
 QS|                         eps_rho_rspace:                             1.0E-14
 QS|                         eps_gvg_rspace:                             1.0E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-09
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-14
 QS| GAPW|   atom-r-grid: quadrature:                                     GC_LOG
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: P                                     Number of atoms:       1

     Orbital Basis Set                                                  6-311G**

       Number of orbital shell sets:                                          11
       Number of orbital shells:                                              12
       Number of primitive Cartesian functions:                               22
       Number of Cartesian basis functions:                                   27
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s            77492.400000       2.585268
                                                     11605.800000       4.835730
                                                      2645.960000       8.193040
                                                       754.976000      12.670224
                                                       248.755000      16.883827
                                                        91.156500      11.842990
                                                        36.225700       0.000000
                                                        15.211300       0.000000

                          1       2    2s            77492.400000       0.000000
                                                     11605.800000       0.000000
                                                      2645.960000       0.000000
                                                       754.976000       0.000000
                                                       248.755000       0.000000
                                                        91.156500       3.369477
                                                        36.225700       6.605233
                                                        15.211300       1.448406

                          2       1    1s                4.794170       2.309113

                          3       1    1s                1.807930       1.111210

                          4       1    1s                0.356816       0.329036

                          5       1    1s                0.114783       0.140546

                          6       1    1px             384.843000      22.367400
                                                        90.552100      27.821388
                                                        29.133900      28.217572
                                                        10.886200      20.522404
                          6       1    1py             384.843000      22.367400
                                                        90.552100      27.821388
                                                        29.133900      28.217572
                                                        10.886200      20.522404
                          6       1    1pz             384.843000      22.367400
                                                        90.552100      27.821388
                                                        29.133900      28.217572
                                                        10.886200      20.522404

                          7       1    1px               4.352590       5.630872
                                                         1.777060       1.251861
                          7       1    1py               4.352590       5.630872
                                                         1.777060       1.251861
                          7       1    1pz               4.352590       5.630872
                                                         1.777060       1.251861

                          8       1    1px               0.697005       0.907789
                          8       1    1py               0.697005       0.907789
                          8       1    1pz               0.697005       0.907789

                          9       1    1px               0.253532       0.256437
                          9       1    1py               0.253532       0.256437
                          9       1    1pz               0.253532       0.256437

                         10       1    1px               0.068493       0.049946
                         10       1    1py               0.068493       0.049946
                         10       1    1pz               0.068493       0.049946

                         11       1    1dx2              0.550000       0.578155
                         11       1    1dxy              0.550000       1.001394
                         11       1    1dxz              0.550000       1.001394
                         11       1    1dy2              0.550000       0.578155
                         11       1    1dyz              0.550000       1.001394
                         11       1    1dz2              0.550000       0.578155

       Atomic covalent radius [Angstrom]:                                  1.060

       Atomic van der Waals radius [Angstrom]:                             1.800

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                           6-311G**_soft

       Number of orbital shell sets:                                          11
       Number of orbital shells:                                              12
       Number of primitive Cartesian functions:                                8
       Number of Cartesian basis functions:                                   27
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s         

                          1       2    2s         

                          2       1    1s         

                          3       1    1s                1.807930       1.111210

                          4       1    1s                0.356816       0.329036

                          5       1    1s                0.114783       0.140546

                          6       1    1px        
                          6       1    1py        
                          6       1    1pz        

                          7       1    1px               1.777060       1.251861
                          7       1    1py               1.777060       1.251861
                          7       1    1pz               1.777060       1.251861

                          8       1    1px               0.697005       0.907789
                          8       1    1py               0.697005       0.907789
                          8       1    1pz               0.697005       0.907789

                          9       1    1px               0.253532       0.256437
                          9       1    1py               0.253532       0.256437
                          9       1    1pz               0.253532       0.256437

                         10       1    1px               0.068493       0.049946
                         10       1    1py               0.068493       0.049946
                         10       1    1pz               0.068493       0.049946

                         11       1    1dx2              0.550000       0.578155
                         11       1    1dxy              0.550000       1.001394
                         11       1    1dxz              0.550000       1.001394
                         11       1    1dy2              0.550000       0.578155
                         11       1    1dyz              0.550000       1.001394
                         11       1    1dz2              0.550000       0.578155

     AE Potential information for                                            ALL

       Description:                                       All-electron potential
                                          Krack, Parrinello, PCCP 2, 2105 (2000)

       Gaussian exponent of the core charge distribution:               2.704164
       Electronic configuration (s p d ...):                           6   9   0

  2. Atomic kind: Si                                    Number of atoms:     215

     Orbital Basis Set                                                  pob-DZVP

       Number of orbital shell sets:                                           8
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                               18
       Number of Cartesian basis functions:                                   19
       Number of spherical basis functions:                                   18
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s             6903.711869       3.014420
                                                      1038.434642       5.442152
                                                       235.875815       8.044311
                                                        66.069385       7.905954
                                                        20.247946       2.920204

                          2       1    1s               34.353482       0.908517
                                                         3.637079      -1.024277
                                                         1.400205      -0.481456

                          3       1    1s                0.607136       0.490201

                          4       1    1s                0.156097       0.176993

                          5       1    1px             179.839074       9.512717
                                                        41.907259      10.795372
                                                        12.955294       8.963264
                                                         4.438327       4.421389
                                                         1.546225       0.946740
                          5       1    1py             179.839074       9.512717
                                                        41.907259      10.795372
                                                        12.955294       8.963264
                                                         4.438327       4.421389
                                                         1.546225       0.946740
                          5       1    1pz             179.839074       9.512717
                                                        41.907259      10.795372
                                                        12.955294       8.963264
                                                         4.438327       4.421389
                                                         1.546225       0.946740

                          6       1    1px               0.373871       0.416718
                          6       1    1py               0.373871       0.416718
                          6       1    1pz               0.373871       0.416718

                          7       1    1px               0.140074       0.122149
                          7       1    1py               0.140074       0.122149
                          7       1    1pz               0.140074       0.122149

                          8       1    1dx2              0.350000       0.262137
                          8       1    1dxy              0.350000       0.454035
                          8       1    1dxz              0.350000       0.454035
                          8       1    1dy2              0.350000       0.262137
                          8       1    1dyz              0.350000       0.454035
                          8       1    1dz2              0.350000       0.262137

       Atomic covalent radius [Angstrom]:                                  1.110

       Atomic van der Waals radius [Angstrom]:                             2.100

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                           pob-DZVP_soft

       Number of orbital shell sets:                                           8
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                8
       Number of Cartesian basis functions:                                   19
       Number of spherical basis functions:                                   18
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s         

                          2       1    1s                3.637079      -1.024277
                                                         1.400205      -0.481456

                          3       1    1s                0.607136       0.490201

                          4       1    1s                0.156097       0.176993

                          5       1    1px               1.546225       0.946740
                          5       1    1py               1.546225       0.946740
                          5       1    1pz               1.546225       0.946740

                          6       1    1px               0.373871       0.416718
                          6       1    1py               0.373871       0.416718
                          6       1    1pz               0.373871       0.416718

                          7       1    1px               0.140074       0.122149
                          7       1    1py               0.140074       0.122149
                          7       1    1pz               0.140074       0.122149

                          8       1    1dx2              0.350000       0.262137
                          8       1    1dxy              0.350000       0.454035
                          8       1    1dxz              0.350000       0.454035
                          8       1    1dy2              0.350000       0.262137
                          8       1    1dyz              0.350000       0.454035
                          8       1    1dz2              0.350000       0.262137

     AE Potential information for                                            ALL

       Description:                                       All-electron potential
                                          Krack, Parrinello, PCCP 2, 2105 (2000)

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                           6   8   0


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                        216
                             - Shell sets:                                  1731
                             - Shells:                                      1732
                             - Primitive Cartesian functions:               3892
                             - Cartesian basis functions:                   4112
                             - Spherical basis functions:                   3896

  Maximum angular momentum of the orbital basis functions:                     2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

 Atom  Kind  Element       X           Y           Z          Z(eff)       Mass
    1   1 P   15       0.685680    0.685680    0.685680      15.0000     30.9738
    2   2 Si  14       2.058611    2.058611    4.805679      14.0000     28.0855
    3   2 Si  14       4.805679    2.058611    2.058611      14.0000     28.0855
    4   2 Si  14       2.058611    4.805679    2.058611      14.0000     28.0855
    5   2 Si  14       0.702532    3.422123    3.422123      14.0000     28.0855
    6   2 Si  14       3.422123    0.702532    3.422123      14.0000     28.0855
    7   2 Si  14       3.422123    3.422123    0.702532      14.0000     28.0855
    8   2 Si  14       4.799428    4.799428    4.799428      14.0000     28.0855
    9   2 Si  14       0.685680    0.685680    6.174978      14.0000     28.0855
   10   2 Si  14       2.056593    2.056593   10.282503      14.0000     28.0855
   11   2 Si  14       4.800504    2.056254    7.543278      14.0000     28.0855
   12   2 Si  14       2.056254    4.800504    7.543278      14.0000     28.0855
   13   2 Si  14       0.685680    3.427362    8.913843      14.0000     28.0855
   14   2 Si  14       3.427362    0.685680    8.913843      14.0000     28.0855
   15   2 Si  14       3.429913    3.429913    6.174803      14.0000     28.0855
   16   2 Si  14       4.799196    4.799196   10.286027      14.0000     28.0855
   17   2 Si  14       0.685680    0.685680   11.652707      14.0000     28.0855
   18   2 Si  14       2.060574    2.060574   15.767112      14.0000     28.0855
   19   2 Si  14       4.790689    2.062097   13.036996      14.0000     28.0855
   20   2 Si  14       2.062097    4.790689   13.036996      14.0000     28.0855
   21   2 Si  14       0.668829    3.422123   14.405562      14.0000     28.0855
   22   2 Si  14       3.422123    0.668829   14.405562      14.0000     28.0855
   23   2 Si  14       3.427236    3.427236   11.658127      14.0000     28.0855
   24   2 Si  14       4.790689    4.790689   15.765588      14.0000     28.0855
   25   2 Si  14       0.685680    6.174978    0.685680      14.0000     28.0855
   26   2 Si  14       2.056254    7.543278    4.800504      14.0000     28.0855
   27   2 Si  14       4.800504    7.543278    2.056254      14.0000     28.0855
   28   2 Si  14       2.056593   10.282503    2.056593      14.0000     28.0855
   29   2 Si  14       0.685680    8.913843    3.427362      14.0000     28.0855
   30   2 Si  14       3.429913    6.174803    3.429913      14.0000     28.0855
   31   2 Si  14       3.427362    8.913843    0.685680      14.0000     28.0855
   32   2 Si  14       4.799196   10.286027    4.799196      14.0000     28.0855
   33   2 Si  14       0.686890    6.165813    6.165813      14.0000     28.0855
   34   2 Si  14       2.055441    7.538879   10.288806      14.0000     28.0855
   35   2 Si  14       4.798817    7.542113    7.542113      14.0000     28.0855
   36   2 Si  14       2.055441   10.288806    7.538879      14.0000     28.0855
   37   2 Si  14       0.685680    8.913843    8.913843      14.0000     28.0855
   38   2 Si  14       3.426481    6.171075    8.913918      14.0000     28.0855
   39   2 Si  14       3.426481    8.913918    6.171075      14.0000     28.0855
   40   2 Si  14       4.798817   10.285572   10.285572      14.0000     28.0855
   41   2 Si  14       0.684470    6.165813   11.661872      14.0000     28.0855
   42   2 Si  14       2.056593    7.545183   15.771092      14.0000     28.0855
   43   2 Si  14       4.799196    7.541658   13.028490      14.0000     28.0855
   44   2 Si  14       2.056254   10.284407   13.027182      14.0000     28.0855
   45   2 Si  14       0.685680    8.913843   14.400323      14.0000     28.0855
   46   2 Si  14       3.427236    6.169558   14.400449      14.0000     28.0855
   47   2 Si  14       3.426481    8.913767   11.656611      14.0000     28.0855
   48   2 Si  14       4.800504   10.284407   15.771432      14.0000     28.0855
   49   2 Si  14       0.685680   11.652707    0.685680      14.0000     28.0855
   50   2 Si  14       2.062097   13.036996    4.790689      14.0000     28.0855
   51   2 Si  14       4.790689   13.036996    2.062097      14.0000     28.0855
   52   2 Si  14       2.060574   15.767112    2.060574      14.0000     28.0855
   53   2 Si  14       0.668829   14.405562    3.422123      14.0000     28.0855
   54   2 Si  14       3.427236   11.658127    3.427236      14.0000     28.0855
   55   2 Si  14       3.422123   14.405562    0.668829      14.0000     28.0855
   56   2 Si  14       4.790689   15.765588    4.790689      14.0000     28.0855
   57   2 Si  14       0.684470   11.661872    6.165813      14.0000     28.0855
   58   2 Si  14       2.056254   13.027182   10.284407      14.0000     28.0855
   59   2 Si  14       4.799196   13.028490    7.541658      14.0000     28.0855
   60   2 Si  14       2.056593   15.771092    7.545183      14.0000     28.0855
   61   2 Si  14       0.685680   14.400323    8.913843      14.0000     28.0855
   62   2 Si  14       3.426481   11.656611    8.913767      14.0000     28.0855
   63   2 Si  14       3.427236   14.400449    6.169558      14.0000     28.0855
   64   2 Si  14       4.800504   15.771432   10.284407      14.0000     28.0855
   65   2 Si  14       0.686890   11.661872   11.661872      14.0000     28.0855
   66   2 Si  14       2.058611   13.022006   15.769075      14.0000     28.0855
   67   2 Si  14       4.799428   13.028258   13.028258      14.0000     28.0855
   68   2 Si  14       2.058611   15.769075   13.022006      14.0000     28.0855
   69   2 Si  14       0.702532   14.405562   14.405562      14.0000     28.0855
   70   2 Si  14       3.429913   11.652882   14.397772      14.0000     28.0855
   71   2 Si  14       3.429913   14.397772   11.652882      14.0000     28.0855
   72   2 Si  14       4.805679   15.769075   15.769075      14.0000     28.0855
   73   2 Si  14       6.174978    0.685680    0.685680      14.0000     28.0855
   74   2 Si  14       7.543278    2.056254    4.800504      14.0000     28.0855
   75   2 Si  14      10.282503    2.056593    2.056593      14.0000     28.0855
   76   2 Si  14       7.543278    4.800504    2.056254      14.0000     28.0855
   77   2 Si  14       6.174803    3.429913    3.429913      14.0000     28.0855
   78   2 Si  14       8.913843    0.685680    3.427362      14.0000     28.0855
   79   2 Si  14       8.913843    3.427362    0.685680      14.0000     28.0855
   80   2 Si  14      10.286027    4.799196    4.799196      14.0000     28.0855
   81   2 Si  14       6.165813    0.686890    6.165813      14.0000     28.0855
   82   2 Si  14       7.538879    2.055441   10.288806      14.0000     28.0855
   83   2 Si  14      10.288806    2.055441    7.538879      14.0000     28.0855
   84   2 Si  14       7.542113    4.798817    7.542113      14.0000     28.0855
   85   2 Si  14       6.171075    3.426481    8.913918      14.0000     28.0855
   86   2 Si  14       8.913843    0.685680    8.913843      14.0000     28.0855
   87   2 Si  14       8.913918    3.426481    6.171075      14.0000     28.0855
   88   2 Si  14      10.285572    4.798817   10.285572      14.0000     28.0855
   89   2 Si  14       6.165813    0.684470   11.661872      14.0000     28.0855
   90   2 Si  14       7.545183    2.056593   15.771092      14.0000     28.0855
   91   2 Si  14      10.284407    2.056254   13.027182      14.0000     28.0855
   92   2 Si  14       7.541658    4.799196   13.028490      14.0000     28.0855
   93   2 Si  14       6.169558    3.427236   14.400449      14.0000     28.0855
   94   2 Si  14       8.913843    0.685680   14.400323      14.0000     28.0855
   95   2 Si  14       8.913767    3.426481   11.656611      14.0000     28.0855
   96   2 Si  14      10.284407    4.800504   15.771432      14.0000     28.0855
   97   2 Si  14       6.165813    6.165813    0.686890      14.0000     28.0855
   98   2 Si  14       7.542113    7.542113    4.798817      14.0000     28.0855
   99   2 Si  14      10.288806    7.538879    2.055441      14.0000     28.0855
  100   2 Si  14       7.538879   10.288806    2.055441      14.0000     28.0855
  101   2 Si  14       6.171075    8.913918    3.426481      14.0000     28.0855
  102   2 Si  14       8.913918    6.171075    3.426481      14.0000     28.0855
  103   2 Si  14       8.913843    8.913843    0.685680      14.0000     28.0855
  104   2 Si  14      10.285572   10.285572    4.798817      14.0000     28.0855
  105   2 Si  14       6.171508    6.171508    6.171508      14.0000     28.0855
  106   2 Si  14       7.541917    7.541917   10.285768      14.0000     28.0855
  107   2 Si  14      10.285768    7.541917    7.541917      14.0000     28.0855
  108   2 Si  14       7.541917   10.285768    7.541917      14.0000     28.0855
  109   2 Si  14       6.171002    8.913843    8.913843      14.0000     28.0855
  110   2 Si  14       8.913843    6.171002    8.913843      14.0000     28.0855
  111   2 Si  14       8.913843    8.913843    6.171002      14.0000     28.0855
  112   2 Si  14      10.285768   10.285768   10.285768      14.0000     28.0855
  113   2 Si  14       6.169253    6.169253   11.658432      14.0000     28.0855
  114   2 Si  14       7.538879    7.538879   15.772244      14.0000     28.0855
  115   2 Si  14      10.285572    7.542113   13.028868      14.0000     28.0855
  116   2 Si  14       7.542113   10.285572   13.028868      14.0000     28.0855
  117   2 Si  14       6.171075    8.913767   14.401205      14.0000     28.0855
  118   2 Si  14       8.913767    6.171075   14.401205      14.0000     28.0855
  119   2 Si  14       8.913843    8.913843   11.656683      14.0000     28.0855
  120   2 Si  14      10.288806   10.288806   15.772244      14.0000     28.0855
  121   2 Si  14       6.165813   11.661872    0.684470      14.0000     28.0855
  122   2 Si  14       7.541658   13.028490    4.799196      14.0000     28.0855
  123   2 Si  14      10.284407   13.027182    2.056254      14.0000     28.0855
  124   2 Si  14       7.545183   15.771092    2.056593      14.0000     28.0855
  125   2 Si  14       6.169558   14.400449    3.427236      14.0000     28.0855
  126   2 Si  14       8.913767   11.656611    3.426481      14.0000     28.0855
  127   2 Si  14       8.913843   14.400323    0.685680      14.0000     28.0855
  128   2 Si  14      10.284407   15.771432    4.800504      14.0000     28.0855
  129   2 Si  14       6.169253   11.658432    6.169253      14.0000     28.0855
  130   2 Si  14       7.542113   13.028868   10.285572      14.0000     28.0855
  131   2 Si  14      10.285572   13.028868    7.542113      14.0000     28.0855
  132   2 Si  14       7.538879   15.772244    7.538879      14.0000     28.0855
  133   2 Si  14       6.171075   14.401205    8.913767      14.0000     28.0855
  134   2 Si  14       8.913843   11.656683    8.913843      14.0000     28.0855
  135   2 Si  14       8.913767   14.401205    6.171075      14.0000     28.0855
  136   2 Si  14      10.288806   15.772244   10.288806      14.0000     28.0855
  137   2 Si  14       6.171508   11.656177   11.656177      14.0000     28.0855
  138   2 Si  14       7.543278   13.027182   15.771432      14.0000     28.0855
  139   2 Si  14      10.286027   13.028490   13.028490      14.0000     28.0855
  140   2 Si  14       7.543278   15.771432   13.027182      14.0000     28.0855
  141   2 Si  14       6.174803   14.397772   14.397772      14.0000     28.0855
  142   2 Si  14       8.913918   11.656611   14.401205      14.0000     28.0855
  143   2 Si  14       8.913918   14.401205   11.656611      14.0000     28.0855
  144   2 Si  14      10.282503   15.771092   15.771092      14.0000     28.0855
  145   2 Si  14      11.652707    0.685680    0.685680      14.0000     28.0855
  146   2 Si  14      13.036996    2.062097    4.790689      14.0000     28.0855
  147   2 Si  14      15.767112    2.060574    2.060574      14.0000     28.0855
  148   2 Si  14      13.036996    4.790689    2.062097      14.0000     28.0855
  149   2 Si  14      11.658127    3.427236    3.427236      14.0000     28.0855
  150   2 Si  14      14.405562    0.668829    3.422123      14.0000     28.0855
  151   2 Si  14      14.405562    3.422123    0.668829      14.0000     28.0855
  152   2 Si  14      15.765588    4.790689    4.790689      14.0000     28.0855
  153   2 Si  14      11.661872    0.684470    6.165813      14.0000     28.0855
  154   2 Si  14      13.027182    2.056254   10.284407      14.0000     28.0855
  155   2 Si  14      15.771092    2.056593    7.545183      14.0000     28.0855
  156   2 Si  14      13.028490    4.799196    7.541658      14.0000     28.0855
  157   2 Si  14      11.656611    3.426481    8.913767      14.0000     28.0855
  158   2 Si  14      14.400323    0.685680    8.913843      14.0000     28.0855
  159   2 Si  14      14.400449    3.427236    6.169558      14.0000     28.0855
  160   2 Si  14      15.771432    4.800504   10.284407      14.0000     28.0855
  161   2 Si  14      11.661872    0.686890   11.661872      14.0000     28.0855
  162   2 Si  14      13.022006    2.058611   15.769075      14.0000     28.0855
  163   2 Si  14      15.769075    2.058611   13.022006      14.0000     28.0855
  164   2 Si  14      13.028258    4.799428   13.028258      14.0000     28.0855
  165   2 Si  14      11.652882    3.429913   14.397772      14.0000     28.0855
  166   2 Si  14      14.405562    0.702532   14.405562      14.0000     28.0855
  167   2 Si  14      14.397772    3.429913   11.652882      14.0000     28.0855
  168   2 Si  14      15.769075    4.805679   15.769075      14.0000     28.0855
  169   2 Si  14      11.661872    6.165813    0.684470      14.0000     28.0855
  170   2 Si  14      13.028490    7.541658    4.799196      14.0000     28.0855
  171   2 Si  14      15.771092    7.545183    2.056593      14.0000     28.0855
  172   2 Si  14      13.027182   10.284407    2.056254      14.0000     28.0855
  173   2 Si  14      11.656611    8.913767    3.426481      14.0000     28.0855
  174   2 Si  14      14.400449    6.169558    3.427236      14.0000     28.0855
  175   2 Si  14      14.400323    8.913843    0.685680      14.0000     28.0855
  176   2 Si  14      15.771432   10.284407    4.800504      14.0000     28.0855
  177   2 Si  14      11.658432    6.169253    6.169253      14.0000     28.0855
  178   2 Si  14      13.028868    7.542113   10.285572      14.0000     28.0855
  179   2 Si  14      15.772244    7.538879    7.538879      14.0000     28.0855
  180   2 Si  14      13.028868   10.285572    7.542113      14.0000     28.0855
  181   2 Si  14      11.656683    8.913843    8.913843      14.0000     28.0855
  182   2 Si  14      14.401205    6.171075    8.913767      14.0000     28.0855
  183   2 Si  14      14.401205    8.913767    6.171075      14.0000     28.0855
  184   2 Si  14      15.772244   10.288806   10.288806      14.0000     28.0855
  185   2 Si  14      11.656177    6.171508   11.656177      14.0000     28.0855
  186   2 Si  14      13.027182    7.543278   15.771432      14.0000     28.0855
  187   2 Si  14      15.771432    7.543278   13.027182      14.0000     28.0855
  188   2 Si  14      13.028490   10.286027   13.028490      14.0000     28.0855
  189   2 Si  14      11.656611    8.913918   14.401205      14.0000     28.0855
  190   2 Si  14      14.397772    6.174803   14.397772      14.0000     28.0855
  191   2 Si  14      14.401205    8.913918   11.656611      14.0000     28.0855
  192   2 Si  14      15.771092   10.282503   15.771092      14.0000     28.0855
  193   2 Si  14      11.661872   11.661872    0.686890      14.0000     28.0855
  194   2 Si  14      13.028258   13.028258    4.799428      14.0000     28.0855
  195   2 Si  14      15.769075   13.022006    2.058611      14.0000     28.0855
  196   2 Si  14      13.022006   15.769075    2.058611      14.0000     28.0855
  197   2 Si  14      11.652882   14.397772    3.429913      14.0000     28.0855
  198   2 Si  14      14.397772   11.652882    3.429913      14.0000     28.0855
  199   2 Si  14      14.405562   14.405562    0.702532      14.0000     28.0855
  200   2 Si  14      15.769075   15.769075    4.805679      14.0000     28.0855
  201   2 Si  14      11.656177   11.656177    6.171508      14.0000     28.0855
  202   2 Si  14      13.028490   13.028490   10.286027      14.0000     28.0855
  203   2 Si  14      15.771432   13.027182    7.543278      14.0000     28.0855
  204   2 Si  14      13.027182   15.771432    7.543278      14.0000     28.0855
  205   2 Si  14      11.656611   14.401205    8.913918      14.0000     28.0855
  206   2 Si  14      14.401205   11.656611    8.913918      14.0000     28.0855
  207   2 Si  14      14.397772   14.397772    6.174803      14.0000     28.0855
  208   2 Si  14      15.771092   15.771092   10.282503      14.0000     28.0855
  209   2 Si  14      11.658432   11.658432   11.658432      14.0000     28.0855
  210   2 Si  14      13.036996   13.036996   15.765588      14.0000     28.0855
  211   2 Si  14      15.765588   13.036996   13.036996      14.0000     28.0855
  212   2 Si  14      13.036996   15.765588   13.036996      14.0000     28.0855
  213   2 Si  14      11.658127   14.400449   14.400449      14.0000     28.0855
  214   2 Si  14      14.400449   11.658127   14.400449      14.0000     28.0855
  215   2 Si  14      14.400449   14.400449   11.658127      14.0000     28.0855
  216   2 Si  14      15.767112   15.767112   15.767112      14.0000     28.0855




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                             200
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    225.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -108     107                Points:         216
 PW_GRID|   Bounds   2           -108     107                Points:         216
 PW_GRID|   Bounds   3           -108     107                Points:         216
 PW_GRID| Volume element (a.u.^3)  0.2984E-02     Volume (a.u.^3)     30074.2754
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           104976.0      104976      104976
 PW_GRID|   G-Rays                                 486.0         486         486
 PW_GRID|   Real Space Points                   104976.0      139968       93312

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -62      62                Points:         125
 PW_GRID|   Bounds   2            -62      62                Points:         125
 PW_GRID|   Bounds   3            -62      62                Points:         125
 PW_GRID| Volume element (a.u.^3)  0.1540E-01     Volume (a.u.^3)     30074.2754
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            20345.1       20500       20250
 PW_GRID|   G-Rays                                 162.8         164         162
 PW_GRID|   Real Space Points                    20345.1       31250       15625

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.8057E-01     Volume (a.u.^3)     30074.2754
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3960        3816
 PW_GRID|   G-Rays                                  54.0          55          53
 PW_GRID|   Real Space Points                     3888.0        5184           0

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.3300         Volume (a.u.^3)     30074.2754
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        1080         855
 PW_GRID|   G-Rays                                  21.1          24          19
 PW_GRID|   Real Space Points                      949.2        2025           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -108     107                Points:         216
 RS_GRID|   Bounds   2           -108     107                Points:         216
 RS_GRID|   Bounds   3           -108     107                Points:         216
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         28
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         28
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         28
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 110.0         110         110
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  92.0          92          92

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -62      62                Points:         125
 RS_GRID|   Bounds   2            -62      62                Points:         125
 RS_GRID|   Bounds   3            -62      62                Points:         125
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         30
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         30
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         30
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  91.2          92          91
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  91.2          92          91
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  80.8          81          80

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                       1513
 Number of occupied orbitals:                                               1513
 Number of molecular orbitals:                                              1513

 Spin 2

 Number of electrons:                                                       1512
 Number of occupied orbitals:                                               1512
 Number of molecular orbitals:                                              1512

 Number of orbital functions:                                               3896
 Number of independent orbital functions:                                   3896

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.20E+00    4.1     0.00000729    -62539.7830360558 -6.25E+04

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1563.2797911971     1461.7202088029
  Core density on regular grids:             3025.0000000000        0.0000000000
  Hard and soft densities (Lebedev):        -3245.7000578049    -1783.9798891731
  Total Rho_soft + Rho1_hard - Rho1_soft    -3024.9999598289
  Total charge density (r-space):               0.0000401711
  Total Rho_soft + Rho0_soft (g-space):         0.0000670114

  Overlap energy of the core charge distribution:               0.00000001027484
  Self energy of the core charge distribution:             -27164.59529749810099
  Core Hamiltonian energy:                                 -34972.50742366731720
  Hartree energy:                                            3534.20666845322103
  Exchange-correlation energy:                               -863.85543893061913

  GAPW| Exc from hard and soft atomic rho1:                 -3625.77059051783090
  GAPW| local Eh = 1 center integrals:                        552.73904609460737

  Total energy:                                            -62539.78303605576366

  Integrated absolute spin density  :                               1.0996313662
  Ideal and single determinant S**2 :                    0.750000       0.750270

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     P        1         7.503465     7.496301     0.000234     0.007165
       2     Si       2         7.004053     6.996783    -0.000836     0.007270
       3     Si       2         7.004053     6.996783    -0.000836     0.007270
       4     Si       2         7.004053     6.996783    -0.000836     0.007270
       5     Si       2         6.999563     6.997243     0.003194     0.002320
       6     Si       2         6.999563     6.997243     0.003194     0.002320
       7     Si       2         6.999563     6.997243     0.003194     0.002320
       8     Si       2         7.001106     6.998749     0.000145     0.002357
       9     Si       2         7.001911     6.999608    -0.001519     0.002303
      10     Si       2         7.003532     6.997201    -0.000733     0.006332
      11     Si       2         7.001655     6.998341     0.000004     0.003313
      12     Si       2         7.001655     6.998341     0.000004     0.003313
      13     Si       2         7.000367     6.998953     0.000680     0.001415
      14     Si       2         7.000367     6.998953     0.000680     0.001415
      15     Si       2         7.003312     6.997549    -0.000861     0.005764
      16     Si       2         7.000718     6.999109     0.000172     0.001609
      17     Si       2         7.001911     6.999608    -0.001519     0.002303
      18     Si       2         7.016736     6.972916     0.010348     0.043820
      19     Si       2         7.006360     6.998338    -0.004698     0.008021
      20     Si       2         7.006360     6.998338    -0.004698     0.008021
      21     Si       2         6.999563     6.997243     0.003194     0.002320
      22     Si       2         6.999563     6.997243     0.003194     0.002320
      23     Si       2         7.001941     6.997505     0.000553     0.004436
      24     Si       2         7.006360     6.998338    -0.004698     0.008021
      25     Si       2         7.001911     6.999608    -0.001519     0.002303
      26     Si       2         7.001655     6.998341     0.000004     0.003313
      27     Si       2         7.001655     6.998341     0.000004     0.003313
      28     Si       2         7.003532     6.997201    -0.000733     0.006332
      29     Si       2         7.000367     6.998953     0.000680     0.001415
      30     Si       2         7.003312     6.997549    -0.000861     0.005764
      31     Si       2         7.000367     6.998953     0.000680     0.001415
      32     Si       2         7.000718     6.999109     0.000172     0.001609
      33     Si       2         7.002724     6.997258     0.000019     0.005466
      34     Si       2         7.002958     6.997363    -0.000321     0.005595
      35     Si       2         7.000191     6.999605     0.000204     0.000587
      36     Si       2         7.002958     6.997363    -0.000321     0.005595
      37     Si       2         7.001182     6.997186     0.001632     0.003996
      38     Si       2         7.001574     6.998573    -0.000148     0.003001
      39     Si       2         7.001574     6.998573    -0.000148     0.003001
      40     Si       2         7.000191     6.999605     0.000204     0.000587
      41     Si       2         7.002724     6.997258     0.000019     0.005466
      42     Si       2         7.003532     6.997201    -0.000733     0.006332
      43     Si       2         7.000718     6.999109     0.000172     0.001609
      44     Si       2         7.001655     6.998341     0.000004     0.003313
      45     Si       2         7.000367     6.998953     0.000680     0.001415
      46     Si       2         7.001941     6.997505     0.000553     0.004436
      47     Si       2         7.001574     6.998573    -0.000148     0.003001
      48     Si       2         7.001655     6.998341     0.000004     0.003313
      49     Si       2         7.001911     6.999608    -0.001519     0.002303
      50     Si       2         7.006360     6.998338    -0.004698     0.008021
      51     Si       2         7.006360     6.998338    -0.004698     0.008021
      52     Si       2         7.016736     6.972916     0.010348     0.043820
      53     Si       2         6.999563     6.997243     0.003194     0.002320
      54     Si       2         7.001941     6.997505     0.000553     0.004436
      55     Si       2         6.999563     6.997243     0.003194     0.002320
      56     Si       2         7.006360     6.998338    -0.004698     0.008021
      57     Si       2         7.002724     6.997258     0.000019     0.005466
      58     Si       2         7.001655     6.998341     0.000004     0.003313
      59     Si       2         7.000718     6.999109     0.000172     0.001609
      60     Si       2         7.003532     6.997201    -0.000733     0.006332
      61     Si       2         7.000367     6.998953     0.000680     0.001415
      62     Si       2         7.001574     6.998573    -0.000148     0.003001
      63     Si       2         7.001941     6.997505     0.000553     0.004436
      64     Si       2         7.001655     6.998341     0.000004     0.003313
      65     Si       2         7.002724     6.997258     0.000019     0.005466
      66     Si       2         7.004053     6.996783    -0.000836     0.007270
      67     Si       2         7.001106     6.998749     0.000145     0.002357
      68     Si       2         7.004053     6.996783    -0.000836     0.007270
      69     Si       2         6.999563     6.997243     0.003194     0.002320
      70     Si       2         7.003312     6.997549    -0.000861     0.005764
      71     Si       2         7.003312     6.997549    -0.000861     0.005764
      72     Si       2         7.004053     6.996783    -0.000836     0.007270
      73     Si       2         7.001911     6.999608    -0.001519     0.002303
      74     Si       2         7.001655     6.998341     0.000004     0.003313
      75     Si       2         7.003532     6.997201    -0.000733     0.006332
      76     Si       2         7.001655     6.998341     0.000004     0.003313
      77     Si       2         7.003312     6.997549    -0.000861     0.005764
      78     Si       2         7.000367     6.998953     0.000680     0.001415
      79     Si       2         7.000367     6.998953     0.000680     0.001415
      80     Si       2         7.000718     6.999109     0.000172     0.001609
      81     Si       2         7.002724     6.997258     0.000019     0.005466
      82     Si       2         7.002958     6.997363    -0.000321     0.005595
      83     Si       2         7.002958     6.997363    -0.000321     0.005595
      84     Si       2         7.000191     6.999605     0.000204     0.000587
      85     Si       2         7.001574     6.998573    -0.000148     0.003001
      86     Si       2         7.001182     6.997186     0.001632     0.003996
      87     Si       2         7.001574     6.998573    -0.000148     0.003001
      88     Si       2         7.000191     6.999605     0.000204     0.000587
      89     Si       2         7.002724     6.997258     0.000019     0.005466
      90     Si       2         7.003532     6.997201    -0.000733     0.006332
      91     Si       2         7.001655     6.998341     0.000004     0.003313
      92     Si       2         7.000718     6.999109     0.000172     0.001609
      93     Si       2         7.001941     6.997505     0.000553     0.004436
      94     Si       2         7.000367     6.998953     0.000680     0.001415
      95     Si       2         7.001574     6.998573    -0.000148     0.003001
      96     Si       2         7.001655     6.998341     0.000004     0.003313
      97     Si       2         7.002724     6.997258     0.000019     0.005466
      98     Si       2         7.000191     6.999605     0.000204     0.000587
      99     Si       2         7.002958     6.997363    -0.000321     0.005595
     100     Si       2         7.002958     6.997363    -0.000321     0.005595
     101     Si       2         7.001574     6.998573    -0.000148     0.003001
     102     Si       2         7.001574     6.998573    -0.000148     0.003001
     103     Si       2         7.001182     6.997186     0.001632     0.003996
     104     Si       2         7.000191     6.999605     0.000204     0.000587
     105     Si       2         7.002135     6.998230    -0.000366     0.003905
     106     Si       2         7.000871     6.999263    -0.000133     0.001608
     107     Si       2         7.000871     6.999263    -0.000133     0.001608
     108     Si       2         7.000871     6.999263    -0.000133     0.001608
     109     Si       2         7.000604     6.999363     0.000034     0.001241
     110     Si       2         7.000604     6.999363     0.000034     0.001241
     111     Si       2         7.000604     6.999363     0.000034     0.001241
     112     Si       2         7.000871     6.999263    -0.000133     0.001608
     113     Si       2         7.002091     6.998213    -0.000304     0.003878
     114     Si       2         7.002958     6.997363    -0.000321     0.005595
     115     Si       2         7.000191     6.999605     0.000204     0.000587
     116     Si       2         7.000191     6.999605     0.000204     0.000587
     117     Si       2         7.001574     6.998573    -0.000148     0.003001
     118     Si       2         7.001574     6.998573    -0.000148     0.003001
     119     Si       2         7.000604     6.999363     0.000034     0.001241
     120     Si       2         7.002958     6.997363    -0.000321     0.005595
     121     Si       2         7.002724     6.997258     0.000019     0.005466
     122     Si       2         7.000718     6.999109     0.000172     0.001609
     123     Si       2         7.001655     6.998341     0.000004     0.003313
     124     Si       2         7.003532     6.997201    -0.000733     0.006332
     125     Si       2         7.001941     6.997505     0.000553     0.004436
     126     Si       2         7.001574     6.998573    -0.000148     0.003001
     127     Si       2         7.000367     6.998953     0.000680     0.001415
     128     Si       2         7.001655     6.998341     0.000004     0.003313
     129     Si       2         7.002091     6.998213    -0.000304     0.003878
     130     Si       2         7.000191     6.999605     0.000204     0.000587
     131     Si       2         7.000191     6.999605     0.000204     0.000587
     132     Si       2         7.002958     6.997363    -0.000321     0.005595
     133     Si       2         7.001574     6.998573    -0.000148     0.003001
     134     Si       2         7.000604     6.999363     0.000034     0.001241
     135     Si       2         7.001574     6.998573    -0.000148     0.003001
     136     Si       2         7.002958     6.997363    -0.000321     0.005595
     137     Si       2         7.002135     6.998230    -0.000366     0.003905
     138     Si       2         7.001655     6.998341     0.000004     0.003313
     139     Si       2         7.000718     6.999109     0.000172     0.001609
     140     Si       2         7.001655     6.998341     0.000004     0.003313
     141     Si       2         7.003312     6.997549    -0.000861     0.005764
     142     Si       2         7.001574     6.998573    -0.000148     0.003001
     143     Si       2         7.001574     6.998573    -0.000148     0.003001
     144     Si       2         7.003532     6.997201    -0.000733     0.006332
     145     Si       2         7.001911     6.999608    -0.001519     0.002303
     146     Si       2         7.006360     6.998338    -0.004698     0.008021
     147     Si       2         7.016736     6.972916     0.010348     0.043820
     148     Si       2         7.006360     6.998338    -0.004698     0.008021
     149     Si       2         7.001941     6.997505     0.000553     0.004436
     150     Si       2         6.999563     6.997243     0.003194     0.002320
     151     Si       2         6.999563     6.997243     0.003194     0.002320
     152     Si       2         7.006360     6.998338    -0.004698     0.008021
     153     Si       2         7.002724     6.997258     0.000019     0.005466
     154     Si       2         7.001655     6.998341     0.000004     0.003313
     155     Si       2         7.003532     6.997201    -0.000733     0.006332
     156     Si       2         7.000718     6.999109     0.000172     0.001609
     157     Si       2         7.001574     6.998573    -0.000148     0.003001
     158     Si       2         7.000367     6.998953     0.000680     0.001415
     159     Si       2         7.001941     6.997505     0.000553     0.004436
     160     Si       2         7.001655     6.998341     0.000004     0.003313
     161     Si       2         7.002724     6.997258     0.000019     0.005466
     162     Si       2         7.004053     6.996783    -0.000836     0.007270
     163     Si       2         7.004053     6.996783    -0.000836     0.007270
     164     Si       2         7.001106     6.998749     0.000145     0.002357
     165     Si       2         7.003312     6.997549    -0.000861     0.005764
     166     Si       2         6.999563     6.997243     0.003194     0.002320
     167     Si       2         7.003312     6.997549    -0.000861     0.005764
     168     Si       2         7.004053     6.996783    -0.000836     0.007270
     169     Si       2         7.002724     6.997258     0.000019     0.005466
     170     Si       2         7.000718     6.999109     0.000172     0.001609
     171     Si       2         7.003532     6.997201    -0.000733     0.006332
     172     Si       2         7.001655     6.998341     0.000004     0.003313
     173     Si       2         7.001574     6.998573    -0.000148     0.003001
     174     Si       2         7.001941     6.997505     0.000553     0.004436
     175     Si       2         7.000367     6.998953     0.000680     0.001415
     176     Si       2         7.001655     6.998341     0.000004     0.003313
     177     Si       2         7.002091     6.998213    -0.000304     0.003878
     178     Si       2         7.000191     6.999605     0.000204     0.000587
     179     Si       2         7.002958     6.997363    -0.000321     0.005595
     180     Si       2         7.000191     6.999605     0.000204     0.000587
     181     Si       2         7.000604     6.999363     0.000034     0.001241
     182     Si       2         7.001574     6.998573    -0.000148     0.003001
     183     Si       2         7.001574     6.998573    -0.000148     0.003001
     184     Si       2         7.002958     6.997363    -0.000321     0.005595
     185     Si       2         7.002135     6.998230    -0.000366     0.003905
     186     Si       2         7.001655     6.998341     0.000004     0.003313
     187     Si       2         7.001655     6.998341     0.000004     0.003313
     188     Si       2         7.000718     6.999109     0.000172     0.001609
     189     Si       2         7.001574     6.998573    -0.000148     0.003001
     190     Si       2         7.003312     6.997549    -0.000861     0.005764
     191     Si       2         7.001574     6.998573    -0.000148     0.003001
     192     Si       2         7.003532     6.997201    -0.000733     0.006332
     193     Si       2         7.002724     6.997258     0.000019     0.005466
     194     Si       2         7.001106     6.998749     0.000145     0.002357
     195     Si       2         7.004053     6.996783    -0.000836     0.007270
     196     Si       2         7.004053     6.996783    -0.000836     0.007270
     197     Si       2         7.003312     6.997549    -0.000861     0.005764
     198     Si       2         7.003312     6.997549    -0.000861     0.005764
     199     Si       2         6.999563     6.997243     0.003194     0.002320
     200     Si       2         7.004053     6.996783    -0.000836     0.007270
     201     Si       2         7.002135     6.998230    -0.000366     0.003905
     202     Si       2         7.000718     6.999109     0.000172     0.001609
     203     Si       2         7.001655     6.998341     0.000004     0.003313
     204     Si       2         7.001655     6.998341     0.000004     0.003313
     205     Si       2         7.001574     6.998573    -0.000148     0.003001
     206     Si       2         7.001574     6.998573    -0.000148     0.003001
     207     Si       2         7.003312     6.997549    -0.000861     0.005764
     208     Si       2         7.003532     6.997201    -0.000733     0.006332
     209     Si       2         7.002091     6.998213    -0.000304     0.003878
     210     Si       2         7.006360     6.998338    -0.004698     0.008021
     211     Si       2         7.006360     6.998338    -0.004698     0.008021
     212     Si       2         7.006360     6.998338    -0.004698     0.008021
     213     Si       2         7.001941     6.997505     0.000553     0.004436
     214     Si       2         7.001941     6.997505     0.000553     0.004436
     215     Si       2         7.001941     6.997505     0.000553     0.004436
     216     Si       2         7.016736     6.972916     0.010348     0.043820
 # Total charge and spin     1513.000000  1512.000000    -0.000000     1.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       P      1      15.000    7.490   7.467            0.022      0.043
      2       Si     2      14.000    7.004   6.998            0.006     -0.002
      3       Si     2      14.000    7.004   6.998            0.006     -0.002
      4       Si     2      14.000    7.004   6.998            0.006     -0.002
      5       Si     2      14.000    7.004   6.998            0.007     -0.002
      6       Si     2      14.000    7.004   6.998            0.007     -0.002
      7       Si     2      14.000    7.004   6.998            0.007     -0.002
      8       Si     2      14.000    7.002   6.999            0.003     -0.001
      9       Si     2      14.000    7.002   6.999            0.003     -0.001
     10       Si     2      14.000    7.003   6.998            0.005     -0.001
     11       Si     2      14.000    7.002   6.999            0.003     -0.001
     12       Si     2      14.000    7.002   6.999            0.003     -0.001
     13       Si     2      14.000    7.001   6.999            0.002      0.000
     14       Si     2      14.000    7.001   6.999            0.002      0.000
     15       Si     2      14.000    7.003   6.998            0.005     -0.001
     16       Si     2      14.000    7.001   6.999            0.002      0.000
     17       Si     2      14.000    7.002   6.999            0.003     -0.001
     18       Si     2      14.000    7.002   6.971            0.031      0.027
     19       Si     2      14.000    7.004   6.997            0.007     -0.001
     20       Si     2      14.000    7.004   6.997            0.007     -0.001
     21       Si     2      14.000    7.004   6.998            0.007     -0.002
     22       Si     2      14.000    7.004   6.998            0.007     -0.002
     23       Si     2      14.000    7.003   6.998            0.005     -0.002
     24       Si     2      14.000    7.004   6.997            0.007     -0.001
     25       Si     2      14.000    7.002   6.999            0.003     -0.001
     26       Si     2      14.000    7.002   6.999            0.003     -0.001
     27       Si     2      14.000    7.002   6.999            0.003     -0.001
     28       Si     2      14.000    7.003   6.998            0.005     -0.001
     29       Si     2      14.000    7.001   6.999            0.002      0.000
     30       Si     2      14.000    7.003   6.998            0.005     -0.001
     31       Si     2      14.000    7.001   6.999            0.002      0.000
     32       Si     2      14.000    7.001   6.999            0.002      0.000
     33       Si     2      14.000    7.003   6.998            0.005     -0.000
     34       Si     2      14.000    7.003   6.998            0.005     -0.001
     35       Si     2      14.000    7.001   6.999            0.001      0.000
     36       Si     2      14.000    7.003   6.998            0.005     -0.001
     37       Si     2      14.000    7.002   6.998            0.005      0.000
     38       Si     2      14.000    7.002   6.999            0.003     -0.000
     39       Si     2      14.000    7.002   6.999            0.003     -0.000
     40       Si     2      14.000    7.001   6.999            0.001      0.000
     41       Si     2      14.000    7.003   6.998            0.005     -0.000
     42       Si     2      14.000    7.003   6.998            0.005     -0.001
     43       Si     2      14.000    7.001   6.999            0.002      0.000
     44       Si     2      14.000    7.002   6.999            0.003     -0.001
     45       Si     2      14.000    7.001   6.999            0.002      0.000
     46       Si     2      14.000    7.003   6.998            0.005     -0.002
     47       Si     2      14.000    7.002   6.999            0.003     -0.000
     48       Si     2      14.000    7.002   6.999            0.003     -0.001
     49       Si     2      14.000    7.002   6.999            0.003     -0.001
     50       Si     2      14.000    7.004   6.997            0.007     -0.001
     51       Si     2      14.000    7.004   6.997            0.007     -0.001
     52       Si     2      14.000    7.002   6.971            0.031      0.027
     53       Si     2      14.000    7.004   6.998            0.007     -0.002
     54       Si     2      14.000    7.003   6.998            0.005     -0.002
     55       Si     2      14.000    7.004   6.998            0.007     -0.002
     56       Si     2      14.000    7.004   6.997            0.007     -0.001
     57       Si     2      14.000    7.003   6.998            0.005     -0.000
     58       Si     2      14.000    7.002   6.999            0.003     -0.001
     59       Si     2      14.000    7.001   6.999            0.002      0.000
     60       Si     2      14.000    7.003   6.998            0.005     -0.001
     61       Si     2      14.000    7.001   6.999            0.002      0.000
     62       Si     2      14.000    7.002   6.999            0.003     -0.000
     63       Si     2      14.000    7.003   6.998            0.005     -0.002
     64       Si     2      14.000    7.002   6.999            0.003     -0.001
     65       Si     2      14.000    7.003   6.998            0.005     -0.000
     66       Si     2      14.000    7.004   6.998            0.006     -0.002
     67       Si     2      14.000    7.002   6.999            0.003     -0.001
     68       Si     2      14.000    7.004   6.998            0.006     -0.002
     69       Si     2      14.000    7.004   6.998            0.007     -0.002
     70       Si     2      14.000    7.003   6.998            0.005     -0.001
     71       Si     2      14.000    7.003   6.998            0.005     -0.001
     72       Si     2      14.000    7.004   6.998            0.006     -0.002
     73       Si     2      14.000    7.002   6.999            0.003     -0.001
     74       Si     2      14.000    7.002   6.999            0.003     -0.001
     75       Si     2      14.000    7.003   6.998            0.005     -0.001
     76       Si     2      14.000    7.002   6.999            0.003     -0.001
     77       Si     2      14.000    7.003   6.998            0.005     -0.001
     78       Si     2      14.000    7.001   6.999            0.002      0.000
     79       Si     2      14.000    7.001   6.999            0.002      0.000
     80       Si     2      14.000    7.001   6.999            0.002      0.000
     81       Si     2      14.000    7.003   6.998            0.005     -0.000
     82       Si     2      14.000    7.003   6.998            0.005     -0.001
     83       Si     2      14.000    7.003   6.998            0.005     -0.001
     84       Si     2      14.000    7.001   6.999            0.001      0.000
     85       Si     2      14.000    7.002   6.999            0.003     -0.000
     86       Si     2      14.000    7.002   6.998            0.005      0.000
     87       Si     2      14.000    7.002   6.999            0.003     -0.000
     88       Si     2      14.000    7.001   6.999            0.001      0.000
     89       Si     2      14.000    7.003   6.998            0.005     -0.000
     90       Si     2      14.000    7.003   6.998            0.005     -0.001
     91       Si     2      14.000    7.002   6.999            0.003     -0.001
     92       Si     2      14.000    7.001   6.999            0.002      0.000
     93       Si     2      14.000    7.003   6.998            0.005     -0.002
     94       Si     2      14.000    7.001   6.999            0.002      0.000
     95       Si     2      14.000    7.002   6.999            0.003     -0.000
     96       Si     2      14.000    7.002   6.999            0.003     -0.001
     97       Si     2      14.000    7.003   6.998            0.005     -0.000
     98       Si     2      14.000    7.001   6.999            0.001      0.000
     99       Si     2      14.000    7.003   6.998            0.005     -0.001
    100       Si     2      14.000    7.003   6.998            0.005     -0.001
    101       Si     2      14.000    7.002   6.999            0.003     -0.000
    102       Si     2      14.000    7.002   6.999            0.003     -0.000
    103       Si     2      14.000    7.002   6.998            0.005      0.000
    104       Si     2      14.000    7.001   6.999            0.001      0.000
    105       Si     2      14.000    7.002   6.999            0.003     -0.001
    106       Si     2      14.000    7.001   6.999            0.002     -0.000
    107       Si     2      14.000    7.001   6.999            0.002     -0.000
    108       Si     2      14.000    7.001   6.999            0.002     -0.000
    109       Si     2      14.000    7.001   7.000            0.001     -0.000
    110       Si     2      14.000    7.001   7.000            0.001     -0.000
    111       Si     2      14.000    7.001   7.000            0.001     -0.000
    112       Si     2      14.000    7.001   6.999            0.002     -0.000
    113       Si     2      14.000    7.002   6.999            0.003     -0.001
    114       Si     2      14.000    7.003   6.998            0.005     -0.001
    115       Si     2      14.000    7.001   6.999            0.001      0.000
    116       Si     2      14.000    7.001   6.999            0.001      0.000
    117       Si     2      14.000    7.002   6.999            0.003     -0.000
    118       Si     2      14.000    7.002   6.999            0.003     -0.000
    119       Si     2      14.000    7.001   7.000            0.001     -0.000
    120       Si     2      14.000    7.003   6.998            0.005     -0.001
    121       Si     2      14.000    7.003   6.998            0.005     -0.000
    122       Si     2      14.000    7.001   6.999            0.002      0.000
    123       Si     2      14.000    7.002   6.999            0.003     -0.001
    124       Si     2      14.000    7.003   6.998            0.005     -0.001
    125       Si     2      14.000    7.003   6.998            0.005     -0.002
    126       Si     2      14.000    7.002   6.999            0.003     -0.000
    127       Si     2      14.000    7.001   6.999            0.002      0.000
    128       Si     2      14.000    7.002   6.999            0.003     -0.001
    129       Si     2      14.000    7.002   6.999            0.003     -0.001
    130       Si     2      14.000    7.001   6.999            0.001      0.000
    131       Si     2      14.000    7.001   6.999            0.001      0.000
    132       Si     2      14.000    7.003   6.998            0.005     -0.001
    133       Si     2      14.000    7.002   6.999            0.003     -0.000
    134       Si     2      14.000    7.001   7.000            0.001     -0.000
    135       Si     2      14.000    7.002   6.999            0.003     -0.000
    136       Si     2      14.000    7.003   6.998            0.005     -0.001
    137       Si     2      14.000    7.002   6.999            0.003     -0.001
    138       Si     2      14.000    7.002   6.999            0.003     -0.001
    139       Si     2      14.000    7.001   6.999            0.002      0.000
    140       Si     2      14.000    7.002   6.999            0.003     -0.001
    141       Si     2      14.000    7.003   6.998            0.005     -0.001
    142       Si     2      14.000    7.002   6.999            0.003     -0.000
    143       Si     2      14.000    7.002   6.999            0.003     -0.000
    144       Si     2      14.000    7.003   6.998            0.005     -0.001
    145       Si     2      14.000    7.002   6.999            0.003     -0.001
    146       Si     2      14.000    7.004   6.997            0.007     -0.001
    147       Si     2      14.000    7.002   6.971            0.031      0.027
    148       Si     2      14.000    7.004   6.997            0.007     -0.001
    149       Si     2      14.000    7.003   6.998            0.005     -0.002
    150       Si     2      14.000    7.004   6.998            0.007     -0.002
    151       Si     2      14.000    7.004   6.998            0.007     -0.002
    152       Si     2      14.000    7.004   6.997            0.007     -0.001
    153       Si     2      14.000    7.003   6.998            0.005     -0.000
    154       Si     2      14.000    7.002   6.999            0.003     -0.001
    155       Si     2      14.000    7.003   6.998            0.005     -0.001
    156       Si     2      14.000    7.001   6.999            0.002      0.000
    157       Si     2      14.000    7.002   6.999            0.003     -0.000
    158       Si     2      14.000    7.001   6.999            0.002      0.000
    159       Si     2      14.000    7.003   6.998            0.005     -0.002
    160       Si     2      14.000    7.002   6.999            0.003     -0.001
    161       Si     2      14.000    7.003   6.998            0.005     -0.000
    162       Si     2      14.000    7.004   6.998            0.006     -0.002
    163       Si     2      14.000    7.004   6.998            0.006     -0.002
    164       Si     2      14.000    7.002   6.999            0.003     -0.001
    165       Si     2      14.000    7.003   6.998            0.005     -0.001
    166       Si     2      14.000    7.004   6.998            0.007     -0.002
    167       Si     2      14.000    7.003   6.998            0.005     -0.001
    168       Si     2      14.000    7.004   6.998            0.006     -0.002
    169       Si     2      14.000    7.003   6.998            0.005     -0.000
    170       Si     2      14.000    7.001   6.999            0.002      0.000
    171       Si     2      14.000    7.003   6.998            0.005     -0.001
    172       Si     2      14.000    7.002   6.999            0.003     -0.001
    173       Si     2      14.000    7.002   6.999            0.003     -0.000
    174       Si     2      14.000    7.003   6.998            0.005     -0.002
    175       Si     2      14.000    7.001   6.999            0.002      0.000
    176       Si     2      14.000    7.002   6.999            0.003     -0.001
    177       Si     2      14.000    7.002   6.999            0.003     -0.001
    178       Si     2      14.000    7.001   6.999            0.001      0.000
    179       Si     2      14.000    7.003   6.998            0.005     -0.001
    180       Si     2      14.000    7.001   6.999            0.001      0.000
    181       Si     2      14.000    7.001   7.000            0.001     -0.000
    182       Si     2      14.000    7.002   6.999            0.003     -0.000
    183       Si     2      14.000    7.002   6.999            0.003     -0.000
    184       Si     2      14.000    7.003   6.998            0.005     -0.001
    185       Si     2      14.000    7.002   6.999            0.003     -0.001
    186       Si     2      14.000    7.002   6.999            0.003     -0.001
    187       Si     2      14.000    7.002   6.999            0.003     -0.001
    188       Si     2      14.000    7.001   6.999            0.002      0.000
    189       Si     2      14.000    7.002   6.999            0.003     -0.000
    190       Si     2      14.000    7.003   6.998            0.005     -0.001
    191       Si     2      14.000    7.002   6.999            0.003     -0.000
    192       Si     2      14.000    7.003   6.998            0.005     -0.001
    193       Si     2      14.000    7.003   6.998            0.005     -0.000
    194       Si     2      14.000    7.002   6.999            0.003     -0.001
    195       Si     2      14.000    7.004   6.998            0.006     -0.002
    196       Si     2      14.000    7.004   6.998            0.006     -0.002
    197       Si     2      14.000    7.003   6.998            0.005     -0.001
    198       Si     2      14.000    7.003   6.998            0.005     -0.001
    199       Si     2      14.000    7.004   6.998            0.007     -0.002
    200       Si     2      14.000    7.004   6.998            0.006     -0.002
    201       Si     2      14.000    7.002   6.999            0.003     -0.001
    202       Si     2      14.000    7.001   6.999            0.002      0.000
    203       Si     2      14.000    7.002   6.999            0.003     -0.001
    204       Si     2      14.000    7.002   6.999            0.003     -0.001
    205       Si     2      14.000    7.002   6.999            0.003     -0.000
    206       Si     2      14.000    7.002   6.999            0.003     -0.000
    207       Si     2      14.000    7.003   6.998            0.005     -0.001
    208       Si     2      14.000    7.003   6.998            0.005     -0.001
    209       Si     2      14.000    7.002   6.999            0.003     -0.001
    210       Si     2      14.000    7.004   6.997            0.007     -0.001
    211       Si     2      14.000    7.004   6.997            0.007     -0.001
    212       Si     2      14.000    7.004   6.997            0.007     -0.001
    213       Si     2      14.000    7.003   6.998            0.005     -0.002
    214       Si     2      14.000    7.003   6.998            0.005     -0.002
    215       Si     2      14.000    7.003   6.998            0.005     -0.002
    216       Si     2      14.000    7.002   6.971            0.031      0.027

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           -62539.783036055763660

 *** WARNING in force_env_methods.F:417 :: To print the stress tensor ***
 *** switch on the virial evaluation with the keyword: STRESS_TENSOR  ***


  Localization of ground state orbitals before starting linear response calculation

 LOCALIZE| The spread relative to a set of orbitals is computed
 LOCALIZE| Orbitals to be localized: All orbitals
 LOCALIZE| If fractional occupation, fully occupied MOs are those 
           within occupation tolerance of       0.00000001
 LOCALIZE| Spread defined by the Berry phase operator 
 LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm

 LOCALIZATION|    The orbitals to be localized are read from localization restart file.
    Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)
    Initial Spread (Berry) :              3476.0186790350     3194.7421152056
    Localization by iterative distributed Jacobi rotation
                      Iteration            Functional         Tolerance   Time 
    Localization  for spin   1 converged in      1 iterations
    Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)
    Total Spread (Berry) :                3476.0186790353     3194.7421152056
    Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)
    Initial Spread (Berry) :              3261.5498085098     3123.4502509606
    Localization by iterative distributed Jacobi rotation
                      Iteration            Functional         Tolerance   Time 
    Localization  for spin   2 converged in      1 iterations
    Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)
    Total Spread (Berry) :                3261.5498085097     3123.4502509605

 WANNIER CENTERS for spin  1

                 --------------- Centers ---------------    --- Spreads ---
    state      1      1.295748    1.295748    1.295748         0.017252
    state      2      3.893916   -1.302420    3.893916         0.019616
    state      3     -1.302420   -1.302420   -1.302420         0.019616
    state      4     -1.302420    3.893916    3.893916         0.019616
    state      5      3.893916    3.893916   -1.302420         0.019616
    state      6     -3.875379    1.327592   -3.875379         0.019624
    state      7      1.263903   -3.875379    6.466875         0.019624
    state      8      6.466875   -3.875379    1.263903         0.019624
    state      9      1.327592   -3.875379   -3.875379         0.019624
    state     10      6.466875    6.466875    1.327592         0.019624
    state     11      1.263903    6.466875   -3.875379         0.019624
    state     12     -3.875379   -3.875379    1.327592         0.019624
    state     13      6.466875    1.263903   -3.875379         0.019624
    state     14      6.466875    1.327592    6.466875         0.019624
    state     15      1.327592    6.466875    6.466875         0.019624
    state     16     -3.875379    6.466875    1.263903         0.019624
    state     17     -3.875379    1.263903    6.466875         0.019624
    state     18     -1.305304   -6.461594   -6.461594         0.019623
    state     19      9.209093    3.735853   -6.617594         0.295739
    state     20      8.893753   -1.150928    8.893726         0.295739
    state     21      4.054440    9.212388   -6.305583         0.295713
    state     22     -6.461594   -6.461594   -1.305304         0.019623
    state     23      9.212394   -6.305586    4.054436         0.295713
    state     24     -6.620901    8.897082    4.054434         0.295713
    state     25     -6.461594    3.896799    9.053090         0.019623
    state     26     -6.461594   -1.305304   -6.461594         0.019623
    state     27     -1.305304    9.053090    9.053090         0.019623
    state     28      9.212396    8.897081   -1.462939         0.295713
    state     29      3.896799   -6.461594    9.053090         0.019623
    state     30      3.890211   -6.489921   -1.298715         0.019625
    state     31     -6.489921   -1.298715    3.890211         0.019625
    state     32      3.890211   -1.298715   -6.489921         0.019625
    state     33     -1.298715    3.890211   -6.489921         0.019625
    state     34     -1.298715   -6.489921    3.890211         0.019625
    state     35     -6.489921    3.890211   -1.298715         0.019625
    state     36      4.048032    3.732571    8.923836         0.295635
    state     37      9.081417    3.890211    3.890211         0.019625
    state     38      9.081417   -1.298715   -1.298715         0.019625
    state     39     -1.298715   -1.298715    9.081417         0.019625
    state     40     -1.298715    9.081417   -1.298715         0.019625
    state     41      3.890211    9.081417    3.890211         0.019625
    state     42      1.295748    1.295748   -9.077522         0.019624
    state     43      1.295748   11.669018    1.295748         0.019624
    state     44     11.669018    1.295748    1.295748         0.019624
    state     45      1.295748    1.295748   11.669018         0.019624
    state     46     -9.077522    1.295748    1.295748         0.019624
    state     47      1.295748   -9.077522    1.295748         0.019624
    state     48      1.293461   11.651699   -9.060203         0.019624
    state     49     -9.060203   11.651699    1.293461         0.019624
    state     50     11.651699    1.293461   -9.060203         0.019624
    state     51      1.298034   -9.060203   -9.060203         0.019624
    state     52     11.651699    1.298034   11.651699         0.019624
    state     53     11.808475   11.808467    1.138589         0.295731
    state     54     -9.060203    1.298034   -9.060203         0.019624
    state     55      1.293461   -9.060203   11.651699         0.019624
    state     56     11.651699   -9.060203    1.293461         0.019624
    state     57      1.298034   11.651699   11.651699         0.019624
    state     58     -9.060203   -9.060203    1.298034         0.019624
    state     59     -9.060203    1.293461   11.651699         0.019624
    state     60      6.481597   -9.077191   -3.890101         0.019624
    state     61     -3.890101   11.668687   -3.890101         0.019624
    state     62      6.481597   -3.890101   -9.077191         0.019624
    state     63      6.481597    6.481597   11.668687         0.019624
    state     64     -3.890101   -9.077191    6.481597         0.019624
    state     65     -4.047727   -4.047726   11.510926         0.295705
    state     66      6.481597   11.668687    6.481597         0.019624
    state     67     -3.890101    6.481597   -9.077191         0.019624
    state     68     11.511090    6.323867    6.323868         0.295685
    state     69     -9.077191    6.481597   -3.890101         0.019624
    state     70     -9.077191   -3.890101    6.481597         0.019624
    state     71     11.668687   -3.890101   -3.890101         0.019624
    state     72     -3.885042   -9.067280   -3.885042         0.019624
    state     73     11.658776    6.476538   -3.885042         0.019624
    state     74      6.476538   11.658776   -3.885042         0.019624
    state     75      6.476538   -9.067280    6.476538         0.019624
    state     76     -3.885042   -3.885042   -9.067280         0.019624
    state     77     -3.885042    6.476538   11.658776         0.019624
    state     78     -3.885042   11.658776    6.476538         0.019624
    state     79      6.476538   -3.885042   11.658776         0.019624
    state     80     -9.067280   -3.885042   -3.885042         0.019624
    state     81      6.476538    6.476538   -9.067280         0.019624
    state     82     -9.067280    6.476538    6.476538         0.019624
    state     83     11.658776   -3.885042    6.476538         0.019624
    state     84     -1.294903   14.258329    3.886398         0.019624
    state     85      3.886398   -1.294903   14.258329         0.019624
    state     86      3.886398    3.886398  -11.666833         0.019624
    state     87     14.258329    3.886398   -1.294903         0.019624
    state     88    -11.666833    3.886398    3.886398         0.019624
    state     89      3.886398   14.258329   -1.294903         0.019624
    state     90     -1.294903    3.886398   14.258329         0.019624
    state     91    -11.666833   -1.294903   -1.294903         0.019624
    state     92     -1.294903  -11.666833   -1.294903         0.019624
    state     93     -1.294903   -1.294903  -11.666833         0.019624
    state     94      3.886398  -11.666833    3.886398         0.019624
    state     95     14.258329   -1.294903    3.886398         0.019624
    state     96     -3.885280  -14.253226    1.295748         0.019624
    state     97     -3.885280    1.295748  -14.253226         0.019624
    state     98    -14.253226    1.295748   -3.885280         0.019624
    state     99      1.295748  -14.253226    6.476776         0.019624
    state    100    -14.253226   -3.885280    1.295748         0.019624
    state    101      6.476776  -14.253226    1.295748         0.019624
    state    102    -14.253226    1.295748    6.476776         0.019624
    state    103      1.295748   -3.885280  -14.253226         0.019624
    state    104      6.476776    1.295748  -14.253226         0.019624
    state    105      1.295748    6.476776  -14.253226         0.019624
    state    106    -14.253226    6.476776    1.295748         0.019624
    state    107      1.295748  -14.253226   -3.885280         0.019624
    state    108     -6.477670    9.069165   14.251669         0.019624
    state    109    -11.660173    9.069165    9.069165         0.019624
    state    110     -6.480141  -11.663234    3.885756         0.019624
    state    111      9.069165    9.069165  -11.660173         0.019624
    state    112      9.071637    3.885756   14.254730         0.019624
    state    113    -11.663234    9.071637   -1.294261         0.019624
    state    114      9.069165   -6.477670   14.251669         0.019624
    state    115      9.071637  -11.663234   -1.294261         0.019624
    state    116     -6.477670  -11.660173   -6.477670         0.019624
    state    117     -6.477670   -6.477670  -11.660173         0.019624
    state    118      9.069165  -11.660173    9.069165         0.019624
    state    119     14.251669    9.069165   -6.477670         0.019624
    state    120     -6.477670   14.251669    9.069165         0.019624
    state    121     14.251669   -6.477670    9.069165         0.019624
    state    122      3.885756   -6.480141  -11.663234         0.019624
    state    123     -6.480141   -1.294261   14.254730         0.019624
    state    124      9.069165   14.251669   -6.477670         0.019624
    state    125    -11.660173   -6.477670   -6.477670         0.019624
    state    126     -1.294261    9.071637  -11.663234         0.019624
    state    127      3.884221  -11.654922   14.246417         0.019624
    state    128     14.246417    3.884221  -11.654922         0.019624
    state    129     -6.480141   14.254730   -1.294261         0.019624
    state    130      3.885756  -11.663234   -6.480141         0.019624
    state    131    -11.663234   -1.294261    9.071637         0.019624
    state    132     14.246417  -11.654922    3.884221         0.019624
    state    133     -1.292725   14.246417   14.246417         0.019624
    state    134     14.254730    9.071637    3.885756         0.019624
    state    135      3.884221   14.246417  -11.654922         0.019624
    state    136    -11.663234   -6.480141    3.885756         0.019624
    state    137    -11.654922   14.246417    3.884221         0.019624
    state    138     -1.294261   14.254730   -6.480141         0.019624
    state    139     -1.294261  -11.663234    9.071637         0.019624
    state    140     -1.294261   -6.480141   14.254730         0.019624
    state    141     -1.292725  -11.654922  -11.654922         0.019624
    state    142    -11.654922    3.884221   14.246417         0.019624
    state    143    -11.654922  -11.654922   -1.292725         0.019624
    state    144      3.885756    9.071637   14.254730         0.019624
    state    145     14.246417   14.246417   -1.292725         0.019624
    state    146     14.246417   -1.292725   14.246417         0.019624
    state    147     14.254730   -1.294261   -6.480141         0.019624
    state    148     14.254730   -6.480141   -1.294261         0.019624
    state    149      3.885756   14.254730    9.071637         0.019624
    state    150    -11.654922   -1.292725  -11.654922         0.019624
    state    151      9.071637   14.254730    3.885756         0.019624
    state    152    -11.663234    3.885756   -6.480141         0.019624
    state    153     -6.480141    3.885756  -11.663234         0.019624
    state    154     14.254730    3.885756    9.071637         0.019624
    state    155      9.071637   -1.294261  -11.663234         0.019624
    state    156    -11.661033   -6.476954   14.252529         0.019624
    state    157    -11.661033  -11.661033    9.068450         0.019624
    state    158      9.068450  -11.661033  -11.661033         0.019624
    state    159     -6.476954  -11.661033   14.252529         0.019624
    state    160     14.252529    9.068450   14.252529         0.019624
    state    161    -11.661033    9.068450  -11.661033         0.019624
    state    162     14.252529  -11.661033   -6.476954         0.019624
    state    163      9.068450   14.252529   14.252529         0.019624
    state    164     14.252529   -6.476954  -11.661033         0.019624
    state    165    -14.253083   11.661641    6.475110         0.019624
    state    166     -6.476954   14.252529  -11.661033         0.019624
    state    167    -11.661033   14.252529   -6.476954         0.019624
    state    168    -14.253369   11.661641   -3.883615         0.019624
    state    169     11.661641  -14.253083    6.475110         0.019624
    state    170     11.661641    6.475110  -14.253083         0.019624
    state    171      6.475110   -9.070145  -14.253369         0.019624
    state    172    -14.253083   -9.070145   -3.883615         0.019624
    state    173     -9.070145  -14.253369    6.475110         0.019624
    state    174     -3.883615  -14.253083   -9.070145         0.019624
    state    175     -9.070145    6.475110  -14.253369         0.019624
    state    176      6.475110   11.661641  -14.253083         0.019624
    state    177     -6.478108   -6.478108    9.069604         0.019624
    state    178     11.661641   -3.883615  -14.253369         0.019624
    state    179     -3.883615   -9.070145  -14.253083         0.019624
    state    180     -9.070145   -3.883615  -14.253083         0.019624
    state    181     11.661641  -14.253369   -3.883615         0.019624
    state    182    -14.253083    6.475110   11.661641         0.019624
    state    183    -14.253369   -9.070145    6.475110         0.019624
    state    184      6.475110  -14.253369   -9.070145         0.019624
    state    185     -3.883615  -14.253369   11.661641         0.019624
    state    186     -6.478108    9.069604   -6.478108         0.019624
    state    187      9.069604    9.069604    9.069604         0.019624
    state    188      9.069604   -6.478108   -6.478108         0.019624
    state    189    -14.253369   -3.883615   11.661641         0.019624
    state    190     -9.070145  -14.253083   -3.883615         0.019624
    state    191    -14.253369    6.475110   -9.070145         0.019624
    state    192      6.475110  -14.253083   11.661641         0.019624
    state    193    -14.253226    1.295748  -14.253226         0.019623
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    state   1269    -10.363599  -10.363599  -10.363599         6.969739
    state   1270    -12.956893  -12.956893   10.364044         6.959633
    state   1271      5.183450   -5.181593  -10.366108         6.966527
    state   1272      2.591387   -7.769234  -10.361555         6.950338
    state   1273     -7.769234   12.953050    0.000109         6.950338
    state   1274     -2.591954   12.957604   -5.181593         6.966527
    state   1275      7.764912   -2.588995   10.351628         6.934236
    state   1276    -12.957639    5.180465    2.591683         6.951956
    state   1277     -2.591954    7.773088  -10.366108         6.966527
    state   1278      2.350891    0.240604    2.350891         6.136012
    state   1279     -2.532291   -2.532291    0.028005         6.871676
    state   1280      5.123786    2.563491   -2.532291         6.871676
    state   1281      7.726665   -0.005150    7.726665         7.086309
    state   1282     12.956174  -15.548542    7.770960         6.960745
    state   1283      5.180919   -0.006174   -5.170055         6.922947
    state   1284     -5.173417   -2.588995   -7.760132         6.934236
    state   1285      2.594815   10.362719    2.594815         6.950795
    state   1286      2.590610  -12.957670   -5.181027         6.958388
    state   1287     -2.589424   -0.006174    7.761550         6.922947
    state   1288      2.596646   -5.135169    7.726665         7.086309
    state   1289    -12.956893   -7.772549   15.548389         6.959633
    state   1290     12.957604   -5.181593   -2.591954         6.966527
    state   1291      0.000109  -10.361555   10.360729         6.950338
    state   1292     -5.179464   12.956174  -12.957910         6.960745
    state   1293      7.769315   -5.177819   12.948393         6.966953
    state   1294      7.773088  -10.366108   -2.591954         6.966527
    state   1295     -7.773041    5.178751  -12.955551         6.957057
    state   1296     -7.773041  -12.955552    5.178751         6.957057
    state   1297     -2.588995   -5.173417   -7.760132         6.934236
    state   1298      0.000109   10.360729  -10.361555         6.950338
    state   1299    -12.954013   12.952845    5.180131         6.958189
    state   1300    -10.361349   -2.588635  -12.954013         6.958189
    state   1301     -0.003320    2.594815   -7.771224         6.950795
    state   1302      0.003285   12.956043    2.588211         6.956891
    state   1303      0.000109   12.953050   -7.769234         6.950338
    state   1304      0.003285  -10.364548    0.003285         6.956891
    state   1305      5.123786    0.028005    5.123786         6.871676
    state   1306      7.726665    7.726665   -0.005150         7.086309
    state   1307      2.563491    5.123786   -2.532291         6.871676
    state   1308      2.596646    7.726665   -5.135169         7.086309
    state   1309     -2.532291    5.123786    2.563491         6.871676
    state   1310     10.364536    5.178751   15.547047         6.957057
    state   1311      2.597670   -5.170055   -2.589424         6.922947
    state   1312     -5.135169   -0.005150   -5.135169         7.086309
    state   1313     -0.000187   -2.588969  -12.957639         6.951956
    state   1314     -5.181027    2.590610  -12.957670         6.958388
    state   1315    -10.366108    5.183450   -5.181593         6.966527
    state   1316     -5.181679   10.367105   -5.181679         6.953381
    state   1317      5.180131  -12.954013   12.952845         6.958189
    state   1318      0.000886  -15.548782   -5.181027         6.958388
    state   1319     12.956174    7.770960  -15.548542         6.960745
    state   1320    -12.957670   -5.181027    2.590610         6.958388
    state   1321      2.591387   10.360729   12.953050         6.950338
    state   1322     12.956043    2.588211    0.003285         6.956891
    state   1323     -5.181027    0.000886  -15.548782         6.958388
    state   1324      5.180919    7.761550    2.597670         6.922947
    state   1325    -10.351988    0.000106  -10.351988         6.996383
    state   1326     -2.588635   12.952845   15.545508         6.958189
    state   1327      7.770960   12.956174  -15.548542         6.960745
    state   1328     12.943484   12.943483    0.000106         6.996383
    state   1329     10.364536  -12.955552   -2.587256         6.957057
    state   1330     -2.532291    0.028005   -2.532291         6.871676
    state   1331      2.597670    7.761550    5.180919         6.922947
    state   1332      2.563491   -2.532291    5.123786         6.871676
    state   1333     15.547047   -2.587256   -7.773041         6.957057
    state   1334      0.000109   -7.769234   12.953050         6.950338
    state   1335      2.591683  -15.548812   -2.588969         6.951956
    state   1336     10.364044   15.548389   15.548389         6.959633
    state   1337    -15.548812   -2.588969    2.591683         6.951956
    state   1338      2.590610   -5.181027  -12.957670         6.958388
    state   1339      2.591387   12.953050   10.360729         6.950338
    state   1340     -7.775610   -5.181679    7.773174         6.953381
    state   1341     10.362942    5.177292    5.177292         6.973928
    state   1342     -2.589424    2.597670   -5.170055         6.922947
    state   1343     -5.181593   12.957604   -2.591954         6.966527
    state   1344     -5.181593   -2.591954   12.957604         6.966527
    state   1345      5.183450  -10.366108   -5.181593         6.966527
    state   1346      2.589402  -12.952720   15.544215         6.990203
    state   1347    -10.364679  -15.548542   -5.179464         6.960745
    state   1348    -12.955415   10.362373    7.771154         6.965725
    state   1349     15.545508   12.952845   -2.588635         6.958189
    state   1350     -7.760132   -2.588995   -5.173417         6.934237
    state   1351     -7.749866   10.341362    2.584106         7.054883
    state   1352     10.360729    0.000109  -10.361555         6.950338
    state   1353    -12.957670    7.772523    0.000886         6.958388
    state   1354    -12.957910   12.956174   -5.179464         6.960745
    state   1355     -5.173417    5.180491   10.351628         6.934236
    state   1356     -5.170055    2.597670   -2.589424         6.922947
    state   1357      2.594815    2.594815   10.362719         6.950795
    state   1358      7.761550    5.180919    2.597670         6.922947
    state   1359     -7.771447    5.177292   -2.585796         6.973928
    state   1360      5.181236    5.181236  -10.362956         6.971060
    state   1361     10.362719   -0.003320   -0.003320         6.950795
    state   1362      5.181236   12.954452   -2.589741         6.971060
    state   1363     -2.589741  -10.362956   -2.589741         6.971060
    state   1364      2.591683  -12.957639    5.180465         6.951956
    state   1365     -5.170055   -0.006174    5.180919         6.922947
    state   1366     12.954452   -2.589741    5.181236         6.971060
    state   1367     -0.003320   -7.771224    2.594815         6.950795
    state   1368     -0.003320   10.362719   -0.003320         6.950795
    state   1369     15.546911   10.362373   -5.179659         6.965725
    state   1370     12.953050    0.000109   -7.769234         6.950338
    state   1371     12.956222  -12.957064   15.548560         6.956527
    state   1372      7.770960  -10.364679  -12.957910         6.960745
    state   1373      0.002094  -12.952720  -12.952720         6.990203
    state   1374     15.544215    0.002094   15.544215         6.990203
    state   1375    -12.954013  -10.361349   -2.588635         6.958189
    state   1376     15.545508    5.180131  -10.361349         6.958189
    state   1377    -10.363599   12.955094   12.955094         6.969739
    state   1378     15.548389   10.364044   15.548389         6.959633
    state   1379     15.548560  -12.957064   12.956222         6.956527
    state   1380     -7.771461   12.955573   10.362957         6.952648
    state   1381    -12.957670    2.590610   -5.181027         6.958388
    state   1382    -10.351988  -10.351988    0.000106         6.996383
    state   1383     -0.000187    5.180465  -15.548812         6.951956
    state   1384      2.588211    2.588211  -10.364548         6.956891
    state   1385     -2.588969  -12.957639   -0.000187         6.951956
    state   1386     10.365406  -10.365395  -10.365395         6.957558
    state   1387     -2.587256   10.364536  -12.955551         6.957057
    state   1388     -2.585796   -2.585797   10.362942         6.973928
    state   1389      0.007390   -7.749866   -7.749866         7.054883
    state   1390    -10.366108    7.773088   -2.591954         6.966527
    state   1391     -2.589424   -5.170055    2.597670         6.922947
    state   1392      7.772523  -15.548782    2.590610         6.958388
    state   1393      7.773088   -2.591954  -10.366108         6.966527
    state   1394     10.360729   12.953050    2.591387         6.950338
    state   1395     -5.177819  -10.356897   -5.177819         6.966953
    state   1396     10.364725   10.364725   10.364725         6.970688
    state   1397      7.770960  -15.548542   12.956174         6.960745
    state   1398     -5.181593    5.183450  -10.366108         6.966527
    state   1399     12.956890   10.365406   12.956890         6.957558
    state   1400    -10.351988   12.943483    2.591389         6.996383
    state   1401      5.183450    7.773088   12.957604         6.966527
    state   1402     10.362373   -5.179659   15.546911         6.965725
    state   1403    -10.356897   -5.177819   -5.177819         6.966953
    state   1404     10.351628   -2.588995    7.764912         6.934237
    state   1405     15.548560   15.548560  -10.364727         6.956527
    state   1406     -2.588635  -10.361349  -12.954013         6.958189
    state   1407     -7.771461   -7.771461  -10.364077         6.952648
    state   1408     -7.760132   -5.173417   -2.588995         6.934237
    state   1409      7.771154   -7.770878   15.546911         6.965725
    state   1410      7.764912   10.351628   -2.588995         6.934237
    state   1411     12.956890   12.956890   10.365406         6.957558
    state   1412      7.770960  -12.957910  -10.364679         6.960745
    state   1413     -7.771461   10.362957   12.955573         6.952648
    state   1414      0.000886  -12.957670    7.772523         6.958388
    state   1415     10.362957   12.955573   -7.771461         6.952648
    state   1416    -10.365395   -7.773911   12.956890         6.957558
    state   1417     -7.773229   10.364725   -7.773229         6.970688
    state   1418      5.180131   15.545508  -10.361349         6.958189
    state   1419     15.548560  -10.364727   15.548560         6.956527
    state   1420     15.544215  -12.952720    2.589402         6.990203
    state   1421     12.943484    0.000106   12.943483         6.996383
    state   1422      0.002094   15.544215   15.544215         6.990203
    state   1423     15.544215   15.544215    0.002094         6.990203
    state   1424    -12.952720    0.002094  -12.952720         6.990203
    state   1425    -15.548812    5.180465   -0.000187         6.951956
    state   1426      7.769315    7.769315  -10.356897         6.966953
    state   1427     -2.588969    2.591683  -15.548812         6.951956
    state   1428     -2.587256   -7.773041   15.547047         6.957057
    state   1429     12.953050   -7.769234    0.000109         6.950338
    state   1430    -12.952720    2.589402   15.544215         6.990203
    state   1431    -10.364727  -12.957064  -12.957064         6.956527
    state   1432      2.584106   10.341362   -7.749866         7.054883
    state   1433      7.771154  -12.955415   10.362373         6.965725
    state   1434      5.180131   12.952845  -12.954013         6.958189
    state   1435      5.123786    5.123786    0.028005         6.871676
    state   1436    -12.957910   -5.179464   12.956174         6.960745
    state   1437      2.588211  -10.364548    2.588211         6.956891
    state   1438     -7.769234  -10.361555    2.591387         6.950338
    state   1439     -7.770878   15.546911    7.771154         6.965725
    state   1440    -15.548542  -10.364679   -5.179464         6.960745
    state   1441     -2.585796   10.362942   -2.585796         6.973928
    state   1442     12.956043    0.003285    2.588211         6.956891
    state   1443     -5.135169   -5.135169   -0.005150         7.086309
    state   1444     15.546911    7.771154   -7.770878         6.965725
    state   1445      7.771154   10.362373  -12.955415         6.965725
    state   1446    -15.548542   12.956174    7.770960         6.960745
    state   1447    -12.955552    5.178751   -7.773041         6.957057
    state   1448     -5.179464  -10.364679  -15.548542         6.960745
    state   1449     12.952845   -2.588635   15.545508         6.958189
    state   1450     10.362373   15.546911   -5.179659         6.965725
    state   1451     -0.005150   -5.135169   -5.135169         7.086309
    state   1452     -5.177819   12.948393    7.769315         6.966953
    state   1453     -2.588635   15.545508   12.952845         6.958189
    state   1454     12.955573   -7.771461   10.362957         6.952648
    state   1455     -7.771224    2.594815   -0.003320         6.950795
    state   1456      7.773174   10.367105    7.773174         6.953381
    state   1457     10.367105    7.773174    7.773174         6.953381
    state   1458    -15.548542   -5.179464  -10.364679         6.960745
    state   1459      7.726665    2.596646   -5.135169         7.086309
    state   1460     -2.588995    7.764912   10.351628         6.934236
    state   1461     -2.591954  -10.366108    7.773088         6.966527
    state   1462     -5.173417   10.351628    5.180491         6.934237
    state   1463     12.956222   15.548560  -12.957064         6.956527
    state   1464     12.956890   -7.773911  -10.365395         6.957558
    state   1465    -12.956893   10.364044  -12.956893         6.959633
    state   1466     -5.179464  -12.957910   12.956174         6.960745
    state   1467     -7.772549   15.548389  -12.956893         6.959633
    state   1468     10.362373    7.771154  -12.955415         6.965725
    state   1469     15.545508  -10.361349    5.180131         6.958189
    state   1470     -5.135169    7.726665    2.596646         7.086309
    state   1471    -12.957670    0.000886    7.772523         6.958388
    state   1472      0.007390   10.341362   10.341362         7.054883
    state   1473     -5.177819    7.769315   12.948393         6.966953
    state   1474     12.957604    7.773088    5.183450         6.966527
    state   1475    -12.955415   -7.770878   -5.179659         6.965725
    state   1476      5.180491   -7.760132    7.764912         6.934236
    state   1477     10.362373  -12.955415    7.771154         6.965725
    state   1478    -10.364679    7.770960  -12.957910         6.960745
    state   1479     10.341362    2.584106   -7.749866         7.054883
    state   1480      2.590610    7.772523  -15.548782         6.958388
    state   1481     -7.749866    2.584106   10.341362         7.054883
    state   1482    -10.356897    7.769315    7.769315         6.966953
    state   1483      7.773174   -7.775610   -5.181679         6.953381
    state   1484    -12.957639   -0.000187   -2.588969         6.951956
    state   1485    -10.365395   10.365406  -10.365395         6.957558
    state   1486     -7.770878    7.771154   15.546911         6.965725
    state   1487     -7.770878  -12.955415   -5.179659         6.965725
    state   1488     15.546911   -5.179659   10.362373         6.965725
    state   1489    -10.364727   15.548559   15.548560         6.956527
    state   1490      5.180491   -5.173417   10.351628         6.934236
    state   1491    -10.361555   -7.769234    2.591387         6.950338
    state   1492      2.594815   -0.003320   -7.771224         6.950795
    state   1493    -15.548782    2.590610    7.772523         6.958388
    state   1494     -7.771447   -2.585796    5.177292         6.973928
    state   1495     -2.588635  -12.954013  -10.361349         6.958189
    state   1496     -2.591954   -5.181593   12.957604         6.966527
    state   1497     15.546911   -7.770878    7.771154         6.965725
    state   1498     12.955094   12.955094  -10.363599         6.969739
    state   1499    -12.956893   15.548389   -7.772549         6.959633
    state   1500    -12.952720  -12.952720    0.002094         6.990203
    state   1501    -12.957064   15.548560   12.956222         6.956527
    state   1502     -2.587256  -12.955552   10.364536         6.957057
    state   1503     15.545508   -2.588635   12.952845         6.958189
    state   1504      7.773088   12.957604    5.183450         6.966527
    state   1505     12.956174  -12.957910   -5.179464         6.960745
    state   1506      0.000886    7.772523  -12.957670         6.958388
    state   1507     10.367105   -5.181679   -5.181679         6.953381
    state   1508     15.547047    5.178751   10.364536         6.957057
    state   1509    -12.954013    5.180131   12.952845         6.958189
    state   1510      7.771154   15.546911   -7.770878         6.965725
    state   1511    -10.351988    2.591389   12.943483         6.996383
    state   1512     -7.773911  -10.365395   12.956890         6.957558
    state   1513      1.295748    1.295748    1.295748       212.394847

 WANNIER CENTERS for spin  2

                 --------------- Centers ---------------    --- Spreads ---
    state      1      1.295748    1.295748    1.295748         0.017253
    state      2     -1.302420    3.893916    3.893916         0.019616
    state      3     -1.302420   -1.302420   -1.302420         0.019616
    state      4      3.893916   -1.302420    3.893916         0.019616
    state      5      3.893916    3.893916   -1.302420         0.019616
    state      6     -3.875379    1.327592   -3.875379         0.019624
    state      7      1.263903   -3.875379    6.466875         0.019624
    state      8      6.466875   -3.875379    1.263903         0.019624
    state      9      1.327592   -3.875379   -3.875379         0.019624
    state     10      6.621118    6.621114    1.163291         0.295839
    state     11      1.263903    6.466875   -3.875379         0.019624
    state     12     -3.875379   -3.875379    1.327592         0.019624
    state     13      6.466875    1.263903   -3.875379         0.019624
    state     14      6.466875    1.327592    6.466875         0.019624
    state     15      1.327592    6.466875    6.466875         0.019624
    state     16     -3.875379    6.466875    1.263903         0.019624
    state     17     -3.875379    1.263903    6.466875         0.019624
    state     18     -1.462934   -6.621140   -6.305828         0.295708
    state     19      9.053090   -6.461594    3.896799         0.019623
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    state   1363     -0.004484    7.761901   -2.588348         6.915164
    state   1364      5.177879   10.359788    5.177879         6.961537
    state   1365     -2.588348    2.595980   -5.170406         6.915164
    state   1366     -7.768292   -2.586383    5.177879         6.961537
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    state   1369     -0.004484    5.179843   -5.170406         6.915164
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    state   1393     10.352303    5.180664   -5.173458         6.931671
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    state   1395     -5.170406    5.179843   -0.004484         6.915164
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    state   1402     -7.760807   -2.589168   -5.173458         6.931671
    state   1403     -2.589168   -7.760807   -5.173458         6.931671
    state   1404     -2.586383   10.359788   -2.586383         6.961537
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    state   1407     -5.180559   12.957031   -2.592016         6.957488
    state   1408      7.721554    7.721554   -0.005944         7.078664
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    state   1412     -0.005944   -5.130059   -5.130059         7.078664
    state   1413      2.585954   -7.745797   10.337293         7.043883
    state   1414    -10.351683    2.593331   12.943179         6.989179
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    state   1416     10.364163   10.364163   10.364163         6.966204
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    state   1421    -12.952083    0.002076  -12.952083         6.985114
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    state   1431    -12.952083    2.589420   15.543578         6.985114
    state   1432      0.000309   -2.589088  -12.957705         6.948765
    state   1433     12.952043   10.359908    2.591378         6.944722
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    state   1436    -10.361469   15.546252    5.180437         6.953285
    state   1437     -5.180559  -10.365535    5.183512         6.957488
    state   1438     15.547421   -7.773065   -2.587432         6.951127
    state   1439     -2.592016  -10.365535    7.772054         6.957488
    state   1440     12.956256   15.548562  -12.957067         6.955265
    state   1441    -10.363793   -7.771469   -7.771469         6.949921
    state   1442    -12.952083  -12.952083    0.002076         6.985114
    state   1443     10.337293   -7.745797    2.585954         7.043883
    state   1444    -15.548441    7.771469   12.956328         6.958168
    state   1445      5.183512   12.957031    7.772054         6.957488
    state   1446    -15.548441   12.956328    7.771469         6.958168
    state   1447    -12.954756    5.180437   12.952964         6.953285
    state   1448      2.589420   15.543578  -12.952083         6.985114
    state   1449     12.956328  -12.958011   -5.179973         6.958168
    state   1450     -7.773004  -10.365384   12.956879         6.953857
    state   1451      7.769641   12.948476   -5.178145         6.966279
    state   1452    -10.361469   -2.588942  -12.954756         6.953285
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    state   1456     -5.178145  -10.356980   -5.178145         6.966279
    state   1457     -7.775699    7.772993   -5.181497         6.953762
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    state   1460      5.178927   15.547421   10.364560         6.951127
    state   1461      7.772474    0.001008  -12.957634         6.955712
    state   1462    -10.360548   10.359908    0.000118         6.944722
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    state   1464     15.548562  -12.957067   12.956256         6.955265
    state   1465     -7.771469   -7.771469  -10.363793         6.949921
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    state   1467     -5.179973  -15.548441  -10.364832         6.958168
    state   1468    -15.548441   -5.179973  -10.364832         6.958168
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    state   1470     -5.179549   10.362458   15.546925         6.961586
    state   1471     10.352303    7.764954   -2.589168         6.931671
    state   1472     -2.586383   -2.586383   10.359788         6.961537
    state   1473    -10.364832   -5.179973  -15.548441         6.958168
    state   1474    -10.364761  -12.957067  -12.957067         6.955265
    state   1475     10.362458   15.546925   -5.179549         6.961586
    state   1476     10.362458   -5.179549   15.546925         6.961586
    state   1477      0.005541   10.337293   10.337293         7.043883
    state   1478     -2.532453   -2.532453    0.037852         6.860471
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    state   1484    -12.957705   -2.589088    0.000309         6.948765
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    state   1487    -12.955429   -5.179549   -7.770963         6.961586
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    state   1489    -12.955429   -7.770963   -5.179549         6.961586
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    state   1491      2.597440   -5.130059    7.721554         7.078664
    state   1492      5.177879    5.177879   10.359788         6.961537
    state   1493     15.546925    7.771044   -7.770963         6.961586
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    state   1495     -5.180978  -12.957634    2.590487         6.955712
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    state   1497     -2.592016   -5.180559   12.957031         6.957488
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    state   1499     -7.773065    5.178927  -12.955926         6.951127
    state   1500     15.546252  -10.361469    5.180437         6.953285
    state   1501     10.362458  -12.955429    7.771044         6.961586
    state   1502    -12.955429    7.771044   10.362458         6.961586
    state   1503     10.364499   12.956879   12.956879         6.953857
    state   1504     -7.770963  -12.955429   -5.179549         6.961586
    state   1505     15.548562  -10.364761   15.548562         6.955265
    state   1506     -7.768413    0.000118   12.952043         6.944722
    state   1507     12.957031   -2.592016   -5.180559         6.957488
    state   1508      7.771469  -15.548441   12.956328         6.958168
    state   1509     10.359788    5.177879    5.177879         6.961537
    state   1510    -15.548747    0.000309    5.180584         6.948765
    state   1511    -10.363416   12.954911   12.954911         6.965200
    state   1512     -7.773004   12.956879  -10.365384         6.953857

 ===============================================================================
                        START LINRES CALCULATION
 ===============================================================================

 LINRES| Properties to be calculated:
                                                                   EPR g Tensor
 LINRES|                                                         LOCALIZED PSI0
 LINRES| Optimization algorithm                             Conjugate Gradients
 LINRES| Preconditioner                                     FULL_SINGLE_INVERSE
 LINRES| EPS                                                            1.0E-06
 LINRES| MAX_ITER                                                           200

  Total energy ground state:                              -62539.78303606012196

                   *** Start current Calculation ***

         Inizialization of the current environment

 To get CURRENT parameters within PBC you need localized zero order orbitals 
 CURRENT| Gauge used                                                       ATOM
 CURRENT| Use old gauge code                                                  T
 CURRENT| Compute chi for PBC calculation                                     F
 CURRENT| Radius for building the gauge                            0.755890E+01
 CURRENT| Orbital center used                                           WANNIER
 CURRENT| Compute   102 selected response functions out of  1513 for spin  1
 CURRENT| There is a total of    102 (clustered) center(s) for spin  1
 CURRENT| Compute   101 selected response functions out of  1512 for spin  2
 CURRENT| There is a total of    101 (clustered) center(s) for spin  2
 CURRENT| Calculation of the p and (r-d)xp operators applied to psi0

 CURRENT| current_operators: CheckSum L_x = 0.1833145987751205E+09
 CURRENT| current_operators: CheckSum L_y = 0.1833145986431921E+09
 CURRENT| current_operators: CheckSum L_z = 0.1833145986554431E+09
 CURRENT| current_operators: CheckSum P_x = 0.5438386383165775E+04
 CURRENT| current_operators: CheckSum P_y = 0.5438386383165638E+04
 CURRENT| current_operators: CheckSum P_z = 0.5438386383165243E+04
         *** Self consistent optimization of the response wavefunctions ***

 LINRES| Restart file  <cp2k-RESTART-nmr_p.lr> not found
 LINRES| Restart file  <cp2k-RESTART-nmr_rxp.lr> not found
 LINRES| Restart file  <cp2k-RESTART-nmr_p.lr> not found
 LINRES| Restart file  <cp2k-RESTART-nmr_rxp.lr> not found
 LINRES| Restart file  <cp2k-RESTART-nmr_p.lr> not found
 LINRES| Restart file  <cp2k-RESTART-nmr_rxp.lr> not found
         Response to the perturbation operator P_x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1117814951        0.97
        2        PCG       F         0.20E-01      0.1682839716        1.04
        3        PCG       F         0.18E-01      0.2199603978        1.12
        4        PCG       F         0.16E-01      0.2788322207        1.19
        5        PCG       F         0.11E-01      0.1714352051        1.26
        6        PCG       F         0.92E-02      0.0906404013        1.33
        7        PCG       F         0.10E-01      0.0647951243        1.41
        8        PCG       F         0.14E-01      0.0708516755        1.48
        9        PCG       F         0.16E-01      0.0889440133        1.55
       10        PCG       F         0.15E-01      0.0779459526        1.62
       11        PCG       F         0.12E-01      0.0590241085        1.69
       12        PCG       F         0.12E-01      0.0491614157        1.76
       13        PCG       F         0.12E-01      0.0470090957        1.84
       14        PCG       F         0.16E-01      0.0602923500        1.91
       15        PCG       F         0.13E-01      0.0568475207        1.98
       16        PCG       F         0.15E-01      0.0405268967        2.05
       17        PCG       F         0.11E-01      0.0238820903        2.14
       18        PCG       F         0.15E-01      0.0218532087        2.21
       19        PCG       F         0.13E-01      0.0213888346        2.28
       20        PCG       F         0.13E-01      0.0223244938        2.35
       21        PCG       F         0.11E-01      0.0143051085        2.42
       22        PCG       F         0.10E-01      0.0091177686        2.50
       23        PCG       F         0.13E-01      0.0071440003        2.57
       24        PCG       F         0.14E-01      0.0056301169        2.64
       25        PCG       F         0.15E-01      0.0059577304        2.71
       26        PCG       F         0.12E-01      0.0036240515        2.78
       27        PCG       F         0.11E-01      0.0029836572        2.85
       28        PCG       F         0.11E-01      0.0021060017        2.92
       29        PCG       F         0.12E-01      0.0016489104        3.00
       30        PCG       F         0.15E-01      0.0016682207        3.07
       31        PCG       F         0.13E-01      0.0013711995        3.14
       32        PCG       F         0.12E-01      0.0008761632        3.21
       33        PCG       F         0.16E-01      0.0008784873        3.29
       34        PCG       F         0.13E-01      0.0006796750        3.36
       35        PCG       F         0.15E-01      0.0006076533        3.43
       36        PCG       F         0.13E-01      0.0005370146        3.50
       37        PCG       F         0.14E-01      0.0004131079        3.57
       38        PCG       F         0.13E-01      0.0003676414        3.65
       39        PCG       F         0.13E-01      0.0002841264        3.72
       40        PCG       F         0.16E-01      0.0003211190        3.79
       41        PCG       F         0.15E-01      0.0002897653        3.86
       42        PCG       F         0.14E-01      0.0002914173        3.94
       43        PCG       F         0.14E-01      0.0002252247        4.01
       44        PCG       F         0.13E-01      0.0002029330        4.08
       45        PCG       F         0.16E-01      0.0002302020        4.15
       46        PCG       F         0.15E-01      0.0001856183        4.22
       47        PCG       F         0.15E-01      0.0001674932        4.30
       48        PCG       F         0.14E-01      0.0001392921        4.37
       49        PCG       F         0.15E-01      0.0001493918        4.44
       50        PCG       F         0.15E-01      0.0001567635        4.51
       51        PCG       T         0.15E-01      0.0001491916        4.64
       52        PCG       F         0.14E-01      0.0001332862        4.72
       53        PCG       F         0.15E-01      0.0001473277        4.79
       54        PCG       F         0.15E-01      0.0001659089        4.86
       55        PCG       F         0.14E-01      0.0001966152        4.94
       56        PCG       F         0.13E-01      0.0002105396        5.02
       57        PCG       F         0.13E-01      0.0002091510        5.10
       58        PCG       F         0.14E-01      0.0002137142        5.18
       59        PCG       F         0.17E-01      0.0002323221        5.25
       60        PCG       F         0.17E-01      0.0002935018        5.32
       61        PCG       F         0.16E-01      0.0002920397        5.40
       62        PCG       F         0.16E-01      0.0003512840        5.47
       63        PCG       F         0.15E-01      0.0003965425        5.54
       64        PCG       F         0.12E-01      0.0004348649        5.61
       65        PCG       F         0.14E-01      0.0004712806        5.69
       66        PCG       F         0.11E-01      0.0004304752        5.77
       67        PCG       F         0.15E-01      0.0003843622        5.85
       68        PCG       F         0.16E-01      0.0003505945        5.93
       69        PCG       F         0.17E-01      0.0003902423        6.00
       70        PCG       F         0.15E-01      0.0004783732        6.07
       71        PCG       F         0.12E-01      0.0005009537        6.14
       72        PCG       F         0.13E-01      0.0004654854        6.22
       73        PCG       F         0.14E-01      0.0005398156        6.29
       74        PCG       F         0.13E-01      0.0005101568        6.36
       75        PCG       F         0.16E-01      0.0005637254        6.43
       76        PCG       F         0.14E-01      0.0006241686        6.51
       77        PCG       F         0.14E-01      0.0006521665        6.58
       78        PCG       F         0.11E-01      0.0006139744        6.65
       79        PCG       F         0.15E-01      0.0006303385        6.72
       80        PCG       F         0.13E-01      0.0005819592        6.79
       81        PCG       F         0.15E-01      0.0005433197        6.87
       82        PCG       F         0.15E-01      0.0004783506        6.94
       83        PCG       F         0.15E-01      0.0004370147        7.01
       84        PCG       F         0.13E-01      0.0003930914        7.08
       85        PCG       F         0.12E-01      0.0003830183        7.15
       86        PCG       F         0.11E-01      0.0003128777        7.23
       87        PCG       F         0.14E-01      0.0002768540        7.30
       88        PCG       F         0.14E-01      0.0002739387        7.37
       89        PCG       F         0.12E-01      0.0002317689        7.44
       90        PCG       F         0.12E-01      0.0002142980        7.51
       91        PCG       F         0.15E-01      0.0002152633        7.59
       92        PCG       F         0.13E-01      0.0001975679        7.66
       93        PCG       F         0.13E-01      0.0002036329        7.73
       94        PCG       F         0.13E-01      0.0002054657        7.81
       95        PCG       F         0.14E-01      0.0002259763        7.88
       96        PCG       F         0.16E-01      0.0002587747        7.95
       97        PCG       F         0.14E-01      0.0002507391        8.02
       98        PCG       F         0.14E-01      0.0002419984        8.09
       99        PCG       F         0.14E-01      0.0002646333        8.17
      100        PCG       F         0.14E-01      0.0003284852        8.24
      101        PCG       T         0.11E-01      0.0002734543        8.37
      102        PCG       F         0.14E-01      0.0002376881        8.44
      103        PCG       F         0.13E-01      0.0001814544        8.51
      104        PCG       F         0.13E-01      0.0001836935        8.58
      105        PCG       F         0.14E-01      0.0001708489        8.66
      106        PCG       F         0.14E-01      0.0001899756        8.73
      107        PCG       F         0.12E-01      0.0001846847        8.80
      108        PCG       F         0.13E-01      0.0001599647        8.87
      109        PCG       F         0.13E-01      0.0001331039        8.95
      110        PCG       F         0.13E-01      0.0001084638        9.02
      111        PCG       F         0.15E-01      0.0001225159        9.09
      112        PCG       F         0.16E-01      0.0001262476        9.16
      113        PCG       F         0.14E-01      0.0001270330        9.23
      114        PCG       F         0.13E-01      0.0001047386        9.31
      115        PCG       F         0.14E-01      0.0001007252        9.38
      116        PCG       F         0.16E-01      0.0001238831        9.45
      117        PCG       F         0.14E-01      0.0001268952        9.52
      118        PCG       F         0.13E-01      0.0001196145        9.59
      119        PCG       F         0.11E-01      0.0000881047        9.67
      120        PCG       F         0.13E-01      0.0000732198        9.74
      121        PCG       F         0.16E-01      0.0000829175        9.81
      122        PCG       F         0.14E-01      0.0000687916        9.88
      123        PCG       F         0.15E-01      0.0000670765        9.95
      124        PCG       F         0.14E-01      0.0000548250       10.03
      125        PCG       F         0.15E-01      0.0000484816       10.10
      126        PCG       F         0.14E-01      0.0000525345       10.17
      127        PCG       F         0.12E-01      0.0000541604       10.24
      128        PCG       F         0.14E-01      0.0000539265       10.31
      129        PCG       F         0.13E-01      0.0000457086       10.38
      130        PCG       F         0.13E-01      0.0000441335       10.46
      131        PCG       F         0.14E-01      0.0000448001       10.53
      132        PCG       F         0.20E-01      0.0000560964       10.60
      133        PCG       F         0.15E-01      0.0000536908       10.67
      134        PCG       F         0.14E-01      0.0000500375       10.74
      135        PCG       F         0.14E-01      0.0000481996       10.82
      136        PCG       F         0.18E-01      0.0000648674       10.89
      137        PCG       F         0.15E-01      0.0000717838       10.96
      138        PCG       F         0.15E-01      0.0000623292       11.03
      139        PCG       F         0.15E-01      0.0000673576       11.10
      140        PCG       F         0.12E-01      0.0000628785       11.18
      141        PCG       F         0.12E-01      0.0000640743       11.25
      142        PCG       F         0.14E-01      0.0000688552       11.32
      143        PCG       F         0.14E-01      0.0000672414       11.39
      144        PCG       F         0.13E-01      0.0000569749       11.46
      145        PCG       F         0.14E-01      0.0000634547       11.54
      146        PCG       F         0.12E-01      0.0000665024       11.61
      147        PCG       F         0.13E-01      0.0000614184       11.68
      148        PCG       F         0.17E-01      0.0000744025       11.75
      149        PCG       F         0.15E-01      0.0000630736       11.83
      150        PCG       F         0.16E-01      0.0000626602       11.90
      151        PCG       T         0.14E-01      0.0000572860       12.03
      152        PCG       F         0.14E-01      0.0000559410       12.10
      153        PCG       F         0.15E-01      0.0000588009       12.17
      154        PCG       F         0.15E-01      0.0000642035       12.24
      155        PCG       F         0.12E-01      0.0000660567       12.32
      156        PCG       F         0.12E-01      0.0000549129       12.39
      157        PCG       F         0.14E-01      0.0000520244       12.46
      158        PCG       F         0.15E-01      0.0000479108       12.53
      159        PCG       F         0.14E-01      0.0000464897       12.61
      160        PCG       F         0.13E-01      0.0000416134       12.68
      161        PCG       F         0.15E-01      0.0000395231       12.75
      162        PCG       F         0.15E-01      0.0000420221       12.82
      163        PCG       F         0.12E-01      0.0000434662       12.90
      164        PCG       F         0.11E-01      0.0000339366       12.97
      165        PCG       F         0.14E-01      0.0000353927       13.07
      166        PCG       F         0.16E-01      0.0000400542       13.14
      167        PCG       F         0.14E-01      0.0000375851       13.71
      168        PCG       F         0.15E-01      0.0000375306       13.79
      169        PCG       F         0.14E-01      0.0000313129       13.87
      170        PCG       F         0.14E-01      0.0000343803       13.95
      171        PCG       F         0.13E-01      0.0000365889       14.03
      172        PCG       F         0.13E-01      0.0000385010       14.10
      173        PCG       F         0.13E-01      0.0000363102       14.17
      174        PCG       F         0.12E-01      0.0000356290       14.24
      175        PCG       F         0.13E-01      0.0000291121       14.31
      176        PCG       F         0.17E-01      0.0000338577       14.39
      177        PCG       F         0.15E-01      0.0000283095       14.47
      178        PCG       F         0.17E-01      0.0000365334       14.54
      179        PCG       F         0.13E-01      0.0000351314       14.61
      180        PCG       F         0.10E-01      0.0000292509       14.69
      181        PCG       F         0.14E-01      0.0000254625       14.76
      182        PCG       F         0.16E-01      0.0000287299       14.83
      183        PCG       F         0.16E-01      0.0000340149       14.90
      184        PCG       F         0.14E-01      0.0000269461       14.98
      185        PCG       F         0.13E-01      0.0000205831       15.05
      186        PCG       F         0.16E-01      0.0000229799       15.12
      187        PCG       F         0.14E-01      0.0000258606       15.19
      188        PCG       F         0.16E-01      0.0000321781       15.26
      189        PCG       F         0.12E-01      0.0000323535       15.34
      190        PCG       F         0.12E-01      0.0000230421       15.41
      191        PCG       F         0.14E-01      0.0000216807       15.48
      192        PCG       F         0.13E-01      0.0000216831       15.55
      193        PCG       F         0.14E-01      0.0000209499       15.62
      194        PCG       F         0.16E-01      0.0000211553       15.70
      195        PCG       F         0.13E-01      0.0000153039       15.77
      196        PCG       F         0.13E-01      0.0000125215       15.84
      197        PCG       F         0.13E-01      0.0000114566       15.91
      198        PCG       F         0.17E-01      0.0000109052       15.98
      199        PCG       F         0.17E-01      0.0000111646       16.06
      200        PCG       F         0.14E-01      0.0000105647       16.13
  The linear solver didn't converge! Maximum number of iterations reached.
 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_p.lr>
         Response to the perturbation operator P_y

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1117814953        0.17
        2        PCG       F         0.20E-01      0.1682839722        0.24
        3        PCG       F         0.18E-01      0.2199603984        0.32
        4        PCG       F         0.16E-01      0.2788322207        0.39
        5        PCG       F         0.11E-01      0.1714352049        0.46
        6        PCG       F         0.92E-02      0.0906404013        0.53
        7        PCG       F         0.10E-01      0.0647951246        0.60
        8        PCG       F         0.14E-01      0.0708516761        0.67
        9        PCG       F         0.16E-01      0.0889440140        0.75
       10        PCG       F         0.15E-01      0.0779459528        0.82
       11        PCG       F         0.12E-01      0.0590241084        0.89
       12        PCG       F         0.12E-01      0.0491614156        0.96
       13        PCG       F         0.12E-01      0.0470090955        1.04
       14        PCG       F         0.16E-01      0.0602923499        1.11
       15        PCG       F         0.13E-01      0.0568475207        1.18
       16        PCG       F         0.15E-01      0.0405268968        1.25
       17        PCG       F         0.11E-01      0.0238820904        1.32
       18        PCG       F         0.15E-01      0.0218532088        1.39
       19        PCG       F         0.13E-01      0.0213888347        1.46
       20        PCG       F         0.13E-01      0.0223244939        1.53
       21        PCG       F         0.11E-01      0.0143051086        1.61
       22        PCG       F         0.10E-01      0.0091177686        1.68
       23        PCG       F         0.13E-01      0.0071440003        1.75
       24        PCG       F         0.14E-01      0.0056301170        1.82
       25        PCG       F         0.15E-01      0.0059577304        1.89
       26        PCG       F         0.12E-01      0.0036240515        1.96
       27        PCG       F         0.11E-01      0.0029836572        2.03
       28        PCG       F         0.11E-01      0.0021060018        2.10
       29        PCG       F         0.12E-01      0.0016489104        2.17
       30        PCG       F         0.15E-01      0.0016682207        2.25
       31        PCG       F         0.13E-01      0.0013711995        2.32
       32        PCG       F         0.12E-01      0.0008761632        2.39
       33        PCG       F         0.16E-01      0.0008784873        2.46
       34        PCG       F         0.13E-01      0.0006796750        2.53
       35        PCG       F         0.15E-01      0.0006076533        2.61
       36        PCG       F         0.13E-01      0.0005370146        2.68
       37        PCG       F         0.14E-01      0.0004131079        2.75
       38        PCG       F         0.13E-01      0.0003676414        2.82
       39        PCG       F         0.13E-01      0.0002841264        2.89
       40        PCG       F         0.16E-01      0.0003211190        2.96
       41        PCG       F         0.15E-01      0.0002897653        3.04
       42        PCG       F         0.14E-01      0.0002914173        3.12
       43        PCG       F         0.14E-01      0.0002252247        3.19
       44        PCG       F         0.13E-01      0.0002029330        3.26
       45        PCG       F         0.16E-01      0.0002302020        3.33
       46        PCG       F         0.15E-01      0.0001856183        3.40
       47        PCG       F         0.15E-01      0.0001674932        3.47
       48        PCG       F         0.14E-01      0.0001392922        3.54
       49        PCG       F         0.15E-01      0.0001493919        3.62
       50        PCG       F         0.15E-01      0.0001567640        3.69
       51        PCG       T         0.15E-01      0.0001491931        3.82
       52        PCG       F         0.14E-01      0.0001332922        3.89
       53        PCG       F         0.15E-01      0.0001473491        3.96
       54        PCG       F         0.15E-01      0.0001659664        4.03
       55        PCG       F         0.14E-01      0.0001966622        4.10
       56        PCG       F         0.13E-01      0.0002104685        4.17
       57        PCG       F         0.13E-01      0.0002090597        4.25
       58        PCG       F         0.14E-01      0.0002136757        4.32
       59        PCG       F         0.17E-01      0.0002323165        4.39
       60        PCG       F         0.17E-01      0.0002935097        4.46
       61        PCG       F         0.16E-01      0.0002920890        4.53
       62        PCG       F         0.16E-01      0.0003514928        4.61
       63        PCG       F         0.15E-01      0.0003971794        4.68
       64        PCG       F         0.12E-01      0.0004346115        4.75
       65        PCG       F         0.14E-01      0.0004710713        4.82
       66        PCG       F         0.11E-01      0.0004298520        4.89
       67        PCG       F         0.15E-01      0.0003842578        4.96
       68        PCG       F         0.16E-01      0.0003506826        5.03
       69        PCG       F         0.17E-01      0.0003908077        5.11
       70        PCG       F         0.15E-01      0.0004795652        5.18
       71        PCG       F         0.12E-01      0.0005003702        5.25
       72        PCG       F         0.13E-01      0.0004647257        5.32
       73        PCG       F         0.14E-01      0.0005392280        5.39
       74        PCG       F         0.13E-01      0.0005099827        5.46
       75        PCG       F         0.16E-01      0.0005644366        5.53
       76        PCG       F         0.14E-01      0.0006255954        5.60
       77        PCG       F         0.14E-01      0.0006542380        5.67
       78        PCG       F         0.11E-01      0.0006110137        5.75
       79        PCG       F         0.15E-01      0.0006296297        5.82
       80        PCG       F         0.13E-01      0.0005814140        5.89
       81        PCG       F         0.15E-01      0.0005432181        5.96
       82        PCG       F         0.15E-01      0.0004783911        6.03
       83        PCG       F         0.15E-01      0.0004372154        6.10
       84        PCG       F         0.13E-01      0.0003932854        6.17
       85        PCG       F         0.12E-01      0.0003828806        6.24
       86        PCG       F         0.11E-01      0.0003127758        6.32
       87        PCG       F         0.14E-01      0.0002769897        6.39
       88        PCG       F         0.14E-01      0.0002741613        6.46
       89        PCG       F         0.12E-01      0.0002318418        6.53
       90        PCG       F         0.12E-01      0.0002141188        6.60
       91        PCG       F         0.15E-01      0.0002153247        6.67
       92        PCG       F         0.13E-01      0.0001977039        6.74
       93        PCG       F         0.13E-01      0.0002036938        6.81
       94        PCG       F         0.13E-01      0.0002054190        6.89
       95        PCG       F         0.14E-01      0.0002257828        6.96
       96        PCG       F         0.16E-01      0.0002588752        7.03
       97        PCG       F         0.14E-01      0.0002511184        7.10
       98        PCG       F         0.14E-01      0.0002427684        7.17
       99        PCG       F         0.13E-01      0.0002652482        7.24
      100        PCG       F         0.14E-01      0.0003280696        7.31
      101        PCG       T         0.11E-01      0.0002720724        7.44
      102        PCG       F         0.14E-01      0.0002373862        7.51
      103        PCG       F         0.13E-01      0.0001814300        7.58
      104        PCG       F         0.13E-01      0.0001836164        7.66
      105        PCG       F         0.14E-01      0.0001708372        7.73
      106        PCG       F         0.14E-01      0.0001899403        7.80
      107        PCG       F         0.12E-01      0.0001846549        7.87
      108        PCG       F         0.13E-01      0.0001599726        7.94
      109        PCG       F         0.13E-01      0.0001331237        8.01
      110        PCG       F         0.13E-01      0.0001084807        8.08
      111        PCG       F         0.15E-01      0.0001225151        8.15
      112        PCG       F         0.16E-01      0.0001262674        8.23
      113        PCG       F         0.14E-01      0.0001269868        8.30
      114        PCG       F         0.13E-01      0.0001046575        8.37
      115        PCG       F         0.14E-01      0.0001006202        8.44
      116        PCG       F         0.16E-01      0.0001236563        8.51
      117        PCG       F         0.14E-01      0.0001265020        8.58
      118        PCG       F         0.13E-01      0.0001194448        8.65
      119        PCG       F         0.11E-01      0.0000883563        8.72
      120        PCG       F         0.12E-01      0.0000733593        8.80
      121        PCG       F         0.16E-01      0.0000829667        8.87
      122        PCG       F         0.14E-01      0.0000688003        8.94
      123        PCG       F         0.15E-01      0.0000670749        9.01
      124        PCG       F         0.14E-01      0.0000548117        9.08
      125        PCG       F         0.15E-01      0.0000484269        9.15
      126        PCG       F         0.14E-01      0.0000524620        9.22
      127        PCG       F         0.12E-01      0.0000542359        9.30
      128        PCG       F         0.14E-01      0.0000539650        9.37
      129        PCG       F         0.13E-01      0.0000457203        9.44
      130        PCG       F         0.13E-01      0.0000441458        9.51
      131        PCG       F         0.14E-01      0.0000448059        9.58
      132        PCG       F         0.20E-01      0.0000560978        9.66
      133        PCG       F         0.15E-01      0.0000536928        9.73
      134        PCG       F         0.14E-01      0.0000500421        9.80
      135        PCG       F         0.14E-01      0.0000482100        9.87
      136        PCG       F         0.18E-01      0.0000649350        9.94
      137        PCG       F         0.15E-01      0.0000719716       10.01
      138        PCG       F         0.15E-01      0.0000633021       10.08
      139        PCG       F         0.14E-01      0.0000697214       10.16
      140        PCG       F         0.11E-01      0.0000625580       10.23
      141        PCG       F         0.13E-01      0.0000624161       10.30
      142        PCG       F         0.15E-01      0.0000681767       10.37
      143        PCG       F         0.14E-01      0.0000677158       10.44
      144        PCG       F         0.13E-01      0.0000583871       10.51
      145        PCG       F         0.13E-01      0.0000644472       10.58
      146        PCG       F         0.12E-01      0.0000639965       10.65
      147        PCG       F         0.14E-01      0.0000603939       10.73
      148        PCG       F         0.17E-01      0.0000740718       10.80
      149        PCG       F         0.15E-01      0.0000630388       10.87
      150        PCG       F         0.16E-01      0.0000626989       10.94
      151        PCG       T         0.14E-01      0.0000574137       11.07
      152        PCG       F         0.14E-01      0.0000563058       11.14
      153        PCG       F         0.15E-01      0.0000599973       11.22
      154        PCG       F         0.14E-01      0.0000665742       11.29
      155        PCG       F         0.11E-01      0.0000643316       11.36
      156        PCG       F         0.12E-01      0.0000535540       11.43
      157        PCG       F         0.15E-01      0.0000516562       11.50
      158        PCG       F         0.16E-01      0.0000479835       11.57
      159        PCG       F         0.14E-01      0.0000467994       11.64
      160        PCG       F         0.13E-01      0.0000420801       11.72
      161        PCG       F         0.15E-01      0.0000415218       11.79
      162        PCG       F         0.13E-01      0.0000461794       11.86
      163        PCG       F         0.11E-01      0.0000403358       11.93
      164        PCG       F         0.13E-01      0.0000325071       12.00
      165        PCG       F         0.15E-01      0.0000349479       12.07
      166        PCG       F         0.16E-01      0.0000405294       12.14
      167        PCG       F         0.13E-01      0.0000389232       12.21
      168        PCG       F         0.14E-01      0.0000417022       12.29
      169        PCG       F         0.11E-01      0.0000361511       12.36
      170        PCG       F         0.11E-01      0.0000321484       12.43
      171        PCG       F         0.15E-01      0.0000336933       12.50
      172        PCG       F         0.15E-01      0.0000354457       12.57
      173        PCG       F         0.15E-01      0.0000351433       12.64
      174        PCG       F         0.13E-01      0.0000346925       12.71
      175        PCG       F         0.14E-01      0.0000289386       12.78
      176        PCG       F         0.17E-01      0.0000339250       12.85
      177        PCG       F         0.14E-01      0.0000287684       12.93
      178        PCG       F         0.16E-01      0.0000381029       13.00
      179        PCG       F         0.12E-01      0.0000359000       13.07
      180        PCG       F         0.11E-01      0.0000278000       13.14
      181        PCG       F         0.15E-01      0.0000251266       13.21
      182        PCG       F         0.17E-01      0.0000286512       13.28
      183        PCG       F         0.16E-01      0.0000339964       13.35
      184        PCG       F         0.14E-01      0.0000269672       13.43
      185        PCG       F         0.13E-01      0.0000206454       13.50
      186        PCG       F         0.16E-01      0.0000231786       13.57
      187        PCG       F         0.13E-01      0.0000259315       13.64
      188        PCG       F         0.16E-01      0.0000323966       13.71
      189        PCG       F         0.12E-01      0.0000319085       13.79
      190        PCG       F         0.13E-01      0.0000229186       13.87
      191        PCG       F         0.14E-01      0.0000216444       13.95
      192        PCG       F         0.13E-01      0.0000216451       14.02
      193        PCG       F         0.14E-01      0.0000209320       14.09
      194        PCG       F         0.16E-01      0.0000211526       14.16
      195        PCG       F         0.13E-01      0.0000153048       14.24
      196        PCG       F         0.13E-01      0.0000125228       14.32
      197        PCG       F         0.13E-01      0.0000114580       14.39
      198        PCG       F         0.16E-01      0.0000109217       14.46
      199        PCG       F         0.17E-01      0.0000112823       14.53
      200        PCG       F         0.14E-01      0.0000108406       14.60
  The linear solver didn't converge! Maximum number of iterations reached.
 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_p.lr>
         Response to the perturbation operator P_z

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1117814956        0.17
        2        PCG       F         0.20E-01      0.1682839733        0.24
        3        PCG       F         0.18E-01      0.2199603996        0.31
        4        PCG       F         0.16E-01      0.2788322210        0.39
        5        PCG       F         0.11E-01      0.1714352049        0.46
        6        PCG       F         0.92E-02      0.0906404016        0.53
        7        PCG       F         0.10E-01      0.0647951252        0.60
        8        PCG       F         0.14E-01      0.0708516772        0.67
        9        PCG       F         0.16E-01      0.0889440152        0.74
       10        PCG       F         0.15E-01      0.0779459532        0.81
       11        PCG       F         0.12E-01      0.0590241083        0.88
       12        PCG       F         0.12E-01      0.0491614153        0.96
       13        PCG       F         0.12E-01      0.0470090952        1.03
       14        PCG       F         0.16E-01      0.0602923497        1.10
       15        PCG       F         0.13E-01      0.0568475207        1.17
       16        PCG       F         0.15E-01      0.0405268970        1.24
       17        PCG       F         0.11E-01      0.0238820906        1.31
       18        PCG       F         0.15E-01      0.0218532090        1.39
       19        PCG       F         0.13E-01      0.0213888348        1.46
       20        PCG       F         0.13E-01      0.0223244939        1.53
       21        PCG       F         0.11E-01      0.0143051086        1.60
       22        PCG       F         0.10E-01      0.0091177686        1.67
       23        PCG       F         0.13E-01      0.0071440004        1.74
       24        PCG       F         0.14E-01      0.0056301170        1.81
       25        PCG       F         0.15E-01      0.0059577305        1.88
       26        PCG       F         0.12E-01      0.0036240516        1.95
       27        PCG       F         0.11E-01      0.0029836573        2.03
       28        PCG       F         0.11E-01      0.0021060018        2.10
       29        PCG       F         0.12E-01      0.0016489105        2.17
       30        PCG       F         0.15E-01      0.0016682207        2.24
       31        PCG       F         0.13E-01      0.0013711995        2.32
       32        PCG       F         0.12E-01      0.0008761633        2.39
       33        PCG       F         0.16E-01      0.0008784873        2.46
       34        PCG       F         0.13E-01      0.0006796750        2.53
       35        PCG       F         0.15E-01      0.0006076533        2.60
       36        PCG       F         0.13E-01      0.0005370146        2.67
       37        PCG       F         0.14E-01      0.0004131079        2.74
       38        PCG       F         0.13E-01      0.0003676414        2.81
       39        PCG       F         0.13E-01      0.0002841264        2.89
       40        PCG       F         0.16E-01      0.0003211190        2.96
       41        PCG       F         0.15E-01      0.0002897653        3.03
       42        PCG       F         0.14E-01      0.0002914173        3.10
       43        PCG       F         0.14E-01      0.0002252247        3.17
       44        PCG       F         0.13E-01      0.0002029330        3.24
       45        PCG       F         0.16E-01      0.0002302020        3.31
       46        PCG       F         0.15E-01      0.0001856183        3.38
       47        PCG       F         0.15E-01      0.0001674932        3.46
       48        PCG       F         0.14E-01      0.0001392920        3.53
       49        PCG       F         0.15E-01      0.0001493912        3.60
       50        PCG       F         0.15E-01      0.0001567612        3.67
       51        PCG       T         0.15E-01      0.0001491829        3.80
       52        PCG       F         0.14E-01      0.0001332518        3.87
       53        PCG       F         0.15E-01      0.0001472040        3.94
       54        PCG       F         0.15E-01      0.0001655695        4.01
       55        PCG       F         0.14E-01      0.0001963131        4.08
       56        PCG       F         0.13E-01      0.0002109457        4.15
       57        PCG       F         0.13E-01      0.0002097113        4.23
       58        PCG       F         0.14E-01      0.0002139581        4.30
       59        PCG       F         0.17E-01      0.0002323689        4.37
       60        PCG       F         0.17E-01      0.0002935137        4.44
       61        PCG       F         0.16E-01      0.0002920316        4.51
       62        PCG       F         0.16E-01      0.0003512383        4.58
       63        PCG       F         0.15E-01      0.0003963922        4.65
       64        PCG       F         0.12E-01      0.0004349088        4.72
       65        PCG       F         0.14E-01      0.0004713057        4.79
       66        PCG       F         0.11E-01      0.0004306360        4.87
       67        PCG       F         0.15E-01      0.0003844012        4.94
       68        PCG       F         0.16E-01      0.0003506346        5.01
       69        PCG       F         0.17E-01      0.0003904241        5.08
       70        PCG       F         0.15E-01      0.0004787051        5.15
       71        PCG       F         0.12E-01      0.0005006837        5.22
       72        PCG       F         0.13E-01      0.0004651807        5.29
       73        PCG       F         0.14E-01      0.0005396271        5.36
       74        PCG       F         0.13E-01      0.0005102089        5.44
       75        PCG       F         0.16E-01      0.0005641088        5.51
       76        PCG       F         0.14E-01      0.0006249546        5.58
       77        PCG       F         0.14E-01      0.0006532866        5.65
       78        PCG       F         0.11E-01      0.0006125445        5.72
       79        PCG       F         0.15E-01      0.0006299789        5.80
       80        PCG       F         0.13E-01      0.0005816748        5.87
       81        PCG       F         0.15E-01      0.0005432551        5.94
       82        PCG       F         0.15E-01      0.0004783275        6.01
       83        PCG       F         0.15E-01      0.0004369390        6.08
       84        PCG       F         0.13E-01      0.0003929192        6.16
       85        PCG       F         0.12E-01      0.0003829781        6.23
       86        PCG       F         0.11E-01      0.0003129928        6.30
       87        PCG       F         0.14E-01      0.0002769736        6.37
       88        PCG       F         0.14E-01      0.0002740949        6.44
       89        PCG       F         0.12E-01      0.0002318207        6.51
       90        PCG       F         0.12E-01      0.0002141910        6.58
       91        PCG       F         0.15E-01      0.0002152912        6.65
       92        PCG       F         0.13E-01      0.0001976458        6.73
       93        PCG       F         0.13E-01      0.0002036728        6.80
       94        PCG       F         0.13E-01      0.0002054353        6.87
       95        PCG       F         0.14E-01      0.0002258510        6.94
       96        PCG       F         0.16E-01      0.0002587579        7.01
       97        PCG       F         0.14E-01      0.0002507638        7.08
       98        PCG       F         0.14E-01      0.0002420679        7.15
       99        PCG       F         0.14E-01      0.0002646858        7.22
      100        PCG       F         0.14E-01      0.0003284367        7.30
      101        PCG       T         0.11E-01      0.0002732952        7.42
      102        PCG       F         0.14E-01      0.0002376879        7.50
      103        PCG       F         0.13E-01      0.0001815454        7.57
      104        PCG       F         0.13E-01      0.0001837828        7.64
      105        PCG       F         0.14E-01      0.0001711421        7.71
      106        PCG       F         0.14E-01      0.0001901130        7.78
      107        PCG       F         0.12E-01      0.0001843444        7.85
      108        PCG       F         0.13E-01      0.0001598182        7.92
      109        PCG       F         0.13E-01      0.0001330546        7.99
      110        PCG       F         0.13E-01      0.0001084495        8.07
      111        PCG       F         0.15E-01      0.0001225143        8.14
      112        PCG       F         0.16E-01      0.0001262740        8.21
      113        PCG       F         0.14E-01      0.0001270634        8.28
      114        PCG       F         0.13E-01      0.0001047708        8.35
      115        PCG       F         0.14E-01      0.0001007802        8.42
      116        PCG       F         0.16E-01      0.0001240417        8.49
      117        PCG       F         0.14E-01      0.0001271808        8.56
      118        PCG       F         0.13E-01      0.0001197192        8.64
      119        PCG       F         0.11E-01      0.0000879221        8.71
      120        PCG       F         0.13E-01      0.0000731209        8.78
      121        PCG       F         0.16E-01      0.0000828816        8.85
      122        PCG       F         0.14E-01      0.0000687833        8.92
      123        PCG       F         0.15E-01      0.0000670708        8.99
      124        PCG       F         0.14E-01      0.0000548133        9.06
      125        PCG       F         0.15E-01      0.0000484371        9.14
      126        PCG       F         0.14E-01      0.0000524819        9.21
      127        PCG       F         0.12E-01      0.0000542254        9.28
      128        PCG       F         0.14E-01      0.0000539578        9.35
      129        PCG       F         0.13E-01      0.0000457177        9.42
      130        PCG       F         0.13E-01      0.0000441423        9.49
      131        PCG       F         0.14E-01      0.0000448042        9.56
      132        PCG       F         0.20E-01      0.0000560973        9.63
      133        PCG       F         0.15E-01      0.0000536919        9.71
      134        PCG       F         0.14E-01      0.0000500399        9.78
      135        PCG       F         0.14E-01      0.0000482042        9.85
      136        PCG       F         0.18E-01      0.0000648938        9.92
      137        PCG       F         0.15E-01      0.0000718412        9.99
      138        PCG       F         0.15E-01      0.0000625853       10.06
      139        PCG       F         0.15E-01      0.0000678069       10.13
      140        PCG       F         0.12E-01      0.0000623693       10.21
      141        PCG       F         0.13E-01      0.0000632393       10.28
      142        PCG       F         0.15E-01      0.0000681676       10.35
      143        PCG       F         0.14E-01      0.0000661348       10.42
      144        PCG       F         0.13E-01      0.0000548732       10.49
      145        PCG       F         0.15E-01      0.0000585384       10.57
      146        PCG       F         0.14E-01      0.0000700070       10.64
      147        PCG       F         0.11E-01      0.0000668567       10.71
      148        PCG       F         0.15E-01      0.0000765399       10.79
      149        PCG       F         0.15E-01      0.0000633431       10.87
      150        PCG       F         0.16E-01      0.0000626640       10.94
      151        PCG       T         0.14E-01      0.0000571696       11.07
      152        PCG       F         0.14E-01      0.0000555582       11.14
      153        PCG       F         0.15E-01      0.0000572927       11.21
      154        PCG       F         0.16E-01      0.0000583720       11.28
      155        PCG       F         0.15E-01      0.0000611752       11.35
      156        PCG       F         0.12E-01      0.0000596884       11.42
      157        PCG       F         0.12E-01      0.0000559898       11.50
      158        PCG       F         0.14E-01      0.0000486104       11.57
      159        PCG       F         0.14E-01      0.0000466882       11.64
      160        PCG       F         0.13E-01      0.0000416066       11.71
      161        PCG       F         0.15E-01      0.0000387749       11.78
      162        PCG       F         0.16E-01      0.0000382543       11.85
      163        PCG       F         0.14E-01      0.0000405394       11.92
      164        PCG       F         0.11E-01      0.0000364252       11.99
      165        PCG       F         0.12E-01      0.0000379291       12.06
      166        PCG       F         0.15E-01      0.0000409265       12.14
      167        PCG       F         0.13E-01      0.0000378913       12.21
      168        PCG       F         0.15E-01      0.0000376046       12.28
      169        PCG       F         0.14E-01      0.0000313207       12.35
      170        PCG       F         0.14E-01      0.0000343218       12.42
      171        PCG       F         0.13E-01      0.0000365130       12.49
      172        PCG       F         0.13E-01      0.0000385155       12.56
      173        PCG       F         0.13E-01      0.0000363493       12.63
      174        PCG       F         0.12E-01      0.0000356684       12.71
      175        PCG       F         0.13E-01      0.0000291062       12.78
      176        PCG       F         0.17E-01      0.0000337736       12.85
      177        PCG       F         0.15E-01      0.0000279201       12.92
      178        PCG       F         0.18E-01      0.0000344746       12.99
      179        PCG       F         0.15E-01      0.0000300473       13.06
      180        PCG       F         0.12E-01      0.0000316213       13.13
      181        PCG       F         0.11E-01      0.0000277665       13.20
      182        PCG       F         0.14E-01      0.0000294775       13.28
      183        PCG       F         0.16E-01      0.0000342675       13.35
      184        PCG       F         0.14E-01      0.0000269398       13.42
      185        PCG       F         0.13E-01      0.0000204584       13.49
      186        PCG       F         0.16E-01      0.0000224993       13.56
      187        PCG       F         0.14E-01      0.0000254076       13.63
      188        PCG       F         0.17E-01      0.0000299591       13.71
      189        PCG       F         0.14E-01      0.0000324891       13.78
      190        PCG       F         0.11E-01      0.0000238060       13.85
      191        PCG       F         0.13E-01      0.0000220351       13.92
      192        PCG       F         0.13E-01      0.0000222727       13.99
      193        PCG       F         0.13E-01      0.0000212377       14.06
      194        PCG       F         0.16E-01      0.0000212126       14.13
      195        PCG       F         0.13E-01      0.0000153129       14.21
      196        PCG       F         0.13E-01      0.0000125229       14.28
      197        PCG       F         0.13E-01      0.0000114551       14.35
      198        PCG       F         0.17E-01      0.0000108868       14.42
      199        PCG       F         0.18E-01      0.0000110282       14.49
      200        PCG       F         0.15E-01      0.0000101565       14.56
  The linear solver didn't converge! Maximum number of iterations reached.
 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_p.lr>
         Response to the perturbation operator L_x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2137933472        0.17
        2        PCG       F         0.13E+01      0.1769257513        0.24
        3        PCG       F         0.52E-01      0.8746704741        0.31
        4        PCG       F         0.12E-01      0.2452097293        0.38
        5        PCG       F         0.88E-02      0.1102186192        0.46
        6        PCG       F         0.15E-01      0.1440273701        0.53
        7        PCG       F         0.18E-01      0.2722656679        0.60
        8        PCG       F         0.15E-01      0.3567154856        0.67
        9        PCG       F         0.13E-01      0.3076854538        0.75
       10        PCG       F         0.11E-01      0.2216150582        0.82
       11        PCG       F         0.14E-01      0.2205933073        0.89
       12        PCG       F         0.17E-01      0.3519756207        0.96
       13        PCG       F         0.16E-01      0.5376523634        1.04
       14        PCG       F         0.12E-01      0.4386531850        1.11
       15        PCG       F         0.13E-01      0.3558390095        1.18
       16        PCG       F         0.11E-01      0.2444870926        1.25
       17        PCG       F         0.17E-01      0.3020704770        1.32
       18        PCG       F         0.14E-01      0.2868831866        1.39
       19        PCG       F         0.16E-01      0.2491480141        1.46
       20        PCG       F         0.11E-01      0.1238433989        1.54
       21        PCG       F         0.11E-01      0.0904411232        1.61
       22        PCG       F         0.12E-01      0.0780658113        1.68
       23        PCG       F         0.13E-01      0.0889729689        1.75
       24        PCG       F         0.12E-01      0.0712693450        1.82
       25        PCG       F         0.12E-01      0.0492325021        1.89
       26        PCG       F         0.11E-01      0.0356703836        1.96
       27        PCG       F         0.15E-01      0.0346570820        2.03
       28        PCG       F         0.15E-01      0.0436431653        2.11
       29        PCG       F         0.13E-01      0.0502297072        2.18
       30        PCG       F         0.14E-01      0.0507488820        2.25
       31        PCG       F         0.13E-01      0.0476980465        2.32
       32        PCG       F         0.12E-01      0.0477588703        2.39
       33        PCG       F         0.16E-01      0.0423731769        2.46
       34        PCG       F         0.21E-01      0.0723651966        2.53
       35        PCG       F         0.17E-01      0.0744104479        2.60
       36        PCG       F         0.15E-01      0.0655583399        2.68
       37        PCG       F         0.13E-01      0.0508067898        2.75
       38        PCG       F         0.15E-01      0.0442892282        2.82
       39        PCG       F         0.14E-01      0.0440332309        2.89
       40        PCG       F         0.16E-01      0.0435686572        2.96
       41        PCG       F         0.14E-01      0.0313388592        3.03
       42        PCG       F         0.13E-01      0.0254067719        3.10
       43        PCG       F         0.12E-01      0.0187398876        3.18
       44        PCG       F         0.16E-01      0.0196270186        3.25
       45        PCG       F         0.15E-01      0.0195088194        3.32
       46        PCG       F         0.14E-01      0.0180914960        3.39
       47        PCG       F         0.13E-01      0.0150338328        3.46
       48        PCG       F         0.12E-01      0.0125587732        3.53
       49        PCG       F         0.13E-01      0.0150840109        3.60
       50        PCG       F         0.13E-01      0.0160110689        3.67
       51        PCG       T         0.14E-01      0.0142754299        3.80
       52        PCG       F         0.15E-01      0.0128747826        3.87
       53        PCG       F         0.14E-01      0.0134724801        3.94
       54        PCG       F         0.13E-01      0.0126638166        4.02
       55        PCG       F         0.16E-01      0.0163524872        4.09
       56        PCG       F         0.11E-01      0.0131620176        4.16
       57        PCG       F         0.11E-01      0.0105836055        4.23
       58        PCG       F         0.14E-01      0.0102342606        4.30
       59        PCG       F         0.12E-01      0.0085239739        4.37
       60        PCG       F         0.16E-01      0.0089966049        4.44
       61        PCG       F         0.13E-01      0.0060808821        4.51
       62        PCG       F         0.15E-01      0.0055358041        4.58
       63        PCG       F         0.16E-01      0.0057429722        4.66
       64        PCG       F         0.14E-01      0.0056455709        4.73
       65        PCG       F         0.13E-01      0.0058766438        4.80
       66        PCG       F         0.11E-01      0.0050092385        4.87
       67        PCG       F         0.13E-01      0.0048512967        4.94
       68        PCG       F         0.15E-01      0.0046901138        5.01
       69        PCG       F         0.14E-01      0.0047648499        5.08
       70        PCG       F         0.15E-01      0.0057367010        5.15
       71        PCG       F         0.14E-01      0.0064055625        5.23
       72        PCG       F         0.12E-01      0.0062077105        5.30
       73        PCG       F         0.13E-01      0.0045735974        5.37
       74        PCG       F         0.13E-01      0.0036711679        5.44
       75        PCG       F         0.16E-01      0.0044227750        5.51
       76        PCG       F         0.15E-01      0.0047638525        5.59
       77        PCG       F         0.15E-01      0.0037692128        5.66
       78        PCG       F         0.13E-01      0.0035460484        5.74
       79        PCG       F         0.13E-01      0.0025564078        5.81
       80        PCG       F         0.14E-01      0.0030092846        5.88
       81        PCG       F         0.13E-01      0.0026896228        5.95
       82        PCG       F         0.13E-01      0.0024888329        6.02
       83        PCG       F         0.12E-01      0.0023793567        6.09
       84        PCG       F         0.12E-01      0.0020786099        6.16
       85        PCG       F         0.14E-01      0.0023197852        6.24
       86        PCG       F         0.14E-01      0.0021436404        6.31
       87        PCG       F         0.13E-01      0.0023136522        6.38
       88        PCG       F         0.14E-01      0.0023893713        6.45
       89        PCG       F         0.13E-01      0.0026319347        6.52
       90        PCG       F         0.14E-01      0.0030702263        6.59
       91        PCG       F         0.14E-01      0.0026995332        6.66
       92        PCG       F         0.15E-01      0.0025555884        6.74
       93        PCG       F         0.17E-01      0.0023358379        6.81
       94        PCG       F         0.13E-01      0.0019939269        6.88
       95        PCG       F         0.13E-01      0.0019970818        6.95
       96        PCG       F         0.12E-01      0.0020856773        7.02
       97        PCG       F         0.14E-01      0.0021387471        7.09
       98        PCG       F         0.15E-01      0.0022001084        7.16
       99        PCG       F         0.14E-01      0.0019384244        7.23
      100        PCG       F         0.12E-01      0.0019297340        7.31
      101        PCG       T         0.14E-01      0.0019181818        7.43
      102        PCG       F         0.13E-01      0.0020673180        7.51
      103        PCG       F         0.12E-01      0.0018797200        7.58
      104        PCG       F         0.13E-01      0.0018716979        7.65
      105        PCG       F         0.14E-01      0.0018092220        7.72
      106        PCG       F         0.14E-01      0.0022569519        7.79
      107        PCG       F         0.14E-01      0.0018779654        7.86
      108        PCG       F         0.17E-01      0.0024475405        7.93
      109        PCG       F         0.14E-01      0.0023887219        8.00
      110        PCG       F         0.15E-01      0.0023093433        8.08
      111        PCG       F         0.15E-01      0.0022247288        8.15
      112        PCG       F         0.15E-01      0.0023059124        8.22
      113        PCG       F         0.14E-01      0.0021182598        8.29
      114        PCG       F         0.12E-01      0.0019308853        8.36
      115        PCG       F         0.12E-01      0.0018045513        8.43
      116        PCG       F         0.17E-01      0.0019882703        8.51
      117        PCG       F         0.15E-01      0.0017888883        8.58
      118        PCG       F         0.14E-01      0.0015227789        8.65
      119        PCG       F         0.13E-01      0.0012088949        8.72
      120        PCG       F         0.14E-01      0.0011306854        8.79
      121        PCG       F         0.19E-01      0.0014499926        8.86
      122        PCG       F         0.15E-01      0.0015053599        8.94
      123        PCG       F         0.13E-01      0.0011964341        9.01
      124        PCG       F         0.10E-01      0.0009485417        9.08
      125        PCG       F         0.14E-01      0.0009741489        9.15
      126        PCG       F         0.14E-01      0.0010073489        9.22
      127        PCG       F         0.16E-01      0.0010831714        9.29
      128        PCG       F         0.14E-01      0.0008797969        9.36
      129        PCG       F         0.14E-01      0.0008327175        9.43
      130        PCG       F         0.13E-01      0.0006698017        9.51
      131        PCG       F         0.14E-01      0.0006403352        9.58
      132        PCG       F         0.17E-01      0.0006747447        9.65
      133        PCG       F         0.15E-01      0.0006432722        9.72
      134        PCG       F         0.14E-01      0.0005811975        9.79
      135        PCG       F         0.12E-01      0.0005659716        9.86
      136        PCG       F         0.12E-01      0.0005557735        9.93
      137        PCG       F         0.13E-01      0.0005217532       10.00
      138        PCG       F         0.14E-01      0.0004740297       10.08
      139        PCG       F         0.14E-01      0.0004323583       10.15
      140        PCG       F         0.12E-01      0.0003587548       10.22
      141        PCG       F         0.13E-01      0.0003979861       10.29
      142        PCG       F         0.12E-01      0.0003801205       10.36
      143        PCG       F         0.16E-01      0.0003797472       10.43
      144        PCG       F         0.15E-01      0.0003354375       10.50
      145        PCG       F         0.13E-01      0.0002736088       10.57
      146        PCG       F         0.14E-01      0.0002893206       10.65
      147        PCG       F         0.16E-01      0.0003090547       10.72
      148        PCG       F         0.15E-01      0.0002787938       10.79
      149        PCG       F         0.14E-01      0.0002300950       10.86
      150        PCG       F         0.11E-01      0.0002037414       10.93
      151        PCG       T         0.11E-01      0.0001775263       11.06
      152        PCG       F         0.13E-01      0.0001526539       11.13
      153        PCG       F         0.13E-01      0.0001491068       11.20
      154        PCG       F         0.13E-01      0.0001198708       11.27
      155        PCG       F         0.15E-01      0.0001066214       11.34
      156        PCG       F         0.14E-01      0.0000764065       11.42
      157        PCG       F         0.15E-01      0.0000735258       11.49
      158        PCG       F         0.15E-01      0.0000742432       11.56
      159        PCG       F         0.14E-01      0.0000773142       11.63
      160        PCG       F         0.10E-01      0.0000598707       11.70
      161        PCG       F         0.11E-01      0.0000459511       11.77
      162        PCG       F         0.13E-01      0.0000426356       11.84
      163        PCG       F         0.16E-01      0.0000522201       11.91
      164        PCG       F         0.18E-01      0.0000482795       11.99
      165        PCG       F         0.16E-01      0.0000386078       12.06
      166        PCG       F         0.15E-01      0.0000353740       12.13
      167        PCG       F         0.16E-01      0.0000382481       12.20
      168        PCG       F         0.13E-01      0.0000448617       12.27
      169        PCG       F         0.12E-01      0.0000378947       12.34
      170        PCG       F         0.12E-01      0.0000312726       12.41
      171        PCG       F         0.98E-02      0.0000203462       12.48
      172        PCG       F         0.14E-01      0.0000187997       12.56
      173        PCG       F         0.14E-01      0.0000158502       12.63
      174        PCG       F         0.14E-01      0.0000163630       12.70
      175        PCG       F         0.13E-01      0.0000144922       12.77
      176        PCG       F         0.11E-01      0.0000114995       12.84
      177        PCG       F         0.12E-01      0.0000095129       12.91
      178        PCG       F         0.11E-01      0.0000083842       12.98
      179        PCG       F         0.15E-01      0.0000093326       13.05
      180        PCG       F         0.17E-01      0.0000120648       13.12
      181        PCG       F         0.13E-01      0.0000121699       13.20
      182        PCG       F         0.11E-01      0.0000087448       13.27
      183        PCG       F         0.13E-01      0.0000082332       13.34
      184        PCG       F         0.14E-01      0.0000080411       13.41
      185        PCG       F         0.15E-01      0.0000085876       13.48
      186        PCG       F         0.14E-01      0.0000077219       13.55
      187        PCG       F         0.14E-01      0.0000068738       13.62
      188        PCG       F         0.18E-01      0.0000077358       13.70
      189        PCG       F         0.16E-01      0.0000079796       13.77
      190        PCG       F         0.13E-01      0.0000076428       13.85
      191        PCG       F         0.14E-01      0.0000050647       13.92
      192        PCG       F         0.14E-01      0.0000036741       13.99
      193        PCG       F         0.18E-01      0.0000043539       14.06
      194        PCG       F         0.15E-01      0.0000038113       14.13
      195        PCG       F         0.14E-01      0.0000039906       14.20
      196        PCG       F         0.12E-01      0.0000031141       14.27
      197        PCG       F         0.11E-01      0.0000025029       14.34
      198        PCG       F         0.14E-01      0.0000024967       14.42
      199        PCG       F         0.14E-01      0.0000023754       14.49
      200        PCG       F         0.15E-01      0.0000026748       14.56
  The linear solver didn't converge! Maximum number of iterations reached.
 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_rxp.lr>
         Response to the perturbation operator L_y

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2137933491        0.17
        2        PCG       F         0.13E+01      0.1769256117        0.24
        3        PCG       F         0.52E-01      0.8746719789        0.31
        4        PCG       F         0.12E-01      0.2452078842        0.39
        5        PCG       F         0.88E-02      0.1102183803        0.46
        6        PCG       F         0.15E-01      0.1440276729        0.53
        7        PCG       F         0.18E-01      0.2722677903        0.60
        8        PCG       F         0.15E-01      0.3567162521        0.67
        9        PCG       F         0.13E-01      0.3076834186        0.74
       10        PCG       F         0.11E-01      0.2216139919        0.81
       11        PCG       F         0.14E-01      0.2205937780        0.88
       12        PCG       F         0.17E-01      0.3519783887        0.96
       13        PCG       F         0.16E-01      0.5376540946        1.03
       14        PCG       F         0.12E-01      0.4386522240        1.10
       15        PCG       F         0.13E-01      0.3558369783        1.17
       16        PCG       F         0.11E-01      0.2444871254        1.24
       17        PCG       F         0.17E-01      0.3020716256        1.31
       18        PCG       F         0.14E-01      0.2868831336        1.38
       19        PCG       F         0.16E-01      0.2491461264        1.45
       20        PCG       F         0.11E-01      0.1238427352        1.53
       21        PCG       F         0.11E-01      0.0904408630        1.60
       22        PCG       F         0.12E-01      0.0780658423        1.67
       23        PCG       F         0.13E-01      0.0889732286        1.74
       24        PCG       F         0.12E-01      0.0712692219        1.81
       25        PCG       F         0.12E-01      0.0492322290        1.88
       26        PCG       F         0.11E-01      0.0356701670        1.95
       27        PCG       F         0.15E-01      0.0346571424        2.02
       28        PCG       F         0.15E-01      0.0436434559        2.10
       29        PCG       F         0.13E-01      0.0502299680        2.17
       30        PCG       F         0.14E-01      0.0507486350        2.24
       31        PCG       F         0.13E-01      0.0476978223        2.31
       32        PCG       F         0.12E-01      0.0477590453        2.38
       33        PCG       F         0.16E-01      0.0423733631        2.45
       34        PCG       F         0.21E-01      0.0723653641        2.52
       35        PCG       F         0.17E-01      0.0744104407        2.59
       36        PCG       F         0.15E-01      0.0655579620        2.67
       37        PCG       F         0.13E-01      0.0508064971        2.74
       38        PCG       F         0.15E-01      0.0442892713        2.81
       39        PCG       F         0.14E-01      0.0440333871        2.88
       40        PCG       F         0.16E-01      0.0435686366        2.95
       41        PCG       F         0.14E-01      0.0313388353        3.02
       42        PCG       F         0.13E-01      0.0254072015        3.09
       43        PCG       F         0.12E-01      0.0187411092        3.16
       44        PCG       F         0.16E-01      0.0196336358        3.23
       45        PCG       F         0.15E-01      0.0195351341        3.31
       46        PCG       F         0.14E-01      0.0181865378        3.38
       47        PCG       F         0.12E-01      0.0152143520        3.45
       48        PCG       F         0.12E-01      0.0127281854        3.52
       49        PCG       F         0.13E-01      0.0149051593        3.59
       50        PCG       F         0.13E-01      0.0157780500        3.66
       51        PCG       T         0.14E-01      0.0142028613        3.79
       52        PCG       F         0.15E-01      0.0128149824        3.86
       53        PCG       F         0.14E-01      0.0132971708        3.93
       54        PCG       F         0.13E-01      0.0123293857        4.01
       55        PCG       F         0.17E-01      0.0150110181        4.08
       56        PCG       F         0.12E-01      0.0125083073        4.15
       57        PCG       F         0.11E-01      0.0111660495        4.22
       58        PCG       F         0.13E-01      0.0104289669        4.29
       59        PCG       F         0.11E-01      0.0088534521        4.36
       60        PCG       F         0.15E-01      0.0090896682        4.43
       61        PCG       F         0.13E-01      0.0060876505        4.50
       62        PCG       F         0.15E-01      0.0055099689        4.57
       63        PCG       F         0.16E-01      0.0056187425        4.65
       64        PCG       F         0.15E-01      0.0053278459        4.72
       65        PCG       F         0.15E-01      0.0051933626        4.79
       66        PCG       F         0.13E-01      0.0050446366        4.86
       67        PCG       F         0.13E-01      0.0053572271        4.93
       68        PCG       F         0.13E-01      0.0048655020        5.00
       69        PCG       F         0.13E-01      0.0048260325        5.07
       70        PCG       F         0.15E-01      0.0055535203        5.15
       71        PCG       F         0.16E-01      0.0058267479        5.22
       72        PCG       F         0.14E-01      0.0063115831        5.29
       73        PCG       F         0.11E-01      0.0046663632        5.36
       74        PCG       F         0.12E-01      0.0038512815        5.43
       75        PCG       F         0.15E-01      0.0046127273        5.50
       76        PCG       F         0.14E-01      0.0048849511        5.57
       77        PCG       F         0.14E-01      0.0039577928        5.64
       78        PCG       F         0.12E-01      0.0035666981        5.72
       79        PCG       F         0.13E-01      0.0025872880        5.79
       80        PCG       F         0.14E-01      0.0028952095        5.86
       81        PCG       F         0.14E-01      0.0026329835        5.93
       82        PCG       F         0.14E-01      0.0025275543        6.00
       83        PCG       F         0.12E-01      0.0024375126        6.07
       84        PCG       F         0.11E-01      0.0020618571        6.14
       85        PCG       F         0.15E-01      0.0022899404        6.21
       86        PCG       F         0.14E-01      0.0021286512        6.28
       87        PCG       F         0.14E-01      0.0022947740        6.36
       88        PCG       F         0.14E-01      0.0023904988        6.43
       89        PCG       F         0.13E-01      0.0026268402        6.50
       90        PCG       F         0.14E-01      0.0030439514        6.57
       91        PCG       F         0.14E-01      0.0026897572        6.64
       92        PCG       F         0.15E-01      0.0025576721        6.71
       93        PCG       F         0.17E-01      0.0023450176        6.78
       94        PCG       F         0.13E-01      0.0019896206        6.85
       95        PCG       F         0.13E-01      0.0019494143        6.93
       96        PCG       F         0.13E-01      0.0020677151        7.00
       97        PCG       F         0.14E-01      0.0021911545        7.07
       98        PCG       F         0.14E-01      0.0023336758        7.14
       99        PCG       F         0.12E-01      0.0020749892        7.21
      100        PCG       F         0.11E-01      0.0018159310        7.28
      101        PCG       T         0.16E-01      0.0018322328        7.41
      102        PCG       F         0.15E-01      0.0019568692        7.48
      103        PCG       F         0.13E-01      0.0018609356        7.55
      104        PCG       F         0.13E-01      0.0019300086        7.62
      105        PCG       F         0.13E-01      0.0018646798        7.69
      106        PCG       F         0.14E-01      0.0022850797        7.77
      107        PCG       F         0.14E-01      0.0018776366        7.84
      108        PCG       F         0.17E-01      0.0024456187        7.91
      109        PCG       F         0.14E-01      0.0023833389        7.98
      110        PCG       F         0.15E-01      0.0023185869        8.05
      111        PCG       F         0.15E-01      0.0022698485        8.12
      112        PCG       F         0.14E-01      0.0024091504        8.19
      113        PCG       F         0.13E-01      0.0022451138        8.26
      114        PCG       F         0.11E-01      0.0018457578        8.34
      115        PCG       F         0.13E-01      0.0017192177        8.41
      116        PCG       F         0.18E-01      0.0019701294        8.48
      117        PCG       F         0.15E-01      0.0017848889        8.55
      118        PCG       F         0.14E-01      0.0015222601        8.62
      119        PCG       F         0.13E-01      0.0012092612        8.69
      120        PCG       F         0.14E-01      0.0011322739        8.76
      121        PCG       F         0.19E-01      0.0014632818        8.83
      122        PCG       F         0.15E-01      0.0015464709        8.90
      123        PCG       F         0.12E-01      0.0012537236        8.98
      124        PCG       F         0.10E-01      0.0009219301        9.05
      125        PCG       F         0.14E-01      0.0009571421        9.12
      126        PCG       F         0.14E-01      0.0009962554        9.19
      127        PCG       F         0.16E-01      0.0010796672        9.26
      128        PCG       F         0.14E-01      0.0008792237        9.33
      129        PCG       F         0.14E-01      0.0008325900        9.40
      130        PCG       F         0.13E-01      0.0006698407        9.47
      131        PCG       F         0.14E-01      0.0006404701        9.54
      132        PCG       F         0.17E-01      0.0006756086        9.62
      133        PCG       F         0.15E-01      0.0006465481        9.69
      134        PCG       F         0.13E-01      0.0005862073        9.76
      135        PCG       F         0.12E-01      0.0005637264        9.83
      136        PCG       F         0.12E-01      0.0005480929        9.90
      137        PCG       F         0.13E-01      0.0005173530        9.98
      138        PCG       F         0.15E-01      0.0004675342       10.05
      139        PCG       F         0.14E-01      0.0004166183       10.12
      140        PCG       F         0.13E-01      0.0003392910       10.19
      141        PCG       F         0.14E-01      0.0003975950       10.26
      142        PCG       F         0.11E-01      0.0004162342       10.33
      143        PCG       F         0.14E-01      0.0003881228       10.40
      144        PCG       F         0.15E-01      0.0003366048       10.48
      145        PCG       F         0.13E-01      0.0002737996       10.55
      146        PCG       F         0.14E-01      0.0002893636       10.62
      147        PCG       F         0.16E-01      0.0003083897       10.69
      148        PCG       F         0.15E-01      0.0002755165       10.76
      149        PCG       F         0.14E-01      0.0002168490       10.83
      150        PCG       F         0.13E-01      0.0001896846       10.90
      151        PCG       T         0.12E-01      0.0001829047       11.03
      152        PCG       F         0.12E-01      0.0001550510       11.10
      153        PCG       F         0.12E-01      0.0001546272       11.18
      154        PCG       F         0.12E-01      0.0001219445       11.25
      155        PCG       F         0.15E-01      0.0001069943       11.32
      156        PCG       F         0.14E-01      0.0000765679       11.39
      157        PCG       F         0.15E-01      0.0000740433       11.46
      158        PCG       F         0.15E-01      0.0000760016       11.54
      159        PCG       F         0.14E-01      0.0000810353       11.61
      160        PCG       F         0.10E-01      0.0000592591       11.68
      161        PCG       F         0.12E-01      0.0000450187       11.75
      162        PCG       F         0.13E-01      0.0000421364       11.82
      163        PCG       F         0.16E-01      0.0000520558       11.90
      164        PCG       F         0.18E-01      0.0000490770       11.97
      165        PCG       F         0.15E-01      0.0000434415       12.04
      166        PCG       F         0.11E-01      0.0000425169       12.11
      167        PCG       F         0.11E-01      0.0000400561       12.18
      168        PCG       F         0.14E-01      0.0000356105       12.25
      169        PCG       F         0.18E-01      0.0000365007       12.32
      170        PCG       F         0.13E-01      0.0000310132       12.39
      171        PCG       F         0.11E-01      0.0000198247       12.47
      172        PCG       F         0.15E-01      0.0000188765       12.54
      173        PCG       F         0.14E-01      0.0000164421       12.61
      174        PCG       F         0.13E-01      0.0000171918       12.68
      175        PCG       F         0.12E-01      0.0000150699       12.75
      176        PCG       F         0.12E-01      0.0000113067       12.82
      177        PCG       F         0.13E-01      0.0000092757       12.89
      178        PCG       F         0.12E-01      0.0000081626       12.97
      179        PCG       F         0.15E-01      0.0000094981       13.04
      180        PCG       F         0.16E-01      0.0000128934       13.11
      181        PCG       F         0.11E-01      0.0000120637       13.18
      182        PCG       F         0.12E-01      0.0000084942       13.25
      183        PCG       F         0.14E-01      0.0000080374       13.32
      184        PCG       F         0.15E-01      0.0000079667       13.39
      185        PCG       F         0.15E-01      0.0000085615       13.47
      186        PCG       F         0.14E-01      0.0000077161       13.54
      187        PCG       F         0.14E-01      0.0000068740       13.61
      188        PCG       F         0.18E-01      0.0000077473       13.68
      189        PCG       F         0.16E-01      0.0000080249       13.75
      190        PCG       F         0.13E-01      0.0000076896       13.82
      191        PCG       F         0.14E-01      0.0000052780       13.89
      192        PCG       F         0.13E-01      0.0000042644       13.96
      193        PCG       F         0.12E-01      0.0000049840       14.04
      194        PCG       F         0.13E-01      0.0000040644       14.11
      195        PCG       F         0.14E-01      0.0000035349       14.18
      196        PCG       F         0.16E-01      0.0000030046       14.25
      197        PCG       F         0.13E-01      0.0000023321       14.32
      198        PCG       F         0.16E-01      0.0000024408       14.39
      199        PCG       F         0.15E-01      0.0000023736       14.46
      200        PCG       F         0.15E-01      0.0000026582       14.53
  The linear solver didn't converge! Maximum number of iterations reached.
 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_rxp.lr>
         Response to the perturbation operator L_z

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2137933540        0.17
        2        PCG       F         0.13E+01      0.1770796223        0.24
        3        PCG       F         0.52E-01      0.8755296109        0.31
        4        PCG       F         0.12E-01      0.2510744624        0.38
        5        PCG       F         0.87E-02      0.1115311500        0.46
        6        PCG       F         0.14E-01      0.1426219107        0.53
        7        PCG       F         0.18E-01      0.2662061808        0.60
        8        PCG       F         0.16E-01      0.3551909417        0.67
        9        PCG       F         0.13E-01      0.3107410786        0.74
       10        PCG       F         0.11E-01      0.2225968411        0.81
       11        PCG       F         0.14E-01      0.2195538493        0.88
       12        PCG       F         0.17E-01      0.3491804728        0.95
       13        PCG       F         0.16E-01      0.5332867426        1.03
       14        PCG       F         0.13E-01      0.4439141345        1.10
       15        PCG       F         0.13E-01      0.3628932214        1.17
       16        PCG       F         0.11E-01      0.2417842795        1.24
       17        PCG       F         0.18E-01      0.3009581048        1.31
       18        PCG       F         0.14E-01      0.2866887228        1.38
       19        PCG       F         0.16E-01      0.2540236773        1.45
       20        PCG       F         0.10E-01      0.1258431356        1.52
       21        PCG       F         0.11E-01      0.0895613720        1.59
       22        PCG       F         0.12E-01      0.0775502651        1.67
       23        PCG       F         0.13E-01      0.0896347073        1.74
       24        PCG       F         0.12E-01      0.0722138026        1.81
       25        PCG       F         0.12E-01      0.0501465257        1.88
       26        PCG       F         0.11E-01      0.0354673933        1.95
       27        PCG       F         0.15E-01      0.0346109681        2.02
       28        PCG       F         0.15E-01      0.0433224936        2.09
       29        PCG       F         0.13E-01      0.0500639285        2.16
       30        PCG       F         0.14E-01      0.0512526717        2.24
       31        PCG       F         0.13E-01      0.0480794869        2.31
       32        PCG       F         0.13E-01      0.0468488477        2.38
       33        PCG       F         0.16E-01      0.0423623204        2.45
       34        PCG       F         0.21E-01      0.0720090553        2.52
       35        PCG       F         0.17E-01      0.0749967041        2.59
       36        PCG       F         0.14E-01      0.0656005919        2.66
       37        PCG       F         0.13E-01      0.0506788412        2.73
       38        PCG       F         0.15E-01      0.0445302406        2.80
       39        PCG       F         0.14E-01      0.0440372452        2.88
       40        PCG       F         0.16E-01      0.0438913777        2.95
       41        PCG       F         0.14E-01      0.0314984257        3.02
       42        PCG       F         0.13E-01      0.0256892200        3.09
       43        PCG       F         0.12E-01      0.0186484117        3.16
       44        PCG       F         0.16E-01      0.0197416730        3.24
       45        PCG       F         0.15E-01      0.0195951034        3.32
       46        PCG       F         0.14E-01      0.0184530501        3.39
       47        PCG       F         0.12E-01      0.0155974450        3.46
       48        PCG       F         0.11E-01      0.0130590268        3.53
       49        PCG       F         0.12E-01      0.0143130029        3.60
       50        PCG       F         0.14E-01      0.0153757426        3.67
       51        PCG       T         0.15E-01      0.0141880064        3.80
       52        PCG       F         0.15E-01      0.0129489488        3.87
       53        PCG       F         0.14E-01      0.0132476375        3.94
       54        PCG       F         0.14E-01      0.0121571431        4.01
       55        PCG       F         0.18E-01      0.0148047871        4.09
       56        PCG       F         0.13E-01      0.0120018926        4.16
       57        PCG       F         0.12E-01      0.0108618914        4.23
       58        PCG       F         0.14E-01      0.0100661916        4.30
       59        PCG       F         0.11E-01      0.0094453353        4.37
       60        PCG       F         0.13E-01      0.0093701614        4.44
       61        PCG       F         0.12E-01      0.0061874718        4.51
       62        PCG       F         0.15E-01      0.0055359277        4.58
       63        PCG       F         0.16E-01      0.0055698507        4.66
       64        PCG       F         0.15E-01      0.0052428578        4.73
       65        PCG       F         0.16E-01      0.0050587745        4.80
       66        PCG       F         0.14E-01      0.0048099617        4.87
       67        PCG       F         0.14E-01      0.0052040852        4.94
       68        PCG       F         0.13E-01      0.0048846518        5.01
       69        PCG       F         0.12E-01      0.0051498002        5.08
       70        PCG       F         0.14E-01      0.0056816834        5.15
       71        PCG       F         0.15E-01      0.0056382684        5.23
       72        PCG       F         0.15E-01      0.0060856677        5.30
       73        PCG       F         0.12E-01      0.0045790460        5.37
       74        PCG       F         0.12E-01      0.0038995703        5.44
       75        PCG       F         0.15E-01      0.0046024396        5.51
       76        PCG       F         0.14E-01      0.0049991179        5.58
       77        PCG       F         0.13E-01      0.0038400252        5.65
       78        PCG       F         0.13E-01      0.0035921634        5.72
       79        PCG       F         0.12E-01      0.0025613369        5.80
       80        PCG       F         0.14E-01      0.0029402890        5.87
       81        PCG       F         0.13E-01      0.0026223406        5.94
       82        PCG       F         0.14E-01      0.0023526456        6.01
       83        PCG       F         0.14E-01      0.0023131934        6.08
       84        PCG       F         0.12E-01      0.0021685230        6.15
       85        PCG       F         0.14E-01      0.0023814014        6.22
       86        PCG       F         0.13E-01      0.0021226970        6.30
       87        PCG       F         0.14E-01      0.0023090480        6.37
       88        PCG       F         0.14E-01      0.0023074993        6.44
       89        PCG       F         0.15E-01      0.0025883875        6.51
       90        PCG       F         0.14E-01      0.0032503764        6.58
       91        PCG       F         0.12E-01      0.0028570811        6.65
       92        PCG       F         0.14E-01      0.0025996798        6.72
       93        PCG       F         0.17E-01      0.0023082900        6.80
       94        PCG       F         0.14E-01      0.0018733901        6.87
       95        PCG       F         0.15E-01      0.0018025856        6.94
       96        PCG       F         0.15E-01      0.0020670580        7.01
       97        PCG       F         0.14E-01      0.0022756494        7.08
       98        PCG       F         0.13E-01      0.0022984493        7.15
       99        PCG       F         0.13E-01      0.0018742073        7.22
      100        PCG       F         0.12E-01      0.0020501095        7.29
      101        PCG       T         0.13E-01      0.0018739337        7.42
      102        PCG       F         0.15E-01      0.0019315364        7.49
      103        PCG       F         0.13E-01      0.0018587547        7.57
      104        PCG       F         0.13E-01      0.0019211178        7.64
      105        PCG       F         0.13E-01      0.0017944532        7.71
      106        PCG       F         0.15E-01      0.0024013222        7.78
      107        PCG       F         0.12E-01      0.0019898883        7.85
      108        PCG       F         0.16E-01      0.0024726039        7.92
      109        PCG       F         0.13E-01      0.0024469737        7.99
      110        PCG       F         0.14E-01      0.0023312391        8.06
      111        PCG       F         0.15E-01      0.0022249448        8.14
      112        PCG       F         0.15E-01      0.0022302572        8.21
      113        PCG       F         0.15E-01      0.0018587200        8.28
      114        PCG       F         0.15E-01      0.0016314977        8.35
      115        PCG       F         0.16E-01      0.0019862803        8.42
      116        PCG       F         0.14E-01      0.0021210542        8.49
      117        PCG       F         0.12E-01      0.0019359854        8.56
      118        PCG       F         0.12E-01      0.0015960499        8.64
      119        PCG       F         0.12E-01      0.0012440642        8.71
      120        PCG       F         0.13E-01      0.0011377290        8.78
      121        PCG       F         0.19E-01      0.0014274191        8.85
      122        PCG       F         0.16E-01      0.0014738636        8.92
      123        PCG       F         0.14E-01      0.0010832185        8.99
      124        PCG       F         0.12E-01      0.0009439626        9.07
      125        PCG       F         0.14E-01      0.0009998425        9.14
      126        PCG       F         0.13E-01      0.0010770346        9.21
      127        PCG       F         0.14E-01      0.0011122888        9.28
      128        PCG       F         0.14E-01      0.0008931006        9.35
      129        PCG       F         0.14E-01      0.0008390208        9.42
      130        PCG       F         0.13E-01      0.0006666869        9.49
      131        PCG       F         0.14E-01      0.0006411519        9.57
      132        PCG       F         0.17E-01      0.0006724102        9.64
      133        PCG       F         0.16E-01      0.0006326720        9.71
      134        PCG       F         0.14E-01      0.0005442943        9.78
      135        PCG       F         0.14E-01      0.0005163434        9.85
      136        PCG       F         0.15E-01      0.0005294204        9.92
      137        PCG       F         0.13E-01      0.0005655575        9.99
      138        PCG       F         0.12E-01      0.0004979508       10.06
      139        PCG       F         0.13E-01      0.0004234744       10.13
      140        PCG       F         0.13E-01      0.0003244873       10.21
      141        PCG       F         0.17E-01      0.0003340897       10.28
      142        PCG       F         0.17E-01      0.0004071698       10.35
      143        PCG       F         0.13E-01      0.0004227226       10.42
      144        PCG       F         0.12E-01      0.0003545139       10.49
      145        PCG       F         0.11E-01      0.0002902926       10.56
      146        PCG       F         0.12E-01      0.0003039322       10.63
      147        PCG       F         0.15E-01      0.0003090507       10.70
      148        PCG       F         0.15E-01      0.0002777692       10.78
      149        PCG       F         0.14E-01      0.0002221483       10.85
      150        PCG       F         0.12E-01      0.0001935590       10.92
      151        PCG       T         0.12E-01      0.0001836797       11.05
      152        PCG       F         0.12E-01      0.0001576766       11.12
      153        PCG       F         0.12E-01      0.0001529458       11.19
      154        PCG       F         0.13E-01      0.0001208979       11.26
      155        PCG       F         0.15E-01      0.0001076060       11.33
      156        PCG       F         0.14E-01      0.0000762251       11.40
      157        PCG       F         0.15E-01      0.0000737572       11.47
      158        PCG       F         0.15E-01      0.0000738481       11.55
      159        PCG       F         0.15E-01      0.0000769284       11.62
      160        PCG       F         0.11E-01      0.0000593118       11.69
      161        PCG       F         0.11E-01      0.0000464960       11.76
      162        PCG       F         0.12E-01      0.0000430396       11.83
      163        PCG       F         0.16E-01      0.0000519653       11.90
      164        PCG       F         0.18E-01      0.0000480943       11.97
      165        PCG       F         0.16E-01      0.0000405384       12.04
      166        PCG       F         0.13E-01      0.0000396841       12.12
      167        PCG       F         0.13E-01      0.0000423791       12.19
      168        PCG       F         0.12E-01      0.0000386000       12.26
      169        PCG       F         0.15E-01      0.0000398899       12.33
      170        PCG       F         0.12E-01      0.0000331206       12.40
      171        PCG       F         0.11E-01      0.0000192974       12.47
      172        PCG       F         0.15E-01      0.0000183995       12.54
      173        PCG       F         0.14E-01      0.0000157049       12.61
      174        PCG       F         0.15E-01      0.0000160806       12.68
      175        PCG       F         0.14E-01      0.0000141160       12.76
      176        PCG       F         0.12E-01      0.0000111850       12.83
      177        PCG       F         0.12E-01      0.0000093545       12.90
      178        PCG       F         0.11E-01      0.0000086212       12.97
      179        PCG       F         0.14E-01      0.0000094113       13.04
      180        PCG       F         0.18E-01      0.0000114885       13.11
      181        PCG       F         0.14E-01      0.0000114606       13.18
      182        PCG       F         0.11E-01      0.0000088038       13.25
      183        PCG       F         0.12E-01      0.0000087499       13.33
      184        PCG       F         0.13E-01      0.0000083311       13.40
      185        PCG       F         0.14E-01      0.0000087011       13.47
      186        PCG       F         0.14E-01      0.0000076917       13.54
      187        PCG       F         0.14E-01      0.0000068296       13.61
      188        PCG       F         0.18E-01      0.0000077840       13.68
      189        PCG       F         0.15E-01      0.0000080314       13.75
      190        PCG       F         0.13E-01      0.0000076104       13.82
      191        PCG       F         0.14E-01      0.0000051118       13.90
      192        PCG       F         0.14E-01      0.0000038869       13.98
      193        PCG       F         0.15E-01      0.0000050367       14.05
      194        PCG       F         0.11E-01      0.0000043576       14.12
      195        PCG       F         0.12E-01      0.0000036573       14.19
      196        PCG       F         0.15E-01      0.0000030410       14.26
      197        PCG       F         0.13E-01      0.0000023351       14.33
      198        PCG       F         0.16E-01      0.0000023888       14.40
      199        PCG       F         0.15E-01      0.0000023115       14.48
      200        PCG       F         0.15E-01      0.0000026640       14.55
  The linear solver didn't converge! Maximum number of iterations reached.
 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_rxp.lr>
 LINRES| Restart file  <cp2k-RESTART-nmr_dxp-1.lr> not found
         Response to the perturbation operator (dk-dl)xp for -state-    1 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      2.8271616900        0.17
        2        PCG       F         0.19E-01      3.6442573771        0.24
        3        PCG       F         0.18E-01      4.6457055912        0.31
        4        PCG       F         0.18E-01      5.9423008461        0.38
        5        PCG       F         0.12E-01      3.0125278265        0.45
        6        PCG       F         0.10E-01      1.3299472284        0.53
        7        PCG       F         0.13E-01      1.0345161281        0.60
        8        PCG       F         0.17E-01      1.2525398072        0.67
        9        PCG       F         0.20E-01      1.4409393858        0.74
       10        PCG       F         0.13E-01      0.8469000557        0.81
       11        PCG       F         0.13E-01      0.6295779956        0.88
       12        PCG       F         0.13E-01      0.5636847473        0.95
       13        PCG       F         0.21E-01      0.7795547754        1.03
       14        PCG       F         0.16E-01      0.9040484945        1.10
       15        PCG       F         0.16E-01      0.5949326300        1.17
       16        PCG       F         0.12E-01      0.4153987046        1.24
       17        PCG       F         0.15E-01      0.3839827953        1.31
       18        PCG       F         0.14E-01      0.3625855340        1.38
       19        PCG       F         0.17E-01      0.3671121286        1.45
       20        PCG       F         0.12E-01      0.2380703192        1.52
       21        PCG       F         0.12E-01      0.1664819525        1.60
       22        PCG       F         0.15E-01      0.1031667445        1.67
       23        PCG       F         0.17E-01      0.1075396927        1.74
       24        PCG       F         0.16E-01      0.0906054169        1.81
       25        PCG       F         0.13E-01      0.0698962303        1.88
       26        PCG       F         0.12E-01      0.0421869893        1.95
       27        PCG       F         0.12E-01      0.0281411077        2.02
       28        PCG       F         0.13E-01      0.0231092915        2.09
       29        PCG       F         0.18E-01      0.0200158923        2.17
       30        PCG       F         0.13E-01      0.0159194446        2.24
       31        PCG       F         0.14E-01      0.0108419892        2.31
       32        PCG       F         0.11E-01      0.0095645094        2.38
       33        PCG       F         0.99E-02      0.0061022357        2.45
       34        PCG       F         0.14E-01      0.0062010609        2.52
       35        PCG       F         0.13E-01      0.0049461363        2.59
       36        PCG       F         0.13E-01      0.0037266582        2.66
       37        PCG       F         0.13E-01      0.0021262062        2.73
       38        PCG       F         0.15E-01      0.0025726915        2.81
       39        PCG       F         0.11E-01      0.0022866558        2.88
       40        PCG       F         0.13E-01      0.0023717376        2.95
       41        PCG       F         0.14E-01      0.0022771368        3.02
       42        PCG       F         0.11E-01      0.0014299189        3.09
       43        PCG       F         0.12E-01      0.0012007245        3.16
       44        PCG       F         0.16E-01      0.0013705705        3.23
       45        PCG       F         0.12E-01      0.0014092596        3.30
       46        PCG       F         0.13E-01      0.0012931658        3.38
       47        PCG       F         0.11E-01      0.0008318924        3.45
       48        PCG       F         0.13E-01      0.0006167180        3.52
       49        PCG       F         0.14E-01      0.0005555426        3.59
       50        PCG       F         0.13E-01      0.0006049653        3.66
       51        PCG       T         0.10E-01      0.0004413241        3.79
       52        PCG       F         0.12E-01      0.0003147723        3.86
       53        PCG       F         0.11E-01      0.0002027077        3.93
       54        PCG       F         0.13E-01      0.0001482803        4.00
       55        PCG       F         0.13E-01      0.0001289760        4.07
       56        PCG       F         0.14E-01      0.0000951794        4.14
       57        PCG       F         0.16E-01      0.0000930929        4.22
       58        PCG       F         0.10E-01      0.0000670427        4.29
       59        PCG       F         0.10E-01      0.0000501911        4.36
       60        PCG       F         0.12E-01      0.0000308968        4.43
       61        PCG       F         0.14E-01      0.0000367267        4.50
       62        PCG       F         0.15E-01      0.0000344479        4.57
       63        PCG       F         0.13E-01      0.0000392905        4.64
       64        PCG       F         0.11E-01      0.0000228926        4.71
       65        PCG       F         0.12E-01      0.0000192498        4.78
       66        PCG       F         0.12E-01      0.0000161426        4.86
       67        PCG       F         0.19E-01      0.0000204115        4.93
       68        PCG       F         0.14E-01      0.0000161754        5.00
       69        PCG       F         0.14E-01      0.0000147638        5.07
       70        PCG       F         0.84E-02      0.0000089914        5.14
       71        PCG       F         0.15E-01      0.0000074417        5.21
       72        PCG       F         0.16E-01      0.0000094234        5.28
       73        PCG       F         0.12E-01      0.0000072402        5.35
       74        PCG       F         0.11E-01      0.0000044111        5.42
       75        PCG       F         0.12E-01      0.0000035377        5.50
       76        PCG       F         0.92E-02      0.0000021833        5.57
       77        PCG       F         0.13E-01      0.0000019649        5.64
       78        PCG       F         0.13E-01      0.0000018130        5.71
       79        PCG       F         0.15E-01      0.0000015355        5.78
       80        PCG       F         0.12E-01      0.0000013448        5.86
       81        PCG       F         0.10E-01      0.0000007345        5.93
  The linear solver converged in   81 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    2 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0022804125        0.17
        2        PCG       F         0.20E-01      0.0034360618        0.24
        3        PCG       F         0.18E-01      0.0044935136        0.31
        4        PCG       F         0.16E-01      0.0056786067        0.38
        5        PCG       F         0.11E-01      0.0034823556        0.45
        6        PCG       F         0.92E-02      0.0018492386        0.53
        7        PCG       F         0.10E-01      0.0013280549        0.60
        8        PCG       F         0.14E-01      0.0014488168        0.67
        9        PCG       F         0.16E-01      0.0018157679        0.74
       10        PCG       F         0.15E-01      0.0015984126        0.81
       11        PCG       F         0.11E-01      0.0012115049        0.88
       12        PCG       F         0.12E-01      0.0010039445        0.95
       13        PCG       F         0.12E-01      0.0009533671        1.02
       14        PCG       F         0.16E-01      0.0012316512        1.09
       15        PCG       F         0.13E-01      0.0011586305        1.16
       16        PCG       F         0.15E-01      0.0008366173        1.24
       17        PCG       F         0.11E-01      0.0004925037        1.31
       18        PCG       F         0.14E-01      0.0004562855        1.38
       19        PCG       F         0.13E-01      0.0004206406        1.45
       20        PCG       F         0.14E-01      0.0004156719        1.52
       21        PCG       F         0.12E-01      0.0002566777        1.59
       22        PCG       F         0.11E-01      0.0001819880        1.66
       23        PCG       F         0.12E-01      0.0001501512        1.74
       24        PCG       F         0.12E-01      0.0001257142        1.81
       25        PCG       F         0.12E-01      0.0001307211        1.88
       26        PCG       F         0.11E-01      0.0000788078        1.95
       27        PCG       F         0.11E-01      0.0000548674        2.02
       28        PCG       F         0.13E-01      0.0000388295        2.09
       29        PCG       F         0.13E-01      0.0000331264        2.16
       30        PCG       F         0.13E-01      0.0000358064        2.24
       31        PCG       F         0.11E-01      0.0000275060        2.31
       32        PCG       F         0.12E-01      0.0000172169        2.38
       33        PCG       F         0.14E-01      0.0000173318        2.45
       34        PCG       F         0.12E-01      0.0000126035        2.52
       35        PCG       F         0.14E-01      0.0000115269        2.59
       36        PCG       F         0.13E-01      0.0000090912        2.66
       37        PCG       F         0.14E-01      0.0000079764        2.74
       38        PCG       F         0.11E-01      0.0000061549        2.81
       39        PCG       F         0.12E-01      0.0000051556        2.88
       40        PCG       F         0.11E-01      0.0000045417        2.95
       41        PCG       F         0.14E-01      0.0000044916        3.02
       42        PCG       F         0.13E-01      0.0000037447        3.09
       43        PCG       F         0.13E-01      0.0000035859        3.16
       44        PCG       F         0.11E-01      0.0000023475        3.23
       45        PCG       F         0.13E-01      0.0000022668        3.30
       46        PCG       F         0.14E-01      0.0000023123        3.38
       47        PCG       F         0.11E-01      0.0000017113        3.45
       48        PCG       F         0.12E-01      0.0000013386        3.52
       49        PCG       F         0.12E-01      0.0000009697        3.59
  The linear solver converged in   49 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    3 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0068360470        0.17
        2        PCG       F         0.20E-01      0.0102952868        0.24
        3        PCG       F         0.18E-01      0.0134640832        0.31
        4        PCG       F         0.16E-01      0.0170673721        0.38
        5        PCG       F         0.11E-01      0.0105122957        0.45
        6        PCG       F         0.92E-02      0.0055576984        0.53
        7        PCG       F         0.10E-01      0.0039621136        0.60
        8        PCG       F         0.14E-01      0.0043282945        0.67
        9        PCG       F         0.16E-01      0.0054343222        0.74
       10        PCG       F         0.15E-01      0.0047692861        0.81
       11        PCG       F         0.12E-01      0.0036163325        0.88
       12        PCG       F         0.12E-01      0.0030109332        0.95
       13        PCG       F         0.12E-01      0.0028713908        1.02
       14        PCG       F         0.16E-01      0.0036901279        1.09
       15        PCG       F         0.13E-01      0.0034757114        1.17
       16        PCG       F         0.15E-01      0.0025073717        1.24
       17        PCG       F         0.11E-01      0.0014981326        1.31
       18        PCG       F         0.14E-01      0.0014612127        1.38
       19        PCG       F         0.11E-01      0.0013565197        1.45
       20        PCG       F         0.12E-01      0.0012939709        1.52
       21        PCG       F         0.13E-01      0.0008732770        1.59
       22        PCG       F         0.11E-01      0.0005540916        1.66
       23        PCG       F         0.13E-01      0.0004483796        1.74
       24        PCG       F         0.13E-01      0.0003704686        1.81
       25        PCG       F         0.13E-01      0.0003790908        1.88
       26        PCG       F         0.12E-01      0.0002532727        1.95
       27        PCG       F         0.10E-01      0.0001787444        2.02
       28        PCG       F         0.12E-01      0.0001357849        2.09
       29        PCG       F         0.11E-01      0.0001103978        2.16
       30        PCG       F         0.12E-01      0.0001004307        2.23
       31        PCG       F         0.14E-01      0.0000810965        2.31
       32        PCG       F         0.13E-01      0.0000574446        2.38
       33        PCG       F         0.12E-01      0.0000593964        2.45
       34        PCG       F         0.12E-01      0.0000458342        2.52
       35        PCG       F         0.12E-01      0.0000413439        2.59
       36        PCG       F         0.12E-01      0.0000323149        2.66
       37        PCG       F         0.13E-01      0.0000299139        2.73
       38        PCG       F         0.12E-01      0.0000209614        2.80
       39        PCG       F         0.13E-01      0.0000201525        2.87
       40        PCG       F         0.11E-01      0.0000172183        2.95
       41        PCG       F         0.13E-01      0.0000193627        3.02
       42        PCG       F         0.12E-01      0.0000155640        3.09
       43        PCG       F         0.14E-01      0.0000143815        3.16
       44        PCG       F         0.14E-01      0.0000110656        3.23
       45        PCG       F         0.13E-01      0.0000106489        3.30
       46        PCG       F         0.15E-01      0.0000117709        3.37
       47        PCG       F         0.13E-01      0.0000097606        3.44
       48        PCG       F         0.12E-01      0.0000084263        3.52
       49        PCG       F         0.12E-01      0.0000070610        3.59
       50        PCG       F         0.12E-01      0.0000066019        3.66
       51        PCG       T         0.14E-01      0.0000066876        3.79
       52        PCG       F         0.14E-01      0.0000063273        3.86
       53        PCG       F         0.13E-01      0.0000057604        3.93
       54        PCG       F         0.13E-01      0.0000055339        4.00
       55        PCG       F         0.14E-01      0.0000060867        4.07
       56        PCG       F         0.14E-01      0.0000065164        4.14
       57        PCG       F         0.13E-01      0.0000074012        4.21
       58        PCG       F         0.13E-01      0.0000069999        4.29
       59        PCG       F         0.14E-01      0.0000071290        4.36
       60        PCG       F         0.15E-01      0.0000082374        4.43
       61        PCG       F         0.15E-01      0.0000092343        4.50
       62        PCG       F         0.15E-01      0.0000106102        4.58
       63        PCG       F         0.15E-01      0.0000101125        4.65
       64        PCG       F         0.17E-01      0.0000131423        4.72
       65        PCG       F         0.14E-01      0.0000138797        4.79
       66        PCG       F         0.13E-01      0.0000158424        4.86
       67        PCG       F         0.14E-01      0.0000154652        4.93
       68        PCG       F         0.13E-01      0.0000143051        5.00
       69        PCG       F         0.16E-01      0.0000134994        5.07
       70        PCG       F         0.15E-01      0.0000139703        5.15
       71        PCG       F         0.15E-01      0.0000150120        5.22
       72        PCG       F         0.16E-01      0.0000171059        5.29
       73        PCG       F         0.14E-01      0.0000196383        5.36
       74        PCG       F         0.12E-01      0.0000186548        5.43
       75        PCG       F         0.15E-01      0.0000201071        5.50
       76        PCG       F         0.15E-01      0.0000218932        5.57
       77        PCG       F         0.15E-01      0.0000248918        5.64
       78        PCG       F         0.14E-01      0.0000246379        5.72
       79        PCG       F         0.16E-01      0.0000224518        5.79
       80        PCG       F         0.18E-01      0.0000291358        5.86
       81        PCG       F         0.14E-01      0.0000251455        5.93
       82        PCG       F         0.15E-01      0.0000274247        6.00
       83        PCG       F         0.14E-01      0.0000219827        6.07
       84        PCG       F         0.16E-01      0.0000195834        6.14
       85        PCG       F         0.15E-01      0.0000167733        6.21
       86        PCG       F         0.15E-01      0.0000159898        6.29
       87        PCG       F         0.14E-01      0.0000138838        6.36
       88        PCG       F         0.15E-01      0.0000127165        6.43
       89        PCG       F         0.14E-01      0.0000120030        6.50
       90        PCG       F         0.13E-01      0.0000102631        6.57
       91        PCG       F         0.12E-01      0.0000104400        6.64
       92        PCG       F         0.13E-01      0.0000095314        6.72
       93        PCG       F         0.12E-01      0.0000077589        6.79
       94        PCG       F         0.15E-01      0.0000082267        6.86
       95        PCG       F         0.13E-01      0.0000085964        6.93
       96        PCG       F         0.13E-01      0.0000096690        7.00
       97        PCG       F         0.15E-01      0.0000111864        7.07
       98        PCG       F         0.12E-01      0.0000098809        7.14
       99        PCG       F         0.14E-01      0.0000090202        7.21
      100        PCG       F         0.16E-01      0.0000099486        7.28
      101        PCG       T         0.17E-01      0.0000113821        7.41
      102        PCG       F         0.14E-01      0.0000099191        7.48
      103        PCG       F         0.16E-01      0.0000082989        7.55
      104        PCG       F         0.14E-01      0.0000069008        7.63
      105        PCG       F         0.15E-01      0.0000079648        7.70
      106        PCG       F         0.13E-01      0.0000073078        7.77
      107        PCG       F         0.14E-01      0.0000084880        7.84
      108        PCG       F         0.12E-01      0.0000077771        7.91
      109        PCG       F         0.13E-01      0.0000061921        7.98
      110        PCG       F         0.14E-01      0.0000051755        8.05
      111        PCG       F         0.13E-01      0.0000048479        8.12
      112        PCG       F         0.16E-01      0.0000058595        8.20
      113        PCG       F         0.14E-01      0.0000053822        8.27
      114        PCG       F         0.14E-01      0.0000054725        8.34
      115        PCG       F         0.11E-01      0.0000049401        8.41
      116        PCG       F         0.13E-01      0.0000052934        8.48
      117        PCG       F         0.15E-01      0.0000060592        8.55
      118        PCG       F         0.14E-01      0.0000055370        8.62
      119        PCG       F         0.14E-01      0.0000045116        8.69
      120        PCG       F         0.13E-01      0.0000035763        8.76
      121        PCG       F         0.15E-01      0.0000036726        8.84
      122        PCG       F         0.17E-01      0.0000036298        8.91
      123        PCG       F         0.14E-01      0.0000032751        8.98
      124        PCG       F         0.14E-01      0.0000030722        9.05
      125        PCG       F         0.11E-01      0.0000027858        9.12
      126        PCG       F         0.11E-01      0.0000023224        9.19
      127        PCG       F         0.13E-01      0.0000022088        9.26
      128        PCG       F         0.15E-01      0.0000022354        9.33
      129        PCG       F         0.16E-01      0.0000020579        9.41
      130        PCG       F         0.13E-01      0.0000018886        9.48
      131        PCG       F         0.12E-01      0.0000019962        9.55
      132        PCG       F         0.13E-01      0.0000020839        9.62
      133        PCG       F         0.17E-01      0.0000022934        9.69
      134        PCG       F         0.13E-01      0.0000021813        9.76
      135        PCG       F         0.12E-01      0.0000019177        9.83
      136        PCG       F         0.14E-01      0.0000020953        9.90
      137        PCG       F         0.14E-01      0.0000028874        9.98
      138        PCG       F         0.12E-01      0.0000026558       10.05
      139        PCG       F         0.15E-01      0.0000025631       10.12
      140        PCG       F         0.13E-01      0.0000023399       10.19
      141        PCG       F         0.15E-01      0.0000021240       10.26
      142        PCG       F         0.15E-01      0.0000024452       10.33
      143        PCG       F         0.14E-01      0.0000026358       10.40
      144        PCG       F         0.14E-01      0.0000025613       10.47
      145        PCG       F         0.12E-01      0.0000023780       10.54
      146        PCG       F         0.12E-01      0.0000024183       10.62
      147        PCG       F         0.14E-01      0.0000023528       10.69
      148        PCG       F         0.16E-01      0.0000024890       10.76
      149        PCG       F         0.17E-01      0.0000031286       10.83
      150        PCG       F         0.14E-01      0.0000025969       10.90
      151        PCG       T         0.15E-01      0.0000026161       11.03
      152        PCG       F         0.14E-01      0.0000022788       11.10
      153        PCG       F         0.16E-01      0.0000022797       11.17
      154        PCG       F         0.17E-01      0.0000024782       11.25
      155        PCG       F         0.16E-01      0.0000025688       11.32
      156        PCG       F         0.14E-01      0.0000026025       11.39
      157        PCG       F         0.13E-01      0.0000024414       11.46
      158        PCG       F         0.14E-01      0.0000025505       11.53
      159        PCG       F         0.12E-01      0.0000022322       11.60
      160        PCG       F         0.12E-01      0.0000019846       11.67
      161        PCG       F         0.14E-01      0.0000017826       11.74
      162        PCG       F         0.16E-01      0.0000017266       11.82
      163        PCG       F         0.16E-01      0.0000017303       11.89
      164        PCG       F         0.13E-01      0.0000016452       11.96
      165        PCG       F         0.12E-01      0.0000013816       12.03
      166        PCG       F         0.17E-01      0.0000016181       12.10
      167        PCG       F         0.15E-01      0.0000016552       12.17
      168        PCG       F         0.13E-01      0.0000017148       12.24
      169        PCG       F         0.13E-01      0.0000014754       12.31
      170        PCG       F         0.13E-01      0.0000012718       12.39
      171        PCG       F         0.14E-01      0.0000014759       12.46
      172        PCG       F         0.12E-01      0.0000014871       12.53
      173        PCG       F         0.13E-01      0.0000015486       12.60
      174        PCG       F         0.13E-01      0.0000013653       12.67
      175        PCG       F         0.14E-01      0.0000013406       12.74
      176        PCG       F         0.13E-01      0.0000012199       12.81
      177        PCG       F         0.17E-01      0.0000013286       12.89
      178        PCG       F         0.12E-01      0.0000013052       12.96
      179        PCG       F         0.14E-01      0.0000015522       13.03
      180        PCG       F         0.12E-01      0.0000011678       13.10
      181        PCG       F         0.13E-01      0.0000011350       13.17
      182        PCG       F         0.13E-01      0.0000011232       13.24
      183        PCG       F         0.15E-01      0.0000013020       13.31
      184        PCG       F         0.15E-01      0.0000013512       13.38
      185        PCG       F         0.14E-01      0.0000009962       13.46
  The linear solver converged in  185 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    4 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0091114161        0.17
        2        PCG       F         0.20E-01      0.0137130978        0.24
        3        PCG       F         0.18E-01      0.0179071434        0.31
        4        PCG       F         0.16E-01      0.0226623710        0.38
        5        PCG       F         0.11E-01      0.0138762355        0.46
        6        PCG       F         0.92E-02      0.0073611687        0.54
        7        PCG       F         0.10E-01      0.0052965257        0.61
        8        PCG       F         0.14E-01      0.0057890650        0.68
        9        PCG       F         0.16E-01      0.0072588535        0.75
       10        PCG       F         0.15E-01      0.0063593283        0.82
       11        PCG       F         0.12E-01      0.0048185530        0.90
       12        PCG       F         0.12E-01      0.0040106761        0.97
       13        PCG       F         0.12E-01      0.0038287323        1.04
       14        PCG       F         0.16E-01      0.0049119913        1.11
       15        PCG       F         0.13E-01      0.0046322639        1.18
       16        PCG       F         0.15E-01      0.0033043645        1.25
       17        PCG       F         0.11E-01      0.0019461004        1.32
       18        PCG       F         0.15E-01      0.0017761727        1.39
       19        PCG       F         0.13E-01      0.0017336406        1.47
       20        PCG       F         0.13E-01      0.0018168812        1.54
       21        PCG       F         0.11E-01      0.0011659805        1.61
       22        PCG       F         0.10E-01      0.0007462375        1.68
       23        PCG       F         0.13E-01      0.0005846580        1.75
       24        PCG       F         0.14E-01      0.0004635762        1.82
       25        PCG       F         0.15E-01      0.0004976648        1.89
       26        PCG       F         0.12E-01      0.0003161723        1.96
       27        PCG       F         0.10E-01      0.0002456846        2.04
       28        PCG       F         0.11E-01      0.0001683802        2.11
       29        PCG       F         0.13E-01      0.0001342988        2.18
       30        PCG       F         0.14E-01      0.0001384133        2.25
       31        PCG       F         0.12E-01      0.0001135677        2.32
       32        PCG       F         0.12E-01      0.0000732042        2.39
       33        PCG       F         0.15E-01      0.0000763465        2.46
       34        PCG       F         0.12E-01      0.0000586960        2.53
       35        PCG       F         0.13E-01      0.0000554884        2.61
       36        PCG       F         0.12E-01      0.0000448122        2.68
       37        PCG       F         0.14E-01      0.0000410348        2.75
       38        PCG       F         0.11E-01      0.0000311401        2.82
       39        PCG       F         0.13E-01      0.0000271382        2.89
       40        PCG       F         0.12E-01      0.0000253376        2.96
       41        PCG       F         0.16E-01      0.0000260729        3.03
       42        PCG       F         0.14E-01      0.0000225756        3.10
       43        PCG       F         0.15E-01      0.0000227610        3.18
       44        PCG       F         0.12E-01      0.0000166292        3.25
       45        PCG       F         0.15E-01      0.0000185188        3.32
       46        PCG       F         0.15E-01      0.0000192745        3.39
       47        PCG       F         0.12E-01      0.0000159133        3.46
       48        PCG       F         0.12E-01      0.0000148977        3.53
       49        PCG       F         0.12E-01      0.0000119969        3.60
       50        PCG       F         0.14E-01      0.0000126591        3.68
       51        PCG       T         0.15E-01      0.0000129823        3.81
       52        PCG       F         0.14E-01      0.0000125813        3.88
       53        PCG       F         0.14E-01      0.0000114652        3.95
       54        PCG       F         0.15E-01      0.0000120696        4.02
       55        PCG       F         0.16E-01      0.0000136734        4.09
       56        PCG       F         0.14E-01      0.0000164170        4.16
       57        PCG       F         0.13E-01      0.0000170523        4.23
       58        PCG       F         0.13E-01      0.0000175115        4.31
       59        PCG       F         0.13E-01      0.0000196035        4.38
       60        PCG       F         0.13E-01      0.0000220198        4.45
       61        PCG       F         0.14E-01      0.0000238693        4.52
       62        PCG       F         0.16E-01      0.0000260644        4.59
       63        PCG       F         0.14E-01      0.0000290890        4.66
       64        PCG       F         0.15E-01      0.0000333515        4.73
       65        PCG       F         0.13E-01      0.0000339273        4.80
       66        PCG       F         0.14E-01      0.0000377647        4.88
       67        PCG       F         0.14E-01      0.0000318031        4.95
       68        PCG       F         0.16E-01      0.0000345236        5.02
       69        PCG       F         0.14E-01      0.0000303480        5.09
       70        PCG       F         0.15E-01      0.0000332735        5.16
       71        PCG       F         0.13E-01      0.0000402019        5.23
       72        PCG       F         0.12E-01      0.0000372400        5.30
       73        PCG       F         0.15E-01      0.0000369062        5.37
       74        PCG       F         0.15E-01      0.0000412956        5.44
       75        PCG       F         0.14E-01      0.0000415041        5.52
       76        PCG       F         0.15E-01      0.0000430452        5.59
       77        PCG       F         0.17E-01      0.0000442601        5.66
       78        PCG       F         0.17E-01      0.0000494935        5.73
       79        PCG       F         0.13E-01      0.0000467748        5.80
       80        PCG       F         0.16E-01      0.0000503629        5.87
       81        PCG       F         0.13E-01      0.0000448989        5.94
       82        PCG       F         0.15E-01      0.0000503526        6.01
       83        PCG       F         0.10E-01      0.0000425738        6.09
       84        PCG       F         0.13E-01      0.0000337285        6.16
       85        PCG       F         0.14E-01      0.0000278425        6.23
       86        PCG       F         0.15E-01      0.0000265068        6.30
       87        PCG       F         0.14E-01      0.0000232107        6.37
       88        PCG       F         0.15E-01      0.0000217301        6.44
       89        PCG       F         0.14E-01      0.0000207747        6.51
       90        PCG       F         0.13E-01      0.0000179184        6.59
       91        PCG       F         0.12E-01      0.0000183865        6.66
       92        PCG       F         0.14E-01      0.0000171042        6.73
       93        PCG       F         0.13E-01      0.0000144661        6.80
       94        PCG       F         0.16E-01      0.0000154128        6.87
       95        PCG       F         0.14E-01      0.0000167833        6.94
       96        PCG       F         0.14E-01      0.0000198001        7.01
       97        PCG       F         0.14E-01      0.0000222699        7.08
       98        PCG       F         0.12E-01      0.0000205522        7.16
       99        PCG       F         0.13E-01      0.0000183313        7.23
      100        PCG       F         0.15E-01      0.0000196642        7.30
      101        PCG       T         0.17E-01      0.0000217078        7.43
      102        PCG       F         0.14E-01      0.0000184146        7.50
      103        PCG       F         0.15E-01      0.0000150298        7.57
      104        PCG       F         0.14E-01      0.0000122938        7.64
      105        PCG       F         0.16E-01      0.0000137266        7.71
      106        PCG       F         0.13E-01      0.0000122156        7.78
      107        PCG       F         0.15E-01      0.0000136439        7.85
      108        PCG       F         0.12E-01      0.0000138630        7.92
      109        PCG       F         0.11E-01      0.0000106027        8.00
      110        PCG       F         0.13E-01      0.0000084701        8.07
      111        PCG       F         0.13E-01      0.0000078195        8.14
      112        PCG       F         0.16E-01      0.0000092393        8.21
      113        PCG       F         0.14E-01      0.0000081789        8.29
      114        PCG       F         0.15E-01      0.0000076338        8.36
      115        PCG       F         0.13E-01      0.0000068728        8.43
      116        PCG       F         0.15E-01      0.0000077570        8.50
      117        PCG       F         0.17E-01      0.0000083247        8.57
      118        PCG       F         0.15E-01      0.0000077284        8.64
      119        PCG       F         0.13E-01      0.0000057838        8.71
      120        PCG       F         0.14E-01      0.0000050606        8.78
      121        PCG       F         0.15E-01      0.0000061057        8.86
      122        PCG       F         0.13E-01      0.0000055347        8.93
      123        PCG       F         0.12E-01      0.0000050255        9.00
      124        PCG       F         0.13E-01      0.0000041372        9.07
      125        PCG       F         0.14E-01      0.0000036016        9.14
      126        PCG       F         0.14E-01      0.0000031702        9.21
      127        PCG       F         0.17E-01      0.0000032923        9.28
      128        PCG       F         0.18E-01      0.0000037057        9.36
      129        PCG       F         0.14E-01      0.0000032630        9.43
      130        PCG       F         0.13E-01      0.0000031823        9.50
      131        PCG       F         0.14E-01      0.0000032798        9.57
      132        PCG       F         0.19E-01      0.0000043063        9.64
      133        PCG       F         0.14E-01      0.0000044821        9.71
      134        PCG       F         0.12E-01      0.0000041118        9.78
      135        PCG       F         0.13E-01      0.0000038023        9.85
      136        PCG       F         0.15E-01      0.0000050030        9.93
      137        PCG       F         0.15E-01      0.0000053775       10.00
      138        PCG       F         0.16E-01      0.0000059236       10.07
      139        PCG       F         0.12E-01      0.0000053536       10.14
      140        PCG       F         0.13E-01      0.0000054073       10.21
      141        PCG       F         0.11E-01      0.0000051215       10.29
      142        PCG       F         0.14E-01      0.0000053492       10.36
      143        PCG       F         0.16E-01      0.0000055599       10.43
      144        PCG       F         0.15E-01      0.0000049536       10.50
      145        PCG       F         0.14E-01      0.0000050145       10.57
      146        PCG       F         0.15E-01      0.0000051704       10.64
      147        PCG       F         0.16E-01      0.0000053928       10.71
      148        PCG       F         0.17E-01      0.0000071465       10.78
      149        PCG       F         0.13E-01      0.0000072345       10.86
      150        PCG       F         0.11E-01      0.0000064586       10.93
      151        PCG       T         0.13E-01      0.0000053114       11.06
      152        PCG       F         0.15E-01      0.0000052387       11.13
      153        PCG       F         0.15E-01      0.0000056993       11.20
      154        PCG       F         0.14E-01      0.0000061377       11.27
      155        PCG       F         0.13E-01      0.0000059761       11.34
      156        PCG       F         0.13E-01      0.0000057342       11.41
      157        PCG       F         0.12E-01      0.0000051704       11.48
      158        PCG       F         0.15E-01      0.0000050322       11.56
      159        PCG       F         0.14E-01      0.0000043603       11.63
      160        PCG       F         0.14E-01      0.0000044269       11.70
      161        PCG       F         0.12E-01      0.0000045697       11.77
      162        PCG       F         0.12E-01      0.0000038976       11.84
      163        PCG       F         0.15E-01      0.0000037498       11.91
      164        PCG       F         0.14E-01      0.0000036195       11.98
      165        PCG       F         0.13E-01      0.0000031356       12.05
      166        PCG       F         0.17E-01      0.0000036405       12.12
      167        PCG       F         0.16E-01      0.0000036392       12.20
      168        PCG       F         0.14E-01      0.0000040690       12.27
      169        PCG       F         0.12E-01      0.0000035558       12.34
      170        PCG       F         0.12E-01      0.0000028933       12.41
      171        PCG       F         0.15E-01      0.0000031630       12.48
      172        PCG       F         0.14E-01      0.0000031619       12.55
      173        PCG       F         0.15E-01      0.0000034159       12.62
      174        PCG       F         0.12E-01      0.0000031982       12.69
      175        PCG       F         0.12E-01      0.0000030958       12.77
      176        PCG       F         0.12E-01      0.0000026594       12.84
      177        PCG       F         0.17E-01      0.0000028035       12.91
      178        PCG       F         0.13E-01      0.0000026183       12.98
      179        PCG       F         0.15E-01      0.0000031100       13.05
      180        PCG       F         0.12E-01      0.0000023122       13.13
      181        PCG       F         0.14E-01      0.0000022477       13.21
      182        PCG       F         0.13E-01      0.0000022937       13.29
      183        PCG       F         0.13E-01      0.0000026425       13.36
      184        PCG       F         0.13E-01      0.0000025478       13.43
      185        PCG       F         0.14E-01      0.0000017799       13.51
      186        PCG       F         0.14E-01      0.0000015883       13.58
      187        PCG       F         0.14E-01      0.0000018342       13.66
      188        PCG       F         0.13E-01      0.0000019449       13.73
      189        PCG       F         0.16E-01      0.0000022870       13.80
      190        PCG       F         0.12E-01      0.0000021723       13.87
      191        PCG       F         0.12E-01      0.0000016785       13.95
      192        PCG       F         0.12E-01      0.0000015914       14.02
      193        PCG       F         0.13E-01      0.0000013823       14.10
      194        PCG       F         0.16E-01      0.0000014264       14.17
      195        PCG       F         0.15E-01      0.0000014262       14.24
      196        PCG       F         0.12E-01      0.0000009580       14.31
  The linear solver converged in  196 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    5 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0091119717        0.17
        2        PCG       F         0.20E-01      0.0137187890        0.24
        3        PCG       F         0.18E-01      0.0179338719        0.31
        4        PCG       F         0.16E-01      0.0227281650        0.39
        5        PCG       F         0.11E-01      0.0139721406        0.46
        6        PCG       F         0.92E-02      0.0073881415        0.53
        7        PCG       F         0.10E-01      0.0052835162        0.60
        8        PCG       F         0.14E-01      0.0057753081        0.67
        9        PCG       F         0.16E-01      0.0072479117        0.74
       10        PCG       F         0.15E-01      0.0063575030        0.81
       11        PCG       F         0.12E-01      0.0048117513        0.88
       12        PCG       F         0.12E-01      0.0040078423        0.95
       13        PCG       F         0.12E-01      0.0038304343        1.03
       14        PCG       F         0.16E-01      0.0049158689        1.10
       15        PCG       F         0.13E-01      0.0046293924        1.17
       16        PCG       F         0.15E-01      0.0033046348        1.24
       17        PCG       F         0.11E-01      0.0019469874        1.31
       18        PCG       F         0.15E-01      0.0017835119        1.38
       19        PCG       F         0.13E-01      0.0017444328        1.45
       20        PCG       F         0.13E-01      0.0018166658        1.52
       21        PCG       F         0.11E-01      0.0011657753        1.60
       22        PCG       F         0.10E-01      0.0007441332        1.67
       23        PCG       F         0.13E-01      0.0005848217        1.74
       24        PCG       F         0.14E-01      0.0004653832        1.81
       25        PCG       F         0.15E-01      0.0004999191        1.88
       26        PCG       F         0.12E-01      0.0003171701        1.95
       27        PCG       F         0.11E-01      0.0002429211        2.02
       28        PCG       F         0.11E-01      0.0001682214        2.09
       29        PCG       F         0.13E-01      0.0001363725        2.17
       30        PCG       F         0.14E-01      0.0001415564        2.24
       31        PCG       F         0.12E-01      0.0001143473        2.31
       32        PCG       F         0.12E-01      0.0000737647        2.38
       33        PCG       F         0.15E-01      0.0000768926        2.45
       34        PCG       F         0.12E-01      0.0000579206        2.52
       35        PCG       F         0.14E-01      0.0000543727        2.59
       36        PCG       F         0.12E-01      0.0000439517        2.66
       37        PCG       F         0.14E-01      0.0000407735        2.74
       38        PCG       F         0.11E-01      0.0000313171        2.81
       39        PCG       F         0.13E-01      0.0000272624        2.88
       40        PCG       F         0.12E-01      0.0000248893        2.95
       41        PCG       F         0.16E-01      0.0000257451        3.02
       42        PCG       F         0.14E-01      0.0000223076        3.09
       43        PCG       F         0.15E-01      0.0000226091        3.16
       44        PCG       F         0.12E-01      0.0000165316        3.23
       45        PCG       F         0.14E-01      0.0000185534        3.30
       46        PCG       F         0.14E-01      0.0000199723        3.38
       47        PCG       F         0.11E-01      0.0000161269        3.45
       48        PCG       F         0.12E-01      0.0000143566        3.52
       49        PCG       F         0.13E-01      0.0000115184        3.59
       50        PCG       F         0.15E-01      0.0000123184        3.66
       51        PCG       T         0.15E-01      0.0000129800        3.79
       52        PCG       F         0.13E-01      0.0000128959        3.86
       53        PCG       F         0.12E-01      0.0000118619        3.93
       54        PCG       F         0.13E-01      0.0000121310        4.00
       55        PCG       F         0.14E-01      0.0000135923        4.07
       56        PCG       F         0.14E-01      0.0000143237        4.14
       57        PCG       F         0.15E-01      0.0000156916        4.22
       58        PCG       F         0.14E-01      0.0000174319        4.29
       59        PCG       F         0.12E-01      0.0000188138        4.36
       60        PCG       F         0.13E-01      0.0000204218        4.43
       61        PCG       F         0.15E-01      0.0000226725        4.50
       62        PCG       F         0.15E-01      0.0000271412        4.57
       63        PCG       F         0.13E-01      0.0000260873        4.64
       64        PCG       F         0.16E-01      0.0000311560        4.71
       65        PCG       F         0.14E-01      0.0000309352        4.79
       66        PCG       F         0.16E-01      0.0000355981        4.86
       67        PCG       F         0.15E-01      0.0000312699        4.93
       68        PCG       F         0.16E-01      0.0000342324        5.00
       69        PCG       F         0.14E-01      0.0000300290        5.07
       70        PCG       F         0.15E-01      0.0000330973        5.14
       71        PCG       F         0.13E-01      0.0000402023        5.21
       72        PCG       F         0.12E-01      0.0000377002        5.28
       73        PCG       F         0.15E-01      0.0000378519        5.35
       74        PCG       F         0.14E-01      0.0000416346        5.43
       75        PCG       F         0.14E-01      0.0000417272        5.50
       76        PCG       F         0.15E-01      0.0000434047        5.57
       77        PCG       F         0.17E-01      0.0000456179        5.64
       78        PCG       F         0.16E-01      0.0000524093        5.71
       79        PCG       F         0.12E-01      0.0000478776        5.78
       80        PCG       F         0.16E-01      0.0000549118        5.85
       81        PCG       F         0.12E-01      0.0000482532        5.92
       82        PCG       F         0.13E-01      0.0000523993        5.99
       83        PCG       F         0.12E-01      0.0000401087        6.06
       84        PCG       F         0.15E-01      0.0000342848        6.14
       85        PCG       F         0.15E-01      0.0000288825        6.21
       86        PCG       F         0.15E-01      0.0000275325        6.28
       87        PCG       F         0.14E-01      0.0000240221        6.35
       88        PCG       F         0.15E-01      0.0000221101        6.42
       89        PCG       F         0.14E-01      0.0000204886        6.49
       90        PCG       F         0.14E-01      0.0000163911        6.56
       91        PCG       F         0.15E-01      0.0000184154        6.63
       92        PCG       F         0.14E-01      0.0000169960        6.71
       93        PCG       F         0.12E-01      0.0000164965        6.78
       94        PCG       F         0.13E-01      0.0000170324        6.85
       95        PCG       F         0.13E-01      0.0000177370        6.92
       96        PCG       F         0.14E-01      0.0000199098        6.99
       97        PCG       F         0.16E-01      0.0000201237        7.07
       98        PCG       F         0.15E-01      0.0000194644        7.14
       99        PCG       F         0.14E-01      0.0000199456        7.21
      100        PCG       F         0.14E-01      0.0000242478        7.28
      101        PCG       T         0.13E-01      0.0000245999        7.41
      102        PCG       F         0.12E-01      0.0000201069        7.48
      103        PCG       F         0.15E-01      0.0000161987        7.55
      104        PCG       F         0.14E-01      0.0000133181        7.62
      105        PCG       F         0.15E-01      0.0000150760        7.69
      106        PCG       F         0.13E-01      0.0000136038        7.76
      107        PCG       F         0.14E-01      0.0000156823        7.83
      108        PCG       F         0.11E-01      0.0000146389        7.90
      109        PCG       F         0.12E-01      0.0000113770        7.98
      110        PCG       F         0.13E-01      0.0000093401        8.05
      111        PCG       F         0.13E-01      0.0000086443        8.12
      112        PCG       F         0.16E-01      0.0000102870        8.19
      113        PCG       F         0.15E-01      0.0000091692        8.26
      114        PCG       F         0.15E-01      0.0000086501        8.33
      115        PCG       F         0.13E-01      0.0000077032        8.40
      116        PCG       F         0.15E-01      0.0000086840        8.47
      117        PCG       F         0.17E-01      0.0000093954        8.55
      118        PCG       F         0.15E-01      0.0000087524        8.62
      119        PCG       F         0.13E-01      0.0000065027        8.69
      120        PCG       F         0.14E-01      0.0000055649        8.76
      121        PCG       F         0.16E-01      0.0000064361        8.83
      122        PCG       F         0.14E-01      0.0000054731        8.90
      123        PCG       F         0.14E-01      0.0000055847        8.97
      124        PCG       F         0.12E-01      0.0000049241        9.04
      125        PCG       F         0.11E-01      0.0000044148        9.12
      126        PCG       F         0.12E-01      0.0000036853        9.19
      127        PCG       F         0.15E-01      0.0000037711        9.26
      128        PCG       F         0.15E-01      0.0000043819        9.33
      129        PCG       F         0.13E-01      0.0000037701        9.40
      130        PCG       F         0.13E-01      0.0000033213        9.47
      131        PCG       F         0.14E-01      0.0000036877        9.54
      132        PCG       F         0.14E-01      0.0000048227        9.61
      133        PCG       F         0.14E-01      0.0000042124        9.68
      134        PCG       F         0.15E-01      0.0000037419        9.76
      135        PCG       F         0.15E-01      0.0000037026        9.83
      136        PCG       F         0.16E-01      0.0000046740        9.90
      137        PCG       F         0.17E-01      0.0000052159        9.97
      138        PCG       F         0.16E-01      0.0000058586       10.04
      139        PCG       F         0.12E-01      0.0000051831       10.11
      140        PCG       F         0.13E-01      0.0000054567       10.18
      141        PCG       F         0.11E-01      0.0000048009       10.25
      142        PCG       F         0.15E-01      0.0000050272       10.33
      143        PCG       F         0.16E-01      0.0000053614       10.40
      144        PCG       F         0.14E-01      0.0000050040       10.47
      145        PCG       F         0.12E-01      0.0000049266       10.54
      146        PCG       F         0.13E-01      0.0000051905       10.61
      147        PCG       F         0.13E-01      0.0000054518       10.68
      148        PCG       F         0.13E-01      0.0000055749       10.75
      149        PCG       F         0.17E-01      0.0000063620       10.82
      150        PCG       F         0.12E-01      0.0000057193       10.89
      151        PCG       T         0.12E-01      0.0000057692       11.02
      152        PCG       F         0.11E-01      0.0000047624       11.09
      153        PCG       F         0.15E-01      0.0000046899       11.16
      154        PCG       F         0.15E-01      0.0000051310       11.24
      155        PCG       F         0.14E-01      0.0000051527       11.31
      156        PCG       F         0.14E-01      0.0000047577       11.38
      157        PCG       F         0.15E-01      0.0000042770       11.45
      158        PCG       F         0.16E-01      0.0000044312       11.52
      159        PCG       F         0.14E-01      0.0000040523       11.59
      160        PCG       F         0.13E-01      0.0000040964       11.66
      161        PCG       F         0.12E-01      0.0000036642       11.73
      162        PCG       F         0.14E-01      0.0000034706       11.80
      163        PCG       F         0.14E-01      0.0000034744       11.88
      164        PCG       F         0.13E-01      0.0000030783       11.95
      165        PCG       F         0.14E-01      0.0000026290       12.02
      166        PCG       F         0.18E-01      0.0000032271       12.09
      167        PCG       F         0.15E-01      0.0000035195       12.16
      168        PCG       F         0.11E-01      0.0000036760       12.23
      169        PCG       F         0.12E-01      0.0000030726       12.30
      170        PCG       F         0.13E-01      0.0000025182       12.37
      171        PCG       F         0.15E-01      0.0000027857       12.44
      172        PCG       F         0.15E-01      0.0000027788       12.52
      173        PCG       F         0.16E-01      0.0000029229       12.59
      174        PCG       F         0.14E-01      0.0000027462       12.66
      175        PCG       F         0.14E-01      0.0000028747       12.73
      176        PCG       F         0.11E-01      0.0000027410       12.80
      177        PCG       F         0.15E-01      0.0000026908       12.87
      178        PCG       F         0.13E-01      0.0000025062       12.94
      179        PCG       F         0.15E-01      0.0000029599       13.01
      180        PCG       F         0.12E-01      0.0000022043       13.08
      181        PCG       F         0.14E-01      0.0000021064       13.16
      182        PCG       F         0.15E-01      0.0000021114       13.23
      183        PCG       F         0.16E-01      0.0000025748       13.30
      184        PCG       F         0.14E-01      0.0000027156       13.37
      185        PCG       F         0.12E-01      0.0000018639       13.44
      186        PCG       F         0.13E-01      0.0000017127       13.51
      187        PCG       F         0.13E-01      0.0000019707       13.58
      188        PCG       F         0.12E-01      0.0000019777       13.65
      189        PCG       F         0.17E-01      0.0000023335       13.73
      190        PCG       F         0.13E-01      0.0000021847       13.80
      191        PCG       F         0.13E-01      0.0000016354       13.87
      192        PCG       F         0.14E-01      0.0000017094       13.94
      193        PCG       F         0.12E-01      0.0000016265       14.01
      194        PCG       F         0.14E-01      0.0000016871       14.08
      195        PCG       F         0.13E-01      0.0000017051       14.15
      196        PCG       F         0.11E-01      0.0000011101       14.22
      197        PCG       F         0.13E-01      0.0000008738       14.30
  The linear solver converged in  197 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    6 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0965833948        0.17
        2        PCG       F         0.20E-01      0.1455167978        0.24
        3        PCG       F         0.18E-01      0.1902199404        0.31
        4        PCG       F         0.16E-01      0.2404711980        0.38
        5        PCG       F         0.11E-01      0.1475169139        0.45
        6        PCG       F         0.92E-02      0.0784082081        0.52
        7        PCG       F         0.10E-01      0.0562169970        0.60
        8        PCG       F         0.14E-01      0.0612596825        0.67
        9        PCG       F         0.16E-01      0.0767535387        0.74
       10        PCG       F         0.15E-01      0.0671918438        0.81
       11        PCG       F         0.12E-01      0.0510569994        0.88
       12        PCG       F         0.12E-01      0.0425236395        0.95
       13        PCG       F         0.12E-01      0.0406214850        1.02
       14        PCG       F         0.16E-01      0.0520584526        1.09
       15        PCG       F         0.13E-01      0.0490433652        1.17
       16        PCG       F         0.15E-01      0.0348044119        1.24
       17        PCG       F         0.11E-01      0.0204808779        1.31
       18        PCG       F         0.15E-01      0.0184282596        1.38
       19        PCG       F         0.14E-01      0.0174560105        1.45
       20        PCG       F         0.14E-01      0.0180992141        1.52
       21        PCG       F         0.11E-01      0.0117980629        1.59
       22        PCG       F         0.96E-02      0.0082094108        1.66
       23        PCG       F         0.12E-01      0.0062206047        1.74
       24        PCG       F         0.13E-01      0.0048114753        1.81
       25        PCG       F         0.15E-01      0.0050139034        1.88
       26        PCG       F         0.12E-01      0.0029276802        1.95
       27        PCG       F         0.12E-01      0.0023921819        2.02
       28        PCG       F         0.11E-01      0.0017695195        2.09
       29        PCG       F         0.12E-01      0.0013946912        2.17
       30        PCG       F         0.14E-01      0.0013924741        2.24
       31        PCG       F         0.12E-01      0.0011349787        2.31
       32        PCG       F         0.11E-01      0.0007163367        2.38
       33        PCG       F         0.15E-01      0.0007254471        2.45
       34        PCG       F         0.12E-01      0.0005492167        2.52
       35        PCG       F         0.14E-01      0.0005001778        2.59
       36        PCG       F         0.12E-01      0.0003964146        2.67
       37        PCG       F         0.14E-01      0.0003312049        2.74
       38        PCG       F         0.11E-01      0.0002578911        2.81
       39        PCG       F         0.13E-01      0.0002116652        2.88
       40        PCG       F         0.12E-01      0.0002060567        2.95
       41        PCG       F         0.14E-01      0.0001920003        3.03
       42        PCG       F         0.13E-01      0.0001548024        3.10
       43        PCG       F         0.15E-01      0.0001447307        3.17
       44        PCG       F         0.12E-01      0.0000975711        3.24
       45        PCG       F         0.15E-01      0.0000993953        3.31
       46        PCG       F         0.15E-01      0.0000919639        3.38
       47        PCG       F         0.12E-01      0.0000684371        3.45
       48        PCG       F         0.13E-01      0.0000589788        3.53
       49        PCG       F         0.11E-01      0.0000455980        3.60
       50        PCG       F         0.12E-01      0.0000414034        3.67
       51        PCG       T         0.13E-01      0.0000360207        3.80
       52        PCG       F         0.13E-01      0.0000299331        3.87
       53        PCG       F         0.12E-01      0.0000228349        3.94
       54        PCG       F         0.13E-01      0.0000195466        4.01
       55        PCG       F         0.15E-01      0.0000175498        4.08
       56        PCG       F         0.15E-01      0.0000174303        4.15
       57        PCG       F         0.13E-01      0.0000160981        4.22
       58        PCG       F         0.13E-01      0.0000143056        4.29
       59        PCG       F         0.13E-01      0.0000135663        4.36
       60        PCG       F         0.13E-01      0.0000136782        4.44
       61        PCG       F         0.12E-01      0.0000145499        4.51
       62        PCG       F         0.13E-01      0.0000130901        4.58
       63        PCG       F         0.13E-01      0.0000133425        4.65
       64        PCG       F         0.15E-01      0.0000130978        4.72
       65        PCG       F         0.15E-01      0.0000129363        4.79
       66        PCG       F         0.17E-01      0.0000145262        4.86
       67        PCG       F         0.12E-01      0.0000133721        4.93
       68        PCG       F         0.13E-01      0.0000141138        5.01
       69        PCG       F         0.11E-01      0.0000117738        5.08
       70        PCG       F         0.14E-01      0.0000111870        5.15
       71        PCG       F         0.16E-01      0.0000134262        5.22
       72        PCG       F         0.13E-01      0.0000147290        5.29
       73        PCG       F         0.13E-01      0.0000145642        5.37
       74        PCG       F         0.14E-01      0.0000174672        5.44
       75        PCG       F         0.13E-01      0.0000183254        5.51
       76        PCG       F         0.15E-01      0.0000201476        5.58
       77        PCG       F         0.18E-01      0.0000230566        5.65
       78        PCG       F         0.18E-01      0.0000298135        5.72
       79        PCG       F         0.14E-01      0.0000323403        5.80
       80        PCG       F         0.18E-01      0.0000409716        5.87
       81        PCG       F         0.15E-01      0.0000428469        5.94
       82        PCG       F         0.19E-01      0.0000518198        6.01
       83        PCG       F         0.15E-01      0.0000641445        6.08
       84        PCG       F         0.11E-01      0.0000631603        6.15
       85        PCG       F         0.13E-01      0.0000551471        6.22
       86        PCG       F         0.15E-01      0.0000580558        6.29
       87        PCG       F         0.14E-01      0.0000559924        6.37
       88        PCG       F         0.15E-01      0.0000571155        6.44
       89        PCG       F         0.13E-01      0.0000564608        6.51
       90        PCG       F         0.12E-01      0.0000467357        6.58
       91        PCG       F         0.12E-01      0.0000409690        6.65
       92        PCG       F         0.16E-01      0.0000380951        6.72
       93        PCG       F         0.13E-01      0.0000309355        6.79
       94        PCG       F         0.15E-01      0.0000313337        6.86
       95        PCG       F         0.12E-01      0.0000313209        6.93
       96        PCG       F         0.12E-01      0.0000315405        7.01
       97        PCG       F         0.15E-01      0.0000339209        7.08
       98        PCG       F         0.12E-01      0.0000297802        7.15
       99        PCG       F         0.13E-01      0.0000253687        7.22
      100        PCG       F         0.16E-01      0.0000269314        7.29
      101        PCG       T         0.18E-01      0.0000300616        7.42
      102        PCG       F         0.14E-01      0.0000269437        7.49
      103        PCG       F         0.15E-01      0.0000216904        7.56
      104        PCG       F         0.13E-01      0.0000170637        7.64
      105        PCG       F         0.16E-01      0.0000186317        7.71
      106        PCG       F         0.13E-01      0.0000166854        7.78
      107        PCG       F         0.14E-01      0.0000183342        7.85
      108        PCG       F         0.12E-01      0.0000180343        7.92
      109        PCG       F         0.12E-01      0.0000138107        7.99
      110        PCG       F         0.13E-01      0.0000107779        8.06
      111        PCG       F         0.13E-01      0.0000097233        8.13
      112        PCG       F         0.16E-01      0.0000114394        8.21
      113        PCG       F         0.14E-01      0.0000103197        8.28
      114        PCG       F         0.15E-01      0.0000096542        8.35
      115        PCG       F         0.14E-01      0.0000087406        8.42
      116        PCG       F         0.16E-01      0.0000104062        8.49
      117        PCG       F         0.17E-01      0.0000123499        8.56
      118        PCG       F         0.16E-01      0.0000131157        8.63
      119        PCG       F         0.14E-01      0.0000105926        8.70
      120        PCG       F         0.14E-01      0.0000093826        8.77
      121        PCG       F         0.18E-01      0.0000116123        8.85
      122        PCG       F         0.15E-01      0.0000108768        8.92
      123        PCG       F         0.14E-01      0.0000121953        8.99
      124        PCG       F         0.12E-01      0.0000105549        9.06
      125        PCG       F         0.12E-01      0.0000090774        9.13
      126        PCG       F         0.13E-01      0.0000077457        9.20
      127        PCG       F         0.15E-01      0.0000074790        9.27
      128        PCG       F         0.17E-01      0.0000079689        9.34
      129        PCG       F         0.14E-01      0.0000065446        9.41
      130        PCG       F         0.13E-01      0.0000058257        9.49
      131        PCG       F         0.14E-01      0.0000053765        9.56
      132        PCG       F         0.19E-01      0.0000062609        9.63
      133        PCG       F         0.15E-01      0.0000058842        9.71
      134        PCG       F         0.12E-01      0.0000052318        9.78
      135        PCG       F         0.12E-01      0.0000044348        9.85
      136        PCG       F         0.15E-01      0.0000056860        9.92
      137        PCG       F         0.13E-01      0.0000055868        9.99
      138        PCG       F         0.15E-01      0.0000053596       10.06
      139        PCG       F         0.13E-01      0.0000047115       10.13
      140        PCG       F         0.14E-01      0.0000041073       10.20
      141        PCG       F         0.13E-01      0.0000043444       10.28
      142        PCG       F         0.12E-01      0.0000045040       10.35
      143        PCG       F         0.13E-01      0.0000041975       10.42
      144        PCG       F         0.14E-01      0.0000034780       10.49
      145        PCG       F         0.14E-01      0.0000032665       10.56
      146        PCG       F         0.15E-01      0.0000031362       10.63
      147        PCG       F         0.17E-01      0.0000031377       10.70
      148        PCG       F         0.18E-01      0.0000043742       10.77
      149        PCG       F         0.13E-01      0.0000043791       10.85
      150        PCG       F         0.12E-01      0.0000042296       10.92
      151        PCG       T         0.13E-01      0.0000036307       11.04
      152        PCG       F         0.15E-01      0.0000036935       11.12
      153        PCG       F         0.15E-01      0.0000042101       11.19
      154        PCG       F         0.13E-01      0.0000049109       11.26
      155        PCG       F         0.12E-01      0.0000049737       11.33
      156        PCG       F         0.13E-01      0.0000049966       11.40
      157        PCG       F         0.14E-01      0.0000050019       11.48
      158        PCG       F         0.16E-01      0.0000053236       11.55
      159        PCG       F         0.15E-01      0.0000049268       11.62
      160        PCG       F         0.16E-01      0.0000048732       11.69
      161        PCG       F         0.15E-01      0.0000056582       11.76
      162        PCG       F         0.12E-01      0.0000056515       11.83
      163        PCG       F         0.13E-01      0.0000054447       11.90
      164        PCG       F         0.13E-01      0.0000054344       11.97
      165        PCG       F         0.12E-01      0.0000045604       12.05
      166        PCG       F         0.17E-01      0.0000052327       12.12
      167        PCG       F         0.16E-01      0.0000056030       12.19
      168        PCG       F         0.13E-01      0.0000061868       12.26
      169        PCG       F         0.12E-01      0.0000051756       12.33
      170        PCG       F         0.13E-01      0.0000042944       12.40
      171        PCG       F         0.14E-01      0.0000045451       12.47
      172        PCG       F         0.14E-01      0.0000042977       12.54
      173        PCG       F         0.16E-01      0.0000044419       12.61
      174        PCG       F         0.13E-01      0.0000041151       12.69
      175        PCG       F         0.14E-01      0.0000039657       12.76
      176        PCG       F         0.11E-01      0.0000038535       12.83
      177        PCG       F         0.14E-01      0.0000035032       12.90
      178        PCG       F         0.12E-01      0.0000031517       12.97
      179        PCG       F         0.15E-01      0.0000035784       13.04
      180        PCG       F         0.12E-01      0.0000025130       13.11
      181        PCG       F         0.14E-01      0.0000023856       13.18
      182        PCG       F         0.13E-01      0.0000024213       13.26
      183        PCG       F         0.12E-01      0.0000025774       13.33
      184        PCG       F         0.14E-01      0.0000025677       13.40
      185        PCG       F         0.13E-01      0.0000017929       13.47
      186        PCG       F         0.14E-01      0.0000014871       13.54
      187        PCG       F         0.15E-01      0.0000017187       13.61
      188        PCG       F         0.12E-01      0.0000019299       13.68
      189        PCG       F         0.15E-01      0.0000023141       13.75
      190        PCG       F         0.13E-01      0.0000023413       13.83
      191        PCG       F         0.13E-01      0.0000018994       13.90
      192        PCG       F         0.14E-01      0.0000020122       13.97
      193        PCG       F         0.14E-01      0.0000020249       14.04
      194        PCG       F         0.16E-01      0.0000023436       14.11
      195        PCG       F         0.15E-01      0.0000027336       14.18
      196        PCG       F         0.12E-01      0.0000019810       14.25
      197        PCG       F         0.14E-01      0.0000017033       14.32
      198        PCG       F         0.14E-01      0.0000017793       14.39
      199        PCG       F         0.15E-01      0.0000019789       14.47
      200        PCG       F         0.13E-01      0.0000020017       14.55
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    7 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.3092367943        0.17
        2        PCG       F         0.20E-01      0.4657054264        0.24
        3        PCG       F         0.18E-01      0.6087537023        0.31
        4        PCG       F         0.16E-01      0.7707718260        0.39
        5        PCG       F         0.11E-01      0.4734467697        0.46
        6        PCG       F         0.92E-02      0.2508901593        0.53
        7        PCG       F         0.10E-01      0.1795575832        0.60
        8        PCG       F         0.14E-01      0.1960630856        0.67
        9        PCG       F         0.16E-01      0.2459488626        0.74
       10        PCG       F         0.15E-01      0.2154924612        0.81
       11        PCG       F         0.12E-01      0.1634697340        0.88
       12        PCG       F         0.12E-01      0.1361248422        0.96
       13        PCG       F         0.12E-01      0.1299836600        1.03
       14        PCG       F         0.16E-01      0.1667294712        1.10
       15        PCG       F         0.13E-01      0.1571432216        1.17
       16        PCG       F         0.15E-01      0.1119183230        1.24
       17        PCG       F         0.11E-01      0.0659748221        1.31
       18        PCG       F         0.15E-01      0.0603545950        1.38
       19        PCG       F         0.13E-01      0.0588529718        1.45
       20        PCG       F         0.13E-01      0.0615165743        1.53
       21        PCG       F         0.11E-01      0.0394889216        1.60
       22        PCG       F         0.10E-01      0.0251738420        1.67
       23        PCG       F         0.13E-01      0.0196995842        1.74
       24        PCG       F         0.14E-01      0.0155829697        1.81
       25        PCG       F         0.15E-01      0.0166319660        1.88
       26        PCG       F         0.12E-01      0.0104368203        1.95
       27        PCG       F         0.11E-01      0.0082655335        2.02
       28        PCG       F         0.11E-01      0.0056491822        2.10
       29        PCG       F         0.13E-01      0.0044553359        2.17
       30        PCG       F         0.15E-01      0.0045492152        2.24
       31        PCG       F         0.13E-01      0.0037252210        2.31
       32        PCG       F         0.12E-01      0.0023808948        2.38
       33        PCG       F         0.15E-01      0.0024505874        2.45
       34        PCG       F         0.12E-01      0.0018906280        2.52
       35        PCG       F         0.13E-01      0.0017729820        2.59
       36        PCG       F         0.12E-01      0.0014222398        2.67
       37        PCG       F         0.14E-01      0.0012572289        2.74
       38        PCG       F         0.11E-01      0.0009485741        2.81
       39        PCG       F         0.13E-01      0.0008084749        2.88
       40        PCG       F         0.12E-01      0.0007622489        2.95
       41        PCG       F         0.15E-01      0.0007594646        3.02
       42        PCG       F         0.13E-01      0.0006433390        3.10
       43        PCG       F         0.15E-01      0.0006386953        3.17
       44        PCG       F         0.12E-01      0.0004568168        3.24
       45        PCG       F         0.14E-01      0.0005002396        3.31
       46        PCG       F         0.13E-01      0.0005260675        3.38
       47        PCG       F         0.11E-01      0.0004002424        3.45
       48        PCG       F         0.12E-01      0.0003412440        3.53
       49        PCG       F         0.13E-01      0.0002656932        3.60
       50        PCG       F         0.15E-01      0.0002732305        3.67
       51        PCG       T         0.15E-01      0.0002745826        3.80
       52        PCG       F         0.14E-01      0.0002593624        3.87
       53        PCG       F         0.13E-01      0.0002300775        3.94
       54        PCG       F         0.13E-01      0.0002345400        4.01
       55        PCG       F         0.13E-01      0.0002575950        4.08
       56        PCG       F         0.13E-01      0.0002597403        4.15
       57        PCG       F         0.15E-01      0.0002625848        4.22
       58        PCG       F         0.15E-01      0.0002691643        4.30
       59        PCG       F         0.15E-01      0.0003042480        4.37
       60        PCG       F         0.14E-01      0.0003684384        4.44
       61        PCG       F         0.12E-01      0.0003977769        4.51
       62        PCG       F         0.14E-01      0.0004261874        4.58
       63        PCG       F         0.13E-01      0.0004300331        4.65
       64        PCG       F         0.17E-01      0.0004979994        4.72
       65        PCG       F         0.15E-01      0.0005256483        4.79
       66        PCG       F         0.15E-01      0.0006330390        4.87
       67        PCG       F         0.13E-01      0.0005466755        4.94
       68        PCG       F         0.15E-01      0.0005968233        5.01
       69        PCG       F         0.13E-01      0.0005201335        5.08
       70        PCG       F         0.16E-01      0.0005531873        5.15
       71        PCG       F         0.15E-01      0.0007046264        5.22
       72        PCG       F         0.12E-01      0.0007190432        5.29
       73        PCG       F         0.14E-01      0.0007131074        5.36
       74        PCG       F         0.14E-01      0.0008110121        5.43
       75        PCG       F         0.14E-01      0.0008285863        5.51
       76        PCG       F         0.15E-01      0.0008971315        5.58
       77        PCG       F         0.16E-01      0.0010623317        5.65
       78        PCG       F         0.12E-01      0.0011914458        5.72
       79        PCG       F         0.13E-01      0.0009660956        5.79
       80        PCG       F         0.17E-01      0.0012153770        5.86
       81        PCG       F         0.13E-01      0.0010503431        5.94
       82        PCG       F         0.15E-01      0.0011587685        6.01
       83        PCG       F         0.14E-01      0.0009337306        6.08
       84        PCG       F         0.16E-01      0.0008320246        6.15
       85        PCG       F         0.15E-01      0.0007088527        6.22
       86        PCG       F         0.15E-01      0.0006783493        6.29
       87        PCG       F         0.14E-01      0.0005934958        6.37
       88        PCG       F         0.15E-01      0.0005619874        6.44
       89        PCG       F         0.13E-01      0.0005360161        6.51
       90        PCG       F         0.12E-01      0.0004436106        6.58
       91        PCG       F         0.12E-01      0.0004020806        6.65
       92        PCG       F         0.15E-01      0.0003829418        6.72
       93        PCG       F         0.13E-01      0.0003238234        6.79
       94        PCG       F         0.14E-01      0.0003556651        6.87
       95        PCG       F         0.12E-01      0.0003624042        6.94
       96        PCG       F         0.13E-01      0.0003803571        7.01
       97        PCG       F         0.15E-01      0.0004429855        7.08
       98        PCG       F         0.13E-01      0.0003949440        7.15
       99        PCG       F         0.14E-01      0.0003673175        7.22
      100        PCG       F         0.16E-01      0.0004067106        7.29
      101        PCG       T         0.17E-01      0.0004641548        7.42
      102        PCG       F         0.14E-01      0.0004105388        7.49
      103        PCG       F         0.15E-01      0.0003642938        7.56
      104        PCG       F         0.12E-01      0.0003298109        7.63
      105        PCG       F         0.11E-01      0.0003389442        7.71
      106        PCG       F         0.13E-01      0.0002939597        7.78
      107        PCG       F         0.15E-01      0.0003236040        7.85
      108        PCG       F         0.14E-01      0.0003025846        7.92
      109        PCG       F         0.15E-01      0.0002581746        7.99
      110        PCG       F         0.14E-01      0.0002188288        8.06
      111        PCG       F         0.14E-01      0.0002063939        8.13
      112        PCG       F         0.17E-01      0.0002502491        8.20
      113        PCG       F         0.15E-01      0.0002278750        8.27
      114        PCG       F         0.15E-01      0.0002174920        8.35
      115        PCG       F         0.13E-01      0.0001967533        8.42
      116        PCG       F         0.16E-01      0.0002259566        8.49
      117        PCG       F         0.17E-01      0.0002500519        8.56
      118        PCG       F         0.15E-01      0.0002376155        8.63
      119        PCG       F         0.14E-01      0.0001783638        8.70
      120        PCG       F         0.14E-01      0.0001534135        8.77
      121        PCG       F         0.16E-01      0.0001808225        8.84
      122        PCG       F         0.14E-01      0.0001604540        8.92
      123        PCG       F         0.13E-01      0.0001633470        8.99
      124        PCG       F         0.12E-01      0.0001322594        9.06
      125        PCG       F         0.12E-01      0.0001098486        9.13
      126        PCG       F         0.13E-01      0.0000923871        9.20
      127        PCG       F         0.16E-01      0.0000931223        9.27
      128        PCG       F         0.16E-01      0.0001069108        9.34
      129        PCG       F         0.12E-01      0.0000967050        9.41
      130        PCG       F         0.11E-01      0.0000815530        9.48
      131        PCG       F         0.13E-01      0.0000812194        9.56
      132        PCG       F         0.15E-01      0.0001059892        9.63
      133        PCG       F         0.14E-01      0.0000921867        9.70
      134        PCG       F         0.15E-01      0.0000795154        9.77
      135        PCG       F         0.15E-01      0.0000771565        9.85
      136        PCG       F         0.15E-01      0.0000974199        9.92
      137        PCG       F         0.16E-01      0.0001090271        9.99
      138        PCG       F         0.14E-01      0.0001246368       10.06
      139        PCG       F         0.11E-01      0.0001019197       10.13
      140        PCG       F         0.14E-01      0.0001016648       10.20
      141        PCG       F         0.12E-01      0.0000890686       10.27
      142        PCG       F         0.16E-01      0.0000967876       10.35
      143        PCG       F         0.16E-01      0.0001039691       10.42
      144        PCG       F         0.14E-01      0.0000984088       10.49
      145        PCG       F         0.12E-01      0.0000974227       10.56
      146        PCG       F         0.13E-01      0.0000994684       10.63
      147        PCG       F         0.13E-01      0.0001033076       10.70
      148        PCG       F         0.14E-01      0.0001071066       10.77
      149        PCG       F         0.18E-01      0.0001190214       10.84
      150        PCG       F         0.14E-01      0.0001050767       10.92
      151        PCG       T         0.15E-01      0.0001045505       11.04
      152        PCG       F         0.12E-01      0.0001056188       11.12
      153        PCG       F         0.12E-01      0.0001016616       11.19
      154        PCG       F         0.14E-01      0.0001080764       11.26
      155        PCG       F         0.14E-01      0.0001095554       11.33
      156        PCG       F         0.13E-01      0.0001036190       11.40
      157        PCG       F         0.13E-01      0.0000979631       11.47
      158        PCG       F         0.13E-01      0.0001063229       11.54
      159        PCG       F         0.12E-01      0.0000889354       11.62
      160        PCG       F         0.13E-01      0.0000763657       11.69
      161        PCG       F         0.15E-01      0.0000695049       11.76
      162        PCG       F         0.16E-01      0.0000703870       11.83
      163        PCG       F         0.15E-01      0.0000706083       11.90
      164        PCG       F         0.13E-01      0.0000618979       11.97
      165        PCG       F         0.14E-01      0.0000524982       12.05
      166        PCG       F         0.18E-01      0.0000638740       12.12
      167        PCG       F         0.15E-01      0.0000694444       12.19
      168        PCG       F         0.12E-01      0.0000714095       12.26
      169        PCG       F         0.12E-01      0.0000607076       12.33
      170        PCG       F         0.13E-01      0.0000501582       12.40
      171        PCG       F         0.14E-01      0.0000545201       12.48
      172        PCG       F         0.14E-01      0.0000539355       12.55
      173        PCG       F         0.15E-01      0.0000577625       12.62
      174        PCG       F         0.13E-01      0.0000539919       12.69
      175        PCG       F         0.14E-01      0.0000560350       12.76
      176        PCG       F         0.12E-01      0.0000510587       12.83
      177        PCG       F         0.15E-01      0.0000566989       12.91
      178        PCG       F         0.12E-01      0.0000490300       12.98
      179        PCG       F         0.16E-01      0.0000573342       13.05
      180        PCG       F         0.14E-01      0.0000440951       13.12
      181        PCG       F         0.15E-01      0.0000441711       13.19
      182        PCG       F         0.14E-01      0.0000466578       13.26
      183        PCG       F         0.14E-01      0.0000588370       13.34
      184        PCG       F         0.13E-01      0.0000606376       13.41
      185        PCG       F         0.12E-01      0.0000450522       13.48
      186        PCG       F         0.12E-01      0.0000406001       13.55
      187        PCG       F         0.13E-01      0.0000420541       13.62
      188        PCG       F         0.15E-01      0.0000458099       13.70
      189        PCG       F         0.18E-01      0.0000620189       13.77
      190        PCG       F         0.12E-01      0.0000595494       13.84
      191        PCG       F         0.12E-01      0.0000463118       13.91
      192        PCG       F         0.13E-01      0.0000462877       13.98
      193        PCG       F         0.13E-01      0.0000446281       14.05
      194        PCG       F         0.14E-01      0.0000492761       14.13
      195        PCG       F         0.13E-01      0.0000480876       14.20
      196        PCG       F         0.13E-01      0.0000319525       14.27
      197        PCG       F         0.14E-01      0.0000258645       14.34
      198        PCG       F         0.15E-01      0.0000249314       14.41
      199        PCG       F         0.16E-01      0.0000268132       14.49
      200        PCG       F         0.14E-01      0.0000252568       14.56
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    8 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2171347884        0.17
        2        PCG       F         0.20E-01      0.3266106281        0.24
        3        PCG       F         0.18E-01      0.4268685916        0.32
        4        PCG       F         0.16E-01      0.5430435781        0.39
        5        PCG       F         0.11E-01      0.3348447093        0.46
        6        PCG       F         0.92E-02      0.1757675725        0.53
        7        PCG       F         0.10E-01      0.1252696935        0.60
        8        PCG       F         0.14E-01      0.1374921307        0.67
        9        PCG       F         0.16E-01      0.1730358920        0.75
       10        PCG       F         0.15E-01      0.1520580467        0.82
       11        PCG       F         0.12E-01      0.1147097155        0.89
       12        PCG       F         0.12E-01      0.0955678697        0.96
       13        PCG       F         0.12E-01      0.0910968431        1.03
       14        PCG       F         0.16E-01      0.1169546963        1.10
       15        PCG       F         0.13E-01      0.1103515441        1.18
       16        PCG       F         0.15E-01      0.0788608271        1.25
       17        PCG       F         0.11E-01      0.0462217369        1.32
       18        PCG       F         0.15E-01      0.0411794760        1.39
       19        PCG       F         0.14E-01      0.0391452058        1.47
       20        PCG       F         0.14E-01      0.0406485614        1.54
       21        PCG       F         0.11E-01      0.0259032661        1.61
       22        PCG       F         0.10E-01      0.0187408515        1.68
       23        PCG       F         0.12E-01      0.0144331356        1.75
       24        PCG       F         0.13E-01      0.0111894318        1.82
       25        PCG       F         0.15E-01      0.0120222654        1.90
       26        PCG       F         0.12E-01      0.0076671175        1.97
       27        PCG       F         0.10E-01      0.0061373246        2.04
       28        PCG       F         0.11E-01      0.0041582035        2.11
       29        PCG       F         0.13E-01      0.0032807709        2.18
       30        PCG       F         0.15E-01      0.0033677562        2.25
       31        PCG       F         0.13E-01      0.0028298900        2.33
       32        PCG       F         0.12E-01      0.0018478682        2.40
       33        PCG       F         0.16E-01      0.0018863984        2.47
       34        PCG       F         0.13E-01      0.0015055165        2.54
       35        PCG       F         0.15E-01      0.0014549935        2.61
       36        PCG       F         0.12E-01      0.0013301527        2.68
       37        PCG       F         0.13E-01      0.0011354362        2.76
       38        PCG       F         0.11E-01      0.0008841151        2.83
       39        PCG       F         0.14E-01      0.0007467407        2.90
       40        PCG       F         0.15E-01      0.0008681382        2.97
       41        PCG       F         0.14E-01      0.0009045644        3.05
       42        PCG       F         0.13E-01      0.0008072023        3.12
       43        PCG       F         0.15E-01      0.0007976218        3.19
       44        PCG       F         0.12E-01      0.0006315132        3.26
       45        PCG       F         0.15E-01      0.0007621151        3.34
       46        PCG       F         0.14E-01      0.0008174883        3.41
       47        PCG       F         0.12E-01      0.0006678285        3.48
       48        PCG       F         0.13E-01      0.0006351018        3.55
       49        PCG       F         0.13E-01      0.0005597460        3.62
       50        PCG       F         0.15E-01      0.0006329374        3.70
       51        PCG       T         0.15E-01      0.0006650429        3.82
       52        PCG       F         0.15E-01      0.0006649034        3.90
       53        PCG       F         0.14E-01      0.0006534362        3.97
       54        PCG       F         0.15E-01      0.0007437847        4.04
       55        PCG       F         0.16E-01      0.0008176391        4.11
       56        PCG       F         0.16E-01      0.0009753510        4.18
       57        PCG       F         0.15E-01      0.0011147912        4.25
       58        PCG       F         0.12E-01      0.0012062743        4.33
       59        PCG       F         0.13E-01      0.0012526820        4.40
       60        PCG       F         0.15E-01      0.0013720316        4.47
       61        PCG       F         0.15E-01      0.0016407063        4.54
       62        PCG       F         0.15E-01      0.0015723309        4.61
       63        PCG       F         0.15E-01      0.0018535675        4.68
       64        PCG       F         0.14E-01      0.0018976894        4.76
       65        PCG       F         0.14E-01      0.0019624721        4.83
       66        PCG       F         0.15E-01      0.0021114361        4.90
       67        PCG       F         0.12E-01      0.0018649896        4.97
       68        PCG       F         0.14E-01      0.0018760934        5.04
       69        PCG       F         0.12E-01      0.0016560554        5.11
       70        PCG       F         0.14E-01      0.0015690391        5.19
       71        PCG       F         0.16E-01      0.0018321307        5.26
       72        PCG       F         0.13E-01      0.0019294450        5.33
       73        PCG       F         0.13E-01      0.0017545704        5.40
       74        PCG       F         0.14E-01      0.0019622094        5.47
       75        PCG       F         0.13E-01      0.0019725410        5.54
       76        PCG       F         0.13E-01      0.0019125338        5.62
       77        PCG       F         0.16E-01      0.0018148708        5.69
       78        PCG       F         0.18E-01      0.0018580077        5.76
       79        PCG       F         0.14E-01      0.0018654624        5.83
       80        PCG       F         0.16E-01      0.0018970189        5.90
       81        PCG       F         0.13E-01      0.0017481403        5.97
       82        PCG       F         0.15E-01      0.0016281696        6.05
       83        PCG       F         0.12E-01      0.0016462910        6.12
       84        PCG       F         0.11E-01      0.0013520748        6.19
       85        PCG       F         0.13E-01      0.0010594186        6.26
       86        PCG       F         0.15E-01      0.0010319161        6.33
       87        PCG       F         0.14E-01      0.0009618861        6.41
       88        PCG       F         0.14E-01      0.0009410040        6.48
       89        PCG       F         0.13E-01      0.0009199902        6.55
       90        PCG       F         0.12E-01      0.0008036931        6.62
       91        PCG       F         0.12E-01      0.0007912101        6.69
       92        PCG       F         0.16E-01      0.0007891800        6.77
       93        PCG       F         0.14E-01      0.0007250675        6.84
       94        PCG       F         0.15E-01      0.0008825678        6.91
       95        PCG       F         0.12E-01      0.0009269757        6.98
       96        PCG       F         0.13E-01      0.0009584080        7.05
       97        PCG       F         0.17E-01      0.0011017655        7.12
       98        PCG       F         0.13E-01      0.0010633511        7.20
       99        PCG       F         0.13E-01      0.0009634984        7.27
      100        PCG       F         0.15E-01      0.0010086383        7.34
      101        PCG       T         0.18E-01      0.0010488512        7.47
      102        PCG       F         0.15E-01      0.0009424272        7.54
      103        PCG       F         0.14E-01      0.0007370698        7.61
      104        PCG       F         0.13E-01      0.0005927398        7.68
      105        PCG       F         0.16E-01      0.0006581669        7.76
      106        PCG       F         0.12E-01      0.0006422887        7.83
      107        PCG       F         0.13E-01      0.0006837871        7.90
      108        PCG       F         0.12E-01      0.0006055440        7.97
      109        PCG       F         0.13E-01      0.0004662996        8.04
      110        PCG       F         0.14E-01      0.0003734528        8.12
      111        PCG       F         0.15E-01      0.0003805484        8.19
      112        PCG       F         0.17E-01      0.0004569876        8.26
      113        PCG       F         0.13E-01      0.0004170587        8.33
      114        PCG       F         0.15E-01      0.0003598588        8.40
      115        PCG       F         0.15E-01      0.0003429453        8.47
      116        PCG       F         0.16E-01      0.0004169099        8.55
      117        PCG       F         0.16E-01      0.0004213689        8.62
      118        PCG       F         0.15E-01      0.0003804962        8.69
      119        PCG       F         0.13E-01      0.0002987584        8.76
      120        PCG       F         0.13E-01      0.0002766779        8.83
      121        PCG       F         0.15E-01      0.0003341284        8.91
      122        PCG       F         0.13E-01      0.0002987384        8.98
      123        PCG       F         0.12E-01      0.0002896432        9.05
      124        PCG       F         0.13E-01      0.0002295407        9.12
      125        PCG       F         0.15E-01      0.0002044496        9.19
      126        PCG       F         0.15E-01      0.0002082015        9.27
      127        PCG       F         0.16E-01      0.0002276146        9.34
      128        PCG       F         0.16E-01      0.0002442330        9.41
      129        PCG       F         0.15E-01      0.0002043224        9.48
      130        PCG       F         0.15E-01      0.0002162232        9.55
      131        PCG       F         0.14E-01      0.0002579620        9.63
      132        PCG       F         0.17E-01      0.0002962474        9.70
      133        PCG       F         0.14E-01      0.0002882245        9.77
      134        PCG       F         0.12E-01      0.0002771289        9.84
      135        PCG       F         0.12E-01      0.0002436794        9.91
      136        PCG       F         0.16E-01      0.0003197595        9.99
      137        PCG       F         0.14E-01      0.0003272394       10.06
      138        PCG       F         0.15E-01      0.0003007573       10.13
      139        PCG       F         0.13E-01      0.0002890544       10.20
      140        PCG       F         0.12E-01      0.0002638473       10.27
      141        PCG       F         0.11E-01      0.0002543630       10.35
      142        PCG       F         0.14E-01      0.0002507023       10.42
      143        PCG       F         0.15E-01      0.0002350466       10.49
      144        PCG       F         0.15E-01      0.0001929385       10.56
      145        PCG       F         0.15E-01      0.0001995141       10.63
      146        PCG       F         0.14E-01      0.0002016118       10.70
      147        PCG       F         0.15E-01      0.0001892564       10.78
      148        PCG       F         0.17E-01      0.0002473862       10.85
      149        PCG       F         0.12E-01      0.0002272457       10.92
      150        PCG       F         0.11E-01      0.0001910468       10.99
      151        PCG       T         0.13E-01      0.0001577203       11.12
      152        PCG       F         0.14E-01      0.0001605518       11.19
      153        PCG       F         0.13E-01      0.0001645531       11.26
      154        PCG       F         0.14E-01      0.0001657914       11.34
      155        PCG       F         0.13E-01      0.0001684097       11.41
      156        PCG       F         0.12E-01      0.0001578684       11.48
      157        PCG       F         0.13E-01      0.0001377485       11.55
      158        PCG       F         0.15E-01      0.0001377177       11.62
      159        PCG       F         0.13E-01      0.0001275972       11.70
      160        PCG       F         0.13E-01      0.0001291267       11.77
      161        PCG       F         0.12E-01      0.0001310454       11.84
      162        PCG       F         0.13E-01      0.0001152141       11.91
      163        PCG       F         0.16E-01      0.0001112484       11.98
      164        PCG       F         0.15E-01      0.0001150673       12.05
      165        PCG       F         0.13E-01      0.0001125218       12.13
      166        PCG       F         0.16E-01      0.0001328062       12.20
      167        PCG       F         0.14E-01      0.0001446507       12.27
      168        PCG       F         0.12E-01      0.0001485731       12.34
      169        PCG       F         0.13E-01      0.0001263645       12.41
      170        PCG       F         0.13E-01      0.0001154341       12.48
      171        PCG       F         0.14E-01      0.0001291047       12.56
      172        PCG       F         0.15E-01      0.0001289093       12.63
      173        PCG       F         0.16E-01      0.0001464035       12.70
      174        PCG       F         0.12E-01      0.0001382986       12.77
      175        PCG       F         0.13E-01      0.0001341413       12.84
      176        PCG       F         0.12E-01      0.0001282239       12.91
      177        PCG       F         0.16E-01      0.0001283179       12.99
      178        PCG       F         0.14E-01      0.0001169248       13.06
      179        PCG       F         0.17E-01      0.0001437828       13.13
      180        PCG       F         0.12E-01      0.0001081887       13.20
      181        PCG       F         0.15E-01      0.0001061040       13.27
      182        PCG       F         0.13E-01      0.0001210159       13.35
      183        PCG       F         0.12E-01      0.0001267774       13.42
      184        PCG       F         0.15E-01      0.0001229261       13.49
      185        PCG       F         0.13E-01      0.0000910426       13.56
      186        PCG       F         0.13E-01      0.0000797018       13.63
      187        PCG       F         0.16E-01      0.0000871292       13.71
      188        PCG       F         0.15E-01      0.0001091277       13.78
      189        PCG       F         0.15E-01      0.0001100170       13.85
      190        PCG       F         0.14E-01      0.0001089433       13.92
      191        PCG       F         0.10E-01      0.0000860665       13.99
      192        PCG       F         0.12E-01      0.0000769054       14.08
      193        PCG       F         0.14E-01      0.0000725838       14.15
      194        PCG       F         0.15E-01      0.0000754001       14.22
      195        PCG       F         0.15E-01      0.0000769506       14.30
      196        PCG       F         0.11E-01      0.0000518242       14.37
      197        PCG       F         0.13E-01      0.0000406715       14.44
      198        PCG       F         0.15E-01      0.0000431078       14.51
      199        PCG       F         0.15E-01      0.0000454750       14.58
      200        PCG       F         0.14E-01      0.0000467405       14.65
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-    9 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0055986669        0.17
        2        PCG       F         0.19E-01      0.0084586692        0.24
        3        PCG       F         0.17E-01      0.0112927839        0.31
        4        PCG       F         0.15E-01      0.0143894462        0.39
        5        PCG       F         0.11E-01      0.0090670710        0.46
        6        PCG       F         0.94E-02      0.0045250938        0.53
        7        PCG       F         0.11E-01      0.0031480833        0.60
        8        PCG       F         0.14E-01      0.0035169068        0.67
        9        PCG       F         0.16E-01      0.0045294937        0.74
       10        PCG       F         0.14E-01      0.0042528476        0.81
       11        PCG       F         0.10E-01      0.0031157032        0.88
       12        PCG       F         0.12E-01      0.0024713962        0.96
       13        PCG       F         0.12E-01      0.0022232806        1.03
       14        PCG       F         0.17E-01      0.0029652281        1.10
       15        PCG       F         0.13E-01      0.0027773504        1.17
       16        PCG       F         0.15E-01      0.0020635033        1.24
       17        PCG       F         0.11E-01      0.0012306091        1.31
       18        PCG       F         0.14E-01      0.0011657742        1.38
       19        PCG       F         0.12E-01      0.0010788018        1.45
       20        PCG       F         0.13E-01      0.0010660414        1.53
       21        PCG       F         0.12E-01      0.0007202421        1.60
       22        PCG       F         0.10E-01      0.0004773847        1.67
       23        PCG       F         0.12E-01      0.0003929704        1.74
       24        PCG       F         0.12E-01      0.0003240140        1.81
       25        PCG       F         0.12E-01      0.0003123565        1.88
       26        PCG       F         0.13E-01      0.0002200327        1.95
       27        PCG       F         0.10E-01      0.0001545799        2.02
       28        PCG       F         0.12E-01      0.0001185122        2.09
       29        PCG       F         0.11E-01      0.0000925842        2.16
       30        PCG       F         0.13E-01      0.0000852379        2.24
       31        PCG       F         0.15E-01      0.0000705205        2.31
       32        PCG       F         0.14E-01      0.0000486194        2.38
       33        PCG       F         0.15E-01      0.0000515165        2.45
       34        PCG       F         0.13E-01      0.0000393034        2.52
       35        PCG       F         0.14E-01      0.0000379659        2.59
       36        PCG       F         0.12E-01      0.0000320368        2.66
       37        PCG       F         0.13E-01      0.0000313543        2.73
       38        PCG       F         0.11E-01      0.0000223842        2.81
       39        PCG       F         0.14E-01      0.0000201600        2.88
       40        PCG       F         0.13E-01      0.0000187239        2.95
       41        PCG       F         0.17E-01      0.0000204449        3.02
       42        PCG       F         0.14E-01      0.0000185747        3.09
       43        PCG       F         0.15E-01      0.0000197037        3.16
       44        PCG       F         0.11E-01      0.0000148409        3.23
       45        PCG       F         0.13E-01      0.0000166579        3.30
       46        PCG       F         0.14E-01      0.0000178668        3.38
       47        PCG       F         0.12E-01      0.0000142544        3.45
       48        PCG       F         0.13E-01      0.0000132541        3.52
       49        PCG       F         0.13E-01      0.0000113552        3.60
       50        PCG       F         0.14E-01      0.0000128188        3.67
       51        PCG       T         0.13E-01      0.0000139587        3.79
       52        PCG       F         0.12E-01      0.0000131697        3.87
       53        PCG       F         0.13E-01      0.0000119178        3.94
       54        PCG       F         0.14E-01      0.0000121844        4.01
       55        PCG       F         0.14E-01      0.0000136075        4.08
       56        PCG       F         0.14E-01      0.0000144512        4.15
       57        PCG       F         0.15E-01      0.0000165637        4.22
       58        PCG       F         0.13E-01      0.0000174761        4.29
       59        PCG       F         0.12E-01      0.0000171584        4.37
       60        PCG       F         0.14E-01      0.0000186591        4.44
       61        PCG       F         0.14E-01      0.0000199657        4.51
       62        PCG       F         0.14E-01      0.0000220530        4.58
       63        PCG       F         0.14E-01      0.0000197541        4.65
       64        PCG       F         0.16E-01      0.0000223760        4.72
       65        PCG       F         0.14E-01      0.0000207115        4.79
       66        PCG       F         0.15E-01      0.0000227163        4.86
       67        PCG       F         0.14E-01      0.0000203484        4.93
       68        PCG       F         0.12E-01      0.0000210466        5.01
       69        PCG       F         0.12E-01      0.0000169350        5.08
       70        PCG       F         0.13E-01      0.0000160493        5.15
       71        PCG       F         0.14E-01      0.0000159299        5.22
       72        PCG       F         0.16E-01      0.0000168547        5.29
       73        PCG       F         0.14E-01      0.0000189309        5.36
       74        PCG       F         0.11E-01      0.0000177001        5.43
       75        PCG       F         0.14E-01      0.0000172687        5.50
       76        PCG       F         0.14E-01      0.0000175783        5.57
       77        PCG       F         0.15E-01      0.0000190629        5.64
       78        PCG       F         0.14E-01      0.0000182329        5.72
       79        PCG       F         0.16E-01      0.0000157677        5.79
       80        PCG       F         0.17E-01      0.0000192741        5.86
       81        PCG       F         0.13E-01      0.0000161713        5.93
       82        PCG       F         0.15E-01      0.0000174270        6.00
       83        PCG       F         0.14E-01      0.0000142777        6.07
       84        PCG       F         0.16E-01      0.0000134945        6.14
       85        PCG       F         0.13E-01      0.0000132949        6.21
       86        PCG       F         0.11E-01      0.0000126160        6.29
       87        PCG       F         0.13E-01      0.0000111276        6.36
       88        PCG       F         0.15E-01      0.0000111666        6.43
       89        PCG       F         0.15E-01      0.0000106500        6.50
       90        PCG       F         0.16E-01      0.0000103269        6.57
       91        PCG       F         0.14E-01      0.0000105983        6.64
       92        PCG       F         0.17E-01      0.0000120071        6.71
       93        PCG       F         0.14E-01      0.0000116916        6.78
       94        PCG       F         0.15E-01      0.0000144451        6.85
       95        PCG       F         0.12E-01      0.0000155840        6.93
       96        PCG       F         0.14E-01      0.0000172966        7.00
       97        PCG       F         0.16E-01      0.0000212014        7.07
       98        PCG       F         0.13E-01      0.0000193084        7.14
       99        PCG       F         0.15E-01      0.0000182401        7.21
      100        PCG       F         0.16E-01      0.0000200001        7.28
      101        PCG       T         0.17E-01      0.0000227928        7.41
      102        PCG       F         0.16E-01      0.0000229251        7.48
      103        PCG       F         0.14E-01      0.0000187295        7.55
      104        PCG       F         0.13E-01      0.0000172043        7.62
      105        PCG       F         0.11E-01      0.0000179158        7.69
      106        PCG       F         0.13E-01      0.0000165618        7.76
      107        PCG       F         0.15E-01      0.0000189931        7.84
      108        PCG       F         0.14E-01      0.0000184506        7.91
      109        PCG       F         0.15E-01      0.0000157818        7.98
      110        PCG       F         0.14E-01      0.0000136941        8.05
      111        PCG       F         0.14E-01      0.0000138957        8.12
      112        PCG       F         0.17E-01      0.0000172815        8.19
      113        PCG       F         0.15E-01      0.0000167628        8.26
      114        PCG       F         0.15E-01      0.0000158044        8.33
      115        PCG       F         0.14E-01      0.0000153542        8.40
      116        PCG       F         0.16E-01      0.0000171546        8.48
      117        PCG       F         0.18E-01      0.0000198003        8.55
      118        PCG       F         0.15E-01      0.0000176811        8.62
      119        PCG       F         0.14E-01      0.0000144874        8.69
      120        PCG       F         0.14E-01      0.0000134961        8.76
      121        PCG       F         0.14E-01      0.0000173237        8.83
      122        PCG       F         0.13E-01      0.0000158306        8.90
      123        PCG       F         0.12E-01      0.0000135596        8.97
      124        PCG       F         0.14E-01      0.0000127000        9.04
      125        PCG       F         0.14E-01      0.0000118680        9.12
      126        PCG       F         0.13E-01      0.0000117472        9.19
      127        PCG       F         0.13E-01      0.0000131461        9.26
      128        PCG       F         0.12E-01      0.0000131132        9.33
      129        PCG       F         0.15E-01      0.0000118189        9.40
      130        PCG       F         0.14E-01      0.0000103594        9.47
      131        PCG       F         0.14E-01      0.0000113014        9.54
      132        PCG       F         0.15E-01      0.0000125664        9.61
      133        PCG       F         0.17E-01      0.0000112041        9.69
      134        PCG       F         0.15E-01      0.0000097243        9.76
      135        PCG       F         0.13E-01      0.0000098542        9.83
      136        PCG       F         0.12E-01      0.0000103743        9.90
      137        PCG       F         0.14E-01      0.0000104174        9.97
      138        PCG       F         0.14E-01      0.0000098816       10.04
      139        PCG       F         0.13E-01      0.0000072312       10.11
      140        PCG       F         0.14E-01      0.0000069725       10.18
      141        PCG       F         0.11E-01      0.0000056689       10.26
      142        PCG       F         0.13E-01      0.0000059389       10.33
      143        PCG       F         0.12E-01      0.0000053857       10.40
      144        PCG       F         0.13E-01      0.0000042411       10.47
      145        PCG       F         0.14E-01      0.0000033793       10.54
      146        PCG       F         0.15E-01      0.0000033704       10.61
      147        PCG       F         0.13E-01      0.0000036152       10.68
      148        PCG       F         0.12E-01      0.0000031832       10.76
      149        PCG       F         0.13E-01      0.0000034512       10.83
      150        PCG       F         0.12E-01      0.0000024639       10.90
      151        PCG       T         0.14E-01      0.0000021433       11.03
      152        PCG       F         0.14E-01      0.0000017779       11.10
      153        PCG       F         0.15E-01      0.0000015824       11.17
      154        PCG       F         0.14E-01      0.0000015946       11.24
      155        PCG       F         0.13E-01      0.0000014469       11.31
      156        PCG       F         0.13E-01      0.0000014360       11.38
      157        PCG       F         0.12E-01      0.0000012566       11.45
      158        PCG       F         0.12E-01      0.0000011235       11.52
      159        PCG       F         0.13E-01      0.0000008955       11.60
  The linear solver converged in  159 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   10 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0083274283        0.17
        2        PCG       F         0.20E-01      0.0125394191        0.24
        3        PCG       F         0.18E-01      0.0163939024        0.32
        4        PCG       F         0.16E-01      0.0207616383        0.39
        5        PCG       F         0.11E-01      0.0127437060        0.46
        6        PCG       F         0.92E-02      0.0067563984        0.53
        7        PCG       F         0.10E-01      0.0048371140        0.61
        8        PCG       F         0.14E-01      0.0052776357        0.68
        9        PCG       F         0.16E-01      0.0066215487        0.75
       10        PCG       F         0.15E-01      0.0057997128        0.82
       11        PCG       F         0.12E-01      0.0043976459        0.89
       12        PCG       F         0.12E-01      0.0036607481        0.96
       13        PCG       F         0.12E-01      0.0035065350        1.03
       14        PCG       F         0.16E-01      0.0044942003        1.11
       15        PCG       F         0.13E-01      0.0042347927        1.18
       16        PCG       F         0.15E-01      0.0030130474        1.25
       17        PCG       F         0.11E-01      0.0017775511        1.32
       18        PCG       F         0.15E-01      0.0016267894        1.39
       19        PCG       F         0.13E-01      0.0015868148        1.46
       20        PCG       F         0.13E-01      0.0016580378        1.53
       21        PCG       F         0.11E-01      0.0010644528        1.60
       22        PCG       F         0.10E-01      0.0006779131        1.68
       23        PCG       F         0.13E-01      0.0005304314        1.75
       24        PCG       F         0.14E-01      0.0004179208        1.82
       25        PCG       F         0.15E-01      0.0004415337        1.89
       26        PCG       F         0.12E-01      0.0002682904        1.96
       27        PCG       F         0.11E-01      0.0002204115        2.03
       28        PCG       F         0.11E-01      0.0001551995        2.10
       29        PCG       F         0.12E-01      0.0001213383        2.18
       30        PCG       F         0.14E-01      0.0001225274        2.25
       31        PCG       F         0.13E-01      0.0001003152        2.32
       32        PCG       F         0.12E-01      0.0000643897        2.39
       33        PCG       F         0.15E-01      0.0000673578        2.46
       34        PCG       F         0.11E-01      0.0000548181        2.54
       35        PCG       F         0.12E-01      0.0000519336        2.61
       36        PCG       F         0.11E-01      0.0000385736        2.68
       37        PCG       F         0.14E-01      0.0000342324        2.75
       38        PCG       F         0.12E-01      0.0000246978        2.82
       39        PCG       F         0.15E-01      0.0000209664        2.89
       40        PCG       F         0.13E-01      0.0000213228        2.96
       41        PCG       F         0.15E-01      0.0000217336        3.03
       42        PCG       F         0.12E-01      0.0000192897        3.10
       43        PCG       F         0.13E-01      0.0000197262        3.18
       44        PCG       F         0.11E-01      0.0000132795        3.25
       45        PCG       F         0.13E-01      0.0000133220        3.32
       46        PCG       F         0.15E-01      0.0000140317        3.39
       47        PCG       F         0.13E-01      0.0000112368        3.46
       48        PCG       F         0.12E-01      0.0000104393        3.53
       49        PCG       F         0.12E-01      0.0000084042        3.61
       50        PCG       F         0.13E-01      0.0000084061        3.69
       51        PCG       T         0.14E-01      0.0000083525        3.81
       52        PCG       F         0.14E-01      0.0000076959        3.89
       53        PCG       F         0.14E-01      0.0000067353        3.96
       54        PCG       F         0.14E-01      0.0000068250        4.03
       55        PCG       F         0.15E-01      0.0000079041        4.10
       56        PCG       F         0.13E-01      0.0000083512        4.17
       57        PCG       F         0.14E-01      0.0000086504        4.24
       58        PCG       F         0.14E-01      0.0000090881        4.31
       59        PCG       F         0.13E-01      0.0000098228        4.39
       60        PCG       F         0.14E-01      0.0000107592        4.46
       61        PCG       F         0.15E-01      0.0000116369        4.53
       62        PCG       F         0.17E-01      0.0000133399        4.60
       63        PCG       F         0.14E-01      0.0000138939        4.67
       64        PCG       F         0.16E-01      0.0000166277        4.74
       65        PCG       F         0.13E-01      0.0000181994        4.81
       66        PCG       F         0.13E-01      0.0000206896        4.88
       67        PCG       F         0.13E-01      0.0000176242        4.96
       68        PCG       F         0.15E-01      0.0000187195        5.03
       69        PCG       F         0.14E-01      0.0000162457        5.10
       70        PCG       F         0.16E-01      0.0000175081        5.17
       71        PCG       F         0.15E-01      0.0000208167        5.24
       72        PCG       F         0.14E-01      0.0000214184        5.31
       73        PCG       F         0.14E-01      0.0000229976        5.38
       74        PCG       F         0.13E-01      0.0000253480        5.45
       75        PCG       F         0.14E-01      0.0000248543        5.53
       76        PCG       F         0.15E-01      0.0000260230        5.60
       77        PCG       F         0.17E-01      0.0000292246        5.67
       78        PCG       F         0.15E-01      0.0000342392        5.74
       79        PCG       F         0.13E-01      0.0000296000        5.81
       80        PCG       F         0.17E-01      0.0000369979        5.88
       81        PCG       F         0.12E-01      0.0000329581        5.95
       82        PCG       F         0.13E-01      0.0000354254        6.03
       83        PCG       F         0.13E-01      0.0000272054        6.10
       84        PCG       F         0.16E-01      0.0000248297        6.17
       85        PCG       F         0.14E-01      0.0000218397        6.24
       86        PCG       F         0.13E-01      0.0000206254        6.31
       87        PCG       F         0.13E-01      0.0000178349        6.38
       88        PCG       F         0.13E-01      0.0000165628        6.45
       89        PCG       F         0.13E-01      0.0000141751        6.52
       90        PCG       F         0.14E-01      0.0000120100        6.60
       91        PCG       F         0.13E-01      0.0000110090        6.67
       92        PCG       F         0.16E-01      0.0000110078        6.74
       93        PCG       F         0.13E-01      0.0000095009        6.81
       94        PCG       F         0.14E-01      0.0000105688        6.88
       95        PCG       F         0.12E-01      0.0000108543        6.96
       96        PCG       F         0.13E-01      0.0000113995        7.03
       97        PCG       F         0.15E-01      0.0000133710        7.10
       98        PCG       F         0.13E-01      0.0000118378        7.17
       99        PCG       F         0.14E-01      0.0000110514        7.24
      100        PCG       F         0.16E-01      0.0000122203        7.31
      101        PCG       T         0.17E-01      0.0000138599        7.44
      102        PCG       F         0.14E-01      0.0000120916        7.51
      103        PCG       F         0.16E-01      0.0000101300        7.58
      104        PCG       F         0.14E-01      0.0000084487        7.66
      105        PCG       F         0.15E-01      0.0000096071        7.73
      106        PCG       F         0.13E-01      0.0000087338        7.80
      107        PCG       F         0.14E-01      0.0000102212        7.87
      108        PCG       F         0.11E-01      0.0000097662        7.94
      109        PCG       F         0.12E-01      0.0000076918        8.01
      110        PCG       F         0.13E-01      0.0000063329        8.08
      111        PCG       F         0.13E-01      0.0000058653        8.15
      112        PCG       F         0.17E-01      0.0000070683        8.23
      113        PCG       F         0.15E-01      0.0000064073        8.30
      114        PCG       F         0.15E-01      0.0000061044        8.37
      115        PCG       F         0.13E-01      0.0000054322        8.44
      116        PCG       F         0.16E-01      0.0000061972        8.51
      117        PCG       F         0.17E-01      0.0000068983        8.58
      118        PCG       F         0.15E-01      0.0000066591        8.65
      119        PCG       F         0.13E-01      0.0000053100        8.72
      120        PCG       F         0.12E-01      0.0000047912        8.80
      121        PCG       F         0.12E-01      0.0000048947        8.87
      122        PCG       F         0.14E-01      0.0000044562        8.94
      123        PCG       F         0.13E-01      0.0000039798        9.01
      124        PCG       F         0.14E-01      0.0000036588        9.08
      125        PCG       F         0.12E-01      0.0000032766        9.15
      126        PCG       F         0.12E-01      0.0000027880        9.22
      127        PCG       F         0.13E-01      0.0000027154        9.29
      128        PCG       F         0.14E-01      0.0000027515        9.36
      129        PCG       F         0.16E-01      0.0000024714        9.44
      130        PCG       F         0.14E-01      0.0000021254        9.51
      131        PCG       F         0.14E-01      0.0000022580        9.58
      132        PCG       F         0.15E-01      0.0000027529        9.65
      133        PCG       F         0.16E-01      0.0000027518        9.72
      134        PCG       F         0.13E-01      0.0000028703        9.79
      135        PCG       F         0.10E-01      0.0000024661        9.86
      136        PCG       F         0.14E-01      0.0000023736        9.93
      137        PCG       F         0.19E-01      0.0000031939       10.01
      138        PCG       F         0.14E-01      0.0000034808       10.08
      139        PCG       F         0.14E-01      0.0000032207       10.15
      140        PCG       F         0.12E-01      0.0000032734       10.22
      141        PCG       F         0.12E-01      0.0000027279       10.29
      142        PCG       F         0.14E-01      0.0000030647       10.36
      143        PCG       F         0.14E-01      0.0000032649       10.43
      144        PCG       F         0.14E-01      0.0000031888       10.50
      145        PCG       F         0.12E-01      0.0000030265       10.57
      146        PCG       F         0.12E-01      0.0000030779       10.65
      147        PCG       F         0.14E-01      0.0000029536       10.72
      148        PCG       F         0.16E-01      0.0000032026       10.79
      149        PCG       F         0.16E-01      0.0000040092       10.86
      150        PCG       F         0.14E-01      0.0000033493       10.93
      151        PCG       T         0.15E-01      0.0000033326       11.06
      152        PCG       F         0.14E-01      0.0000029634       11.13
      153        PCG       F         0.15E-01      0.0000032684       11.20
      154        PCG       F         0.13E-01      0.0000035355       11.27
      155        PCG       F         0.13E-01      0.0000034693       11.35
      156        PCG       F         0.14E-01      0.0000033060       11.42
      157        PCG       F         0.14E-01      0.0000030954       11.49
      158        PCG       F         0.14E-01      0.0000029779       11.56
      159        PCG       F         0.15E-01      0.0000026741       11.63
      160        PCG       F         0.15E-01      0.0000023949       11.70
      161        PCG       F         0.16E-01      0.0000022136       11.77
      162        PCG       F         0.16E-01      0.0000022442       11.84
      163        PCG       F         0.15E-01      0.0000022682       11.92
      164        PCG       F         0.13E-01      0.0000020091       11.99
      165        PCG       F         0.14E-01      0.0000017097       12.06
      166        PCG       F         0.18E-01      0.0000020944       12.13
      167        PCG       F         0.15E-01      0.0000022552       12.20
      168        PCG       F         0.12E-01      0.0000022473       12.27
      169        PCG       F         0.13E-01      0.0000019492       12.34
      170        PCG       F         0.13E-01      0.0000016564       12.41
      171        PCG       F         0.14E-01      0.0000018065       12.48
      172        PCG       F         0.14E-01      0.0000018100       12.56
      173        PCG       F         0.14E-01      0.0000019963       12.63
      174        PCG       F         0.12E-01      0.0000018203       12.70
      175        PCG       F         0.13E-01      0.0000017582       12.77
      176        PCG       F         0.13E-01      0.0000015273       12.84
      177        PCG       F         0.17E-01      0.0000017702       12.91
      178        PCG       F         0.12E-01      0.0000014952       12.98
      179        PCG       F         0.17E-01      0.0000017830       13.05
      180        PCG       F         0.14E-01      0.0000013824       13.13
      181        PCG       F         0.15E-01      0.0000013890       13.20
      182        PCG       F         0.14E-01      0.0000014341       13.27
      183        PCG       F         0.14E-01      0.0000017360       13.34
      184        PCG       F         0.13E-01      0.0000017965       13.41
      185        PCG       F         0.12E-01      0.0000013538       13.48
      186        PCG       F         0.12E-01      0.0000011971       13.55
      187        PCG       F         0.13E-01      0.0000012075       13.63
      188        PCG       F         0.16E-01      0.0000013207       13.70
      189        PCG       F         0.19E-01      0.0000017743       13.77
      190        PCG       F         0.12E-01      0.0000018023       13.84
      191        PCG       F         0.11E-01      0.0000013226       13.91
      192        PCG       F         0.13E-01      0.0000012334       13.98
      193        PCG       F         0.15E-01      0.0000011417       14.05
      194        PCG       F         0.17E-01      0.0000012052       14.13
      195        PCG       F         0.17E-01      0.0000011948       14.20
      196        PCG       F         0.12E-01      0.0000008487       14.27
  The linear solver converged in  196 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   11 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0166674471        0.17
        2        PCG       F         0.20E-01      0.0250987863        0.24
        3        PCG       F         0.18E-01      0.0328061633        0.31
        4        PCG       F         0.16E-01      0.0415397123        0.38
        5        PCG       F         0.11E-01      0.0255161477        0.45
        6        PCG       F         0.92E-02      0.0135205329        0.53
        7        PCG       F         0.10E-01      0.0096766067        0.60
        8        PCG       F         0.14E-01      0.0105678323        0.67
        9        PCG       F         0.16E-01      0.0132571710        0.74
       10        PCG       F         0.15E-01      0.0116142218        0.81
       11        PCG       F         0.12E-01      0.0088065205        0.88
       12        PCG       F         0.12E-01      0.0073331962        0.95
       13        PCG       F         0.12E-01      0.0070087765        1.02
       14        PCG       F         0.16E-01      0.0089894052        1.10
       15        PCG       F         0.13E-01      0.0084741262        1.17
       16        PCG       F         0.15E-01      0.0060379352        1.24
       17        PCG       F         0.11E-01      0.0035595527        1.31
       18        PCG       F         0.15E-01      0.0032603422        1.38
       19        PCG       F         0.13E-01      0.0031768465        1.45
       20        PCG       F         0.13E-01      0.0033114773        1.53
       21        PCG       F         0.11E-01      0.0021311403        1.60
       22        PCG       F         0.10E-01      0.0013619903        1.67
       23        PCG       F         0.13E-01      0.0010699150        1.74
       24        PCG       F         0.14E-01      0.0008529386        1.81
       25        PCG       F         0.15E-01      0.0009082264        1.88
       26        PCG       F         0.12E-01      0.0005634764        1.95
       27        PCG       F         0.11E-01      0.0004280903        2.02
       28        PCG       F         0.12E-01      0.0003006882        2.10
       29        PCG       F         0.13E-01      0.0002487583        2.17
       30        PCG       F         0.13E-01      0.0002615301        2.24
       31        PCG       F         0.12E-01      0.0002072417        2.31
       32        PCG       F         0.12E-01      0.0001317817        2.38
       33        PCG       F         0.14E-01      0.0001354298        2.45
       34        PCG       F         0.12E-01      0.0001005228        2.52
       35        PCG       F         0.14E-01      0.0000928265        2.59
       36        PCG       F         0.13E-01      0.0000739505        2.67
       37        PCG       F         0.15E-01      0.0000625698        2.74
       38        PCG       F         0.12E-01      0.0000496062        2.81
       39        PCG       F         0.14E-01      0.0000397410        2.88
       40        PCG       F         0.14E-01      0.0000452815        2.95
       41        PCG       F         0.13E-01      0.0000446317        3.02
       42        PCG       F         0.12E-01      0.0000377290        3.09
       43        PCG       F         0.14E-01      0.0000357541        3.16
       44        PCG       F         0.11E-01      0.0000251582        3.23
       45        PCG       F         0.15E-01      0.0000268782        3.31
       46        PCG       F         0.15E-01      0.0000262110        3.38
       47        PCG       F         0.13E-01      0.0000203124        3.45
       48        PCG       F         0.14E-01      0.0000179332        3.52
       49        PCG       F         0.13E-01      0.0000155767        3.59
       50        PCG       F         0.15E-01      0.0000164523        3.66
       51        PCG       T         0.14E-01      0.0000160623        3.79
       52        PCG       F         0.14E-01      0.0000154426        3.86
       53        PCG       F         0.12E-01      0.0000146564        3.93
       54        PCG       F         0.12E-01      0.0000142841        4.00
       55        PCG       F         0.15E-01      0.0000144128        4.07
       56        PCG       F         0.16E-01      0.0000167353        4.15
       57        PCG       F         0.14E-01      0.0000185169        4.22
       58        PCG       F         0.12E-01      0.0000187109        4.29
       59        PCG       F         0.13E-01      0.0000191083        4.37
       60        PCG       F         0.15E-01      0.0000210312        4.44
       61        PCG       F         0.16E-01      0.0000247743        4.51
       62        PCG       F         0.16E-01      0.0000242572        4.58
       63        PCG       F         0.17E-01      0.0000297933        4.65
       64        PCG       F         0.15E-01      0.0000319312        4.72
       65        PCG       F         0.14E-01      0.0000362184        4.79
       66        PCG       F         0.15E-01      0.0000396501        4.87
       67        PCG       F         0.12E-01      0.0000373452        4.94
       68        PCG       F         0.14E-01      0.0000376110        5.01
       69        PCG       F         0.12E-01      0.0000356876        5.08
       70        PCG       F         0.14E-01      0.0000345997        5.15
       71        PCG       F         0.16E-01      0.0000404531        5.22
       72        PCG       F         0.14E-01      0.0000453264        5.29
       73        PCG       F         0.13E-01      0.0000426489        5.36
       74        PCG       F         0.16E-01      0.0000464348        5.44
       75        PCG       F         0.16E-01      0.0000484582        5.51
       76        PCG       F         0.16E-01      0.0000595983        5.58
       77        PCG       F         0.14E-01      0.0000612848        5.65
       78        PCG       F         0.16E-01      0.0000565957        5.72
       79        PCG       F         0.16E-01      0.0000670649        5.79
       80        PCG       F         0.15E-01      0.0000682726        5.86
       81        PCG       F         0.11E-01      0.0000721298        5.94
       82        PCG       F         0.13E-01      0.0000596043        6.01
       83        PCG       F         0.14E-01      0.0000548994        6.08
       84        PCG       F         0.13E-01      0.0000499843        6.15
       85        PCG       F         0.12E-01      0.0000441878        6.22
       86        PCG       F         0.12E-01      0.0000418172        6.29
       87        PCG       F         0.12E-01      0.0000348024        6.36
       88        PCG       F         0.14E-01      0.0000307073        6.44
       89        PCG       F         0.14E-01      0.0000278164        6.51
       90        PCG       F         0.14E-01      0.0000217612        6.58
       91        PCG       F         0.15E-01      0.0000237979        6.65
       92        PCG       F         0.14E-01      0.0000211911        6.72
       93        PCG       F         0.13E-01      0.0000202243        6.79
       94        PCG       F         0.13E-01      0.0000207148        6.86
       95        PCG       F         0.13E-01      0.0000218253        6.93
       96        PCG       F         0.13E-01      0.0000243360        7.00
       97        PCG       F         0.16E-01      0.0000239099        7.08
       98        PCG       F         0.15E-01      0.0000227961        7.15
       99        PCG       F         0.15E-01      0.0000224749        7.22
      100        PCG       F         0.15E-01      0.0000285136        7.29
      101        PCG       T         0.13E-01      0.0000305709        7.42
      102        PCG       F         0.11E-01      0.0000256524        7.49
      103        PCG       F         0.14E-01      0.0000202353        7.56
      104        PCG       F         0.13E-01      0.0000167569        7.63
      105        PCG       F         0.15E-01      0.0000193932        7.70
      106        PCG       F         0.12E-01      0.0000176487        7.77
      107        PCG       F         0.13E-01      0.0000199806        7.84
      108        PCG       F         0.12E-01      0.0000178917        7.91
      109        PCG       F         0.14E-01      0.0000144605        7.99
      110        PCG       F         0.14E-01      0.0000120501        8.06
      111        PCG       F         0.14E-01      0.0000112254        8.13
      112        PCG       F         0.17E-01      0.0000134742        8.20
      113        PCG       F         0.15E-01      0.0000120984        8.27
      114        PCG       F         0.15E-01      0.0000114231        8.34
      115        PCG       F         0.13E-01      0.0000102458        8.41
      116        PCG       F         0.16E-01      0.0000116458        8.48
      117        PCG       F         0.17E-01      0.0000126451        8.55
      118        PCG       F         0.15E-01      0.0000118733        8.63
      119        PCG       F         0.14E-01      0.0000087962        8.70
      120        PCG       F         0.14E-01      0.0000075169        8.77
      121        PCG       F         0.16E-01      0.0000086533        8.84
      122        PCG       F         0.14E-01      0.0000072692        8.91
      123        PCG       F         0.15E-01      0.0000073036        8.98
      124        PCG       F         0.12E-01      0.0000063143        9.05
      125        PCG       F         0.12E-01      0.0000056119        9.12
      126        PCG       F         0.12E-01      0.0000045855        9.19
      127        PCG       F         0.15E-01      0.0000044539        9.27
      128        PCG       F         0.17E-01      0.0000048146        9.34
      129        PCG       F         0.14E-01      0.0000041047        9.41
      130        PCG       F         0.13E-01      0.0000038653        9.48
      131        PCG       F         0.14E-01      0.0000038391        9.55
      132        PCG       F         0.20E-01      0.0000048079        9.62
      133        PCG       F         0.15E-01      0.0000046777        9.69
      134        PCG       F         0.13E-01      0.0000044418        9.76
      135        PCG       F         0.12E-01      0.0000042273        9.84
      136        PCG       F         0.15E-01      0.0000056766        9.91
      137        PCG       F         0.14E-01      0.0000058196        9.98
      138        PCG       F         0.16E-01      0.0000060676       10.05
      139        PCG       F         0.13E-01      0.0000054356       10.12
      140        PCG       F         0.15E-01      0.0000049622       10.19
      141        PCG       F         0.15E-01      0.0000056380       10.26
      142        PCG       F         0.13E-01      0.0000067341       10.33
      143        PCG       F         0.12E-01      0.0000064961       10.41
      144        PCG       F         0.13E-01      0.0000055100       10.48
      145        PCG       F         0.14E-01      0.0000055622       10.55
      146        PCG       F         0.15E-01      0.0000057730       10.62
      147        PCG       F         0.16E-01      0.0000063407       10.69
      148        PCG       F         0.15E-01      0.0000086193       10.76
      149        PCG       F         0.12E-01      0.0000084650       10.83
      150        PCG       F         0.12E-01      0.0000071228       10.90
      151        PCG       T         0.15E-01      0.0000064010       11.03
      152        PCG       F         0.15E-01      0.0000064667       11.10
      153        PCG       F         0.15E-01      0.0000069940       11.17
      154        PCG       F         0.15E-01      0.0000074415       11.25
      155        PCG       F         0.15E-01      0.0000072677       11.32
      156        PCG       F         0.15E-01      0.0000071320       11.39
      157        PCG       F         0.13E-01      0.0000076964       11.46
      158        PCG       F         0.12E-01      0.0000074677       11.53
      159        PCG       F         0.12E-01      0.0000060149       11.61
      160        PCG       F         0.14E-01      0.0000055581       11.68
      161        PCG       F         0.14E-01      0.0000057548       11.75
      162        PCG       F         0.13E-01      0.0000052642       11.82
      163        PCG       F         0.15E-01      0.0000047977       11.89
      164        PCG       F         0.14E-01      0.0000048292       11.96
      165        PCG       F         0.11E-01      0.0000046077       12.03
      166        PCG       F         0.14E-01      0.0000048146       12.11
      167        PCG       F         0.15E-01      0.0000044948       12.18
      168        PCG       F         0.15E-01      0.0000047201       12.25
      169        PCG       F         0.13E-01      0.0000041239       12.32
      170        PCG       F         0.12E-01      0.0000037660       12.39
      171        PCG       F         0.13E-01      0.0000042167       12.46
      172        PCG       F         0.12E-01      0.0000039019       12.53
      173        PCG       F         0.15E-01      0.0000038836       12.60
      174        PCG       F         0.14E-01      0.0000034635       12.67
      175        PCG       F         0.15E-01      0.0000033867       12.75
      176        PCG       F         0.13E-01      0.0000035442       12.82
      177        PCG       F         0.15E-01      0.0000031997       12.89
      178        PCG       F         0.14E-01      0.0000032239       12.96
      179        PCG       F         0.15E-01      0.0000038326       13.03
      180        PCG       F         0.10E-01      0.0000029486       13.10
      181        PCG       F         0.13E-01      0.0000026612       13.17
      182        PCG       F         0.14E-01      0.0000025875       13.24
      183        PCG       F         0.16E-01      0.0000031426       13.31
      184        PCG       F         0.14E-01      0.0000033245       13.39
      185        PCG       F         0.12E-01      0.0000022360       13.46
      186        PCG       F         0.14E-01      0.0000019502       13.53
      187        PCG       F         0.15E-01      0.0000023178       13.60
      188        PCG       F         0.13E-01      0.0000026886       13.68
      189        PCG       F         0.15E-01      0.0000029769       13.75
      190        PCG       F         0.13E-01      0.0000027843       13.82
      191        PCG       F         0.13E-01      0.0000020346       13.89
      192        PCG       F         0.15E-01      0.0000020901       13.96
      193        PCG       F         0.14E-01      0.0000020941       14.03
      194        PCG       F         0.15E-01      0.0000021323       14.10
      195        PCG       F         0.15E-01      0.0000020715       14.17
      196        PCG       F         0.11E-01      0.0000015436       14.24
      197        PCG       F         0.11E-01      0.0000012075       14.31
      198        PCG       F         0.13E-01      0.0000011347       14.39
      199        PCG       F         0.15E-01      0.0000011692       14.46
      200        PCG       F         0.13E-01      0.0000010867       14.53
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   12 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1481108534        0.17
        2        PCG       F         0.20E-01      0.2231514060        0.24
        3        PCG       F         0.18E-01      0.2917119362        0.31
        4        PCG       F         0.16E-01      0.3687074231        0.38
        5        PCG       F         0.11E-01      0.2261488679        0.46
        6        PCG       F         0.92E-02      0.1202417562        0.53
        7        PCG       F         0.10E-01      0.0862070554        0.60
        8        PCG       F         0.14E-01      0.0939563355        0.67
        9        PCG       F         0.16E-01      0.1177179023        0.74
       10        PCG       F         0.15E-01      0.1030147934        0.81
       11        PCG       F         0.12E-01      0.0783197857        0.88
       12        PCG       F         0.12E-01      0.0652169395        0.95
       13        PCG       F         0.12E-01      0.0622846929        1.02
       14        PCG       F         0.16E-01      0.0798221147        1.10
       15        PCG       F         0.13E-01      0.0752276483        1.17
       16        PCG       F         0.15E-01      0.0533454482        1.24
       17        PCG       F         0.11E-01      0.0314008802        1.31
       18        PCG       F         0.15E-01      0.0282159692        1.38
       19        PCG       F         0.14E-01      0.0266442061        1.45
       20        PCG       F         0.14E-01      0.0274399568        1.52
       21        PCG       F         0.11E-01      0.0178028722        1.59
       22        PCG       F         0.96E-02      0.0126982771        1.66
       23        PCG       F         0.12E-01      0.0095868223        1.74
       24        PCG       F         0.13E-01      0.0073688179        1.81
       25        PCG       F         0.15E-01      0.0076349909        1.88
       26        PCG       F         0.12E-01      0.0043638747        1.95
       27        PCG       F         0.13E-01      0.0034946397        2.02
       28        PCG       F         0.11E-01      0.0026881932        2.09
       29        PCG       F         0.11E-01      0.0021772868        2.16
       30        PCG       F         0.14E-01      0.0021273586        2.23
       31        PCG       F         0.12E-01      0.0017218926        2.31
       32        PCG       F         0.11E-01      0.0010776870        2.38
       33        PCG       F         0.16E-01      0.0010497528        2.45
       34        PCG       F         0.13E-01      0.0008040125        2.52
       35        PCG       F         0.15E-01      0.0007079217        2.59
       36        PCG       F         0.13E-01      0.0006222091        2.66
       37        PCG       F         0.13E-01      0.0004972024        2.73
       38        PCG       F         0.11E-01      0.0004072679        2.80
       39        PCG       F         0.12E-01      0.0003016605        2.87
       40        PCG       F         0.13E-01      0.0003091228        2.95
       41        PCG       F         0.14E-01      0.0002858668        3.02
       42        PCG       F         0.13E-01      0.0002367443        3.09
       43        PCG       F         0.15E-01      0.0002103188        3.16
       44        PCG       F         0.11E-01      0.0001502264        3.23
       45        PCG       F         0.14E-01      0.0001545431        3.30
       46        PCG       F         0.14E-01      0.0001374093        3.37
       47        PCG       F         0.12E-01      0.0001001937        3.44
       48        PCG       F         0.13E-01      0.0000819677        3.52
       49        PCG       F         0.12E-01      0.0000672332        3.59
       50        PCG       F         0.12E-01      0.0000632065        3.66
       51        PCG       T         0.12E-01      0.0000537324        3.79
       52        PCG       F         0.12E-01      0.0000440821        3.86
       53        PCG       F         0.12E-01      0.0000337361        3.93
       54        PCG       F         0.13E-01      0.0000287034        4.00
       55        PCG       F         0.14E-01      0.0000261497        4.07
       56        PCG       F         0.13E-01      0.0000268595        4.14
       57        PCG       F         0.11E-01      0.0000234764        4.21
       58        PCG       F         0.12E-01      0.0000191496        4.28
       59        PCG       F         0.14E-01      0.0000172243        4.36
       60        PCG       F         0.15E-01      0.0000166667        4.43
       61        PCG       F         0.15E-01      0.0000173202        4.50
       62        PCG       F         0.15E-01      0.0000151476        4.57
       63        PCG       F         0.15E-01      0.0000170815        4.64
       64        PCG       F         0.14E-01      0.0000172476        4.71
       65        PCG       F         0.12E-01      0.0000171845        4.78
       66        PCG       F         0.14E-01      0.0000178874        4.85
       67        PCG       F         0.12E-01      0.0000153875        4.93
       68        PCG       F         0.14E-01      0.0000155095        5.00
       69        PCG       F         0.12E-01      0.0000139189        5.07
       70        PCG       F         0.13E-01      0.0000130690        5.14
       71        PCG       F         0.15E-01      0.0000154556        5.21
       72        PCG       F         0.13E-01      0.0000165980        5.28
       73        PCG       F         0.13E-01      0.0000157531        5.35
       74        PCG       F         0.14E-01      0.0000185896        5.42
       75        PCG       F         0.13E-01      0.0000198092        5.50
       76        PCG       F         0.14E-01      0.0000218801        5.57
       77        PCG       F         0.17E-01      0.0000252811        5.64
       78        PCG       F         0.17E-01      0.0000347531        5.71
       79        PCG       F         0.12E-01      0.0000353238        5.78
       80        PCG       F         0.16E-01      0.0000479106        5.85
       81        PCG       F         0.13E-01      0.0000476376        5.92
       82        PCG       F         0.15E-01      0.0000612173        5.99
       83        PCG       F         0.14E-01      0.0000584612        6.07
       84        PCG       F         0.18E-01      0.0000624055        6.14
       85        PCG       F         0.16E-01      0.0000638654        6.21
       86        PCG       F         0.15E-01      0.0000739923        6.28
       87        PCG       F         0.12E-01      0.0000725400        6.35
       88        PCG       F         0.13E-01      0.0000718871        6.42
       89        PCG       F         0.13E-01      0.0000649219        6.49
       90        PCG       F         0.14E-01      0.0000562815        6.56
       91        PCG       F         0.14E-01      0.0000506892        6.63
       92        PCG       F         0.17E-01      0.0000490045        6.71
       93        PCG       F         0.14E-01      0.0000404654        6.78
       94        PCG       F         0.15E-01      0.0000419737        6.85
       95        PCG       F         0.12E-01      0.0000414305        6.92
       96        PCG       F         0.12E-01      0.0000405744        6.99
       97        PCG       F         0.15E-01      0.0000443084        7.06
       98        PCG       F         0.12E-01      0.0000390892        7.13
       99        PCG       F         0.13E-01      0.0000333949        7.21
      100        PCG       F         0.16E-01      0.0000353665        7.28
      101        PCG       T         0.18E-01      0.0000395596        7.40
      102        PCG       F         0.14E-01      0.0000359145        7.48
      103        PCG       F         0.15E-01      0.0000288385        7.55
      104        PCG       F         0.13E-01      0.0000225015        7.62
      105        PCG       F         0.16E-01      0.0000242883        7.69
      106        PCG       F         0.13E-01      0.0000217213        7.76
      107        PCG       F         0.14E-01      0.0000236193        7.83
      108        PCG       F         0.12E-01      0.0000235360        7.91
      109        PCG       F         0.11E-01      0.0000178995        7.98
      110        PCG       F         0.13E-01      0.0000137823        8.05
      111        PCG       F         0.13E-01      0.0000123189        8.12
      112        PCG       F         0.16E-01      0.0000143442        8.19
      113        PCG       F         0.14E-01      0.0000128424        8.26
      114        PCG       F         0.15E-01      0.0000119072        8.34
      115        PCG       F         0.14E-01      0.0000107388        8.41
      116        PCG       F         0.16E-01      0.0000127436        8.48
      117        PCG       F         0.17E-01      0.0000151242        8.55
      118        PCG       F         0.16E-01      0.0000161493        8.62
      119        PCG       F         0.14E-01      0.0000131481        8.69
      120        PCG       F         0.14E-01      0.0000116951        8.76
      121        PCG       F         0.18E-01      0.0000146234        8.84
      122        PCG       F         0.15E-01      0.0000138947        8.91
      123        PCG       F         0.14E-01      0.0000158325        8.98
      124        PCG       F         0.12E-01      0.0000135843        9.05
      125        PCG       F         0.12E-01      0.0000117332        9.12
      126        PCG       F         0.13E-01      0.0000102167        9.19
      127        PCG       F         0.15E-01      0.0000099947        9.26
      128        PCG       F         0.16E-01      0.0000110704        9.33
      129        PCG       F         0.13E-01      0.0000099255        9.40
      130        PCG       F         0.11E-01      0.0000084134        9.48
      131        PCG       F         0.12E-01      0.0000075392        9.55
      132        PCG       F         0.15E-01      0.0000096713        9.62
      133        PCG       F         0.13E-01      0.0000081507        9.69
      134        PCG       F         0.15E-01      0.0000064897        9.76
      135        PCG       F         0.15E-01      0.0000057433        9.83
      136        PCG       F         0.15E-01      0.0000070910        9.90
      137        PCG       F         0.15E-01      0.0000071894        9.98
      138        PCG       F         0.16E-01      0.0000076626       10.05
      139        PCG       F         0.12E-01      0.0000066731       10.12
      140        PCG       F         0.13E-01      0.0000061572       10.19
      141        PCG       F         0.12E-01      0.0000052444       10.26
      142        PCG       F         0.15E-01      0.0000052693       10.33
      143        PCG       F         0.16E-01      0.0000052695       10.40
      144        PCG       F         0.14E-01      0.0000044594       10.47
      145        PCG       F         0.14E-01      0.0000041438       10.54
      146        PCG       F         0.15E-01      0.0000039701       10.62
      147        PCG       F         0.16E-01      0.0000041635       10.69
      148        PCG       F         0.14E-01      0.0000056984       10.76
      149        PCG       F         0.12E-01      0.0000051890       10.83
      150        PCG       F         0.13E-01      0.0000046879       10.90
      151        PCG       T         0.15E-01      0.0000044251       11.03
      152        PCG       F         0.14E-01      0.0000045450       11.10
      153        PCG       F         0.13E-01      0.0000047901       11.17
      154        PCG       F         0.14E-01      0.0000054014       11.24
      155        PCG       F         0.13E-01      0.0000057316       11.31
      156        PCG       F         0.13E-01      0.0000058037       11.39
      157        PCG       F         0.14E-01      0.0000056081       11.46
      158        PCG       F         0.16E-01      0.0000060753       11.53
      159        PCG       F         0.15E-01      0.0000056943       11.60
      160        PCG       F         0.16E-01      0.0000057280       11.67
      161        PCG       F         0.15E-01      0.0000064067       11.74
      162        PCG       F         0.13E-01      0.0000064658       11.81
      163        PCG       F         0.14E-01      0.0000067102       11.88
      164        PCG       F         0.12E-01      0.0000064653       11.96
      165        PCG       F         0.12E-01      0.0000052479       12.03
      166        PCG       F         0.18E-01      0.0000062797       12.10
      167        PCG       F         0.15E-01      0.0000070845       12.17
      168        PCG       F         0.12E-01      0.0000075041       12.24
      169        PCG       F         0.13E-01      0.0000062419       12.31
      170        PCG       F         0.13E-01      0.0000052804       12.38
      171        PCG       F         0.15E-01      0.0000056607       12.45
      172        PCG       F         0.14E-01      0.0000054380       12.53
      173        PCG       F         0.15E-01      0.0000059009       12.60
      174        PCG       F         0.12E-01      0.0000055851       12.67
      175        PCG       F         0.12E-01      0.0000052648       12.74
      176        PCG       F         0.11E-01      0.0000044824       12.81
      177        PCG       F         0.16E-01      0.0000044182       12.88
      178        PCG       F         0.13E-01      0.0000039533       12.95
      179        PCG       F         0.15E-01      0.0000045337       13.02
      180        PCG       F         0.13E-01      0.0000031430       13.09
      181        PCG       F         0.15E-01      0.0000028275       13.17
      182        PCG       F         0.15E-01      0.0000028070       13.24
      183        PCG       F         0.15E-01      0.0000033567       13.31
      184        PCG       F         0.13E-01      0.0000035859       13.38
      185        PCG       F         0.11E-01      0.0000023672       13.45
      186        PCG       F         0.13E-01      0.0000018545       13.52
      187        PCG       F         0.15E-01      0.0000020311       13.59
      188        PCG       F         0.13E-01      0.0000023890       13.66
      189        PCG       F         0.15E-01      0.0000028668       13.74
      190        PCG       F         0.13E-01      0.0000029100       13.81
      191        PCG       F         0.13E-01      0.0000022938       13.88
      192        PCG       F         0.14E-01      0.0000024746       13.95
      193        PCG       F         0.14E-01      0.0000026089       14.02
      194        PCG       F         0.15E-01      0.0000029904       14.09
      195        PCG       F         0.15E-01      0.0000034019       14.16
      196        PCG       F         0.13E-01      0.0000024733       14.23
      197        PCG       F         0.15E-01      0.0000021307       14.31
      198        PCG       F         0.15E-01      0.0000022840       14.38
      199        PCG       F         0.16E-01      0.0000025607       14.45
      200        PCG       F         0.14E-01      0.0000027048       14.52
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   13 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2839130085        0.17
        2        PCG       F         0.20E-01      0.4274221485        0.24
        3        PCG       F         0.18E-01      0.5586685285        0.32
        4        PCG       F         0.16E-01      0.7082222863        0.39
        5        PCG       F         0.11E-01      0.4354681494        0.46
        6        PCG       F         0.92E-02      0.2302187441        0.53
        7        PCG       F         0.10E-01      0.1645625713        0.60
        8        PCG       F         0.14E-01      0.1799443304        0.67
        9        PCG       F         0.16E-01      0.2259130327        0.74
       10        PCG       F         0.15E-01      0.1980200457        0.81
       11        PCG       F         0.12E-01      0.1499711975        0.88
       12        PCG       F         0.12E-01      0.1249015748        0.96
       13        PCG       F         0.12E-01      0.1193532952        1.03
       14        PCG       F         0.16E-01      0.1531080111        1.10
       15        PCG       F         0.13E-01      0.1443602177        1.17
       16        PCG       F         0.15E-01      0.1029555896        1.24
       17        PCG       F         0.11E-01      0.0606710190        1.31
       18        PCG       F         0.15E-01      0.0555594101        1.38
       19        PCG       F         0.13E-01      0.0543825480        1.45
       20        PCG       F         0.13E-01      0.0566616218        1.52
       21        PCG       F         0.11E-01      0.0363051823        1.60
       22        PCG       F         0.10E-01      0.0231544140        1.67
       23        PCG       F         0.13E-01      0.0181721691        1.74
       24        PCG       F         0.14E-01      0.0143972710        1.81
       25        PCG       F         0.15E-01      0.0154395159        1.88
       26        PCG       F         0.12E-01      0.0097977974        1.95
       27        PCG       F         0.10E-01      0.0076930251        2.02
       28        PCG       F         0.11E-01      0.0052437630        2.10
       29        PCG       F         0.13E-01      0.0041431238        2.17
       30        PCG       F         0.15E-01      0.0042343888        2.24
       31        PCG       F         0.13E-01      0.0034877835        2.31
       32        PCG       F         0.12E-01      0.0022436957        2.38
       33        PCG       F         0.15E-01      0.0023214224        2.45
       34        PCG       F         0.12E-01      0.0018520185        2.52
       35        PCG       F         0.13E-01      0.0017901619        2.60
       36        PCG       F         0.11E-01      0.0014062524        2.67
       37        PCG       F         0.14E-01      0.0012293463        2.74
       38        PCG       F         0.12E-01      0.0009163087        2.81
       39        PCG       F         0.14E-01      0.0007791601        2.88
       40        PCG       F         0.13E-01      0.0008173024        2.95
       41        PCG       F         0.15E-01      0.0008165351        3.02
       42        PCG       F         0.13E-01      0.0007078143        3.09
       43        PCG       F         0.15E-01      0.0007006794        3.17
       44        PCG       F         0.12E-01      0.0005218897        3.24
       45        PCG       F         0.14E-01      0.0005813463        3.31
       46        PCG       F         0.14E-01      0.0006039193        3.38
       47        PCG       F         0.12E-01      0.0004998110        3.45
       48        PCG       F         0.12E-01      0.0004642993        3.52
       49        PCG       F         0.12E-01      0.0003692695        3.59
       50        PCG       F         0.14E-01      0.0003881966        3.66
       51        PCG       T         0.15E-01      0.0004030938        3.79
       52        PCG       F         0.14E-01      0.0003967894        3.86
       53        PCG       F         0.13E-01      0.0003670131        3.93
       54        PCG       F         0.13E-01      0.0003839805        4.00
       55        PCG       F         0.14E-01      0.0004329310        4.08
       56        PCG       F         0.14E-01      0.0004517565        4.15
       57        PCG       F         0.16E-01      0.0004726071        4.22
       58        PCG       F         0.16E-01      0.0004911065        4.29
       59        PCG       F         0.16E-01      0.0005450071        4.36
       60        PCG       F         0.16E-01      0.0006344133        4.43
       61        PCG       F         0.16E-01      0.0007595956        4.50
       62        PCG       F         0.15E-01      0.0007707080        4.57
       63        PCG       F         0.15E-01      0.0009429468        4.64
       64        PCG       F         0.14E-01      0.0010050835        4.72
       65        PCG       F         0.13E-01      0.0010454437        4.79
       66        PCG       F         0.15E-01      0.0012175536        4.86
       67        PCG       F         0.12E-01      0.0010610942        4.94
       68        PCG       F         0.14E-01      0.0011160649        5.01
       69        PCG       F         0.12E-01      0.0009430972        5.08
       70        PCG       F         0.15E-01      0.0009430635        5.15
       71        PCG       F         0.17E-01      0.0011266148        5.23
       72        PCG       F         0.14E-01      0.0011913551        5.30
       73        PCG       F         0.14E-01      0.0011103717        5.37
       74        PCG       F         0.17E-01      0.0012200724        5.44
       75        PCG       F         0.16E-01      0.0012834231        5.51
       76        PCG       F         0.15E-01      0.0015926414        5.58
       77        PCG       F         0.12E-01      0.0015501407        5.65
       78        PCG       F         0.14E-01      0.0015814929        5.72
       79        PCG       F         0.12E-01      0.0015387034        5.80
       80        PCG       F         0.15E-01      0.0015733510        5.87
       81        PCG       F         0.13E-01      0.0013587663        5.94
       82        PCG       F         0.17E-01      0.0013247861        6.01
       83        PCG       F         0.13E-01      0.0013637912        6.08
       84        PCG       F         0.11E-01      0.0011812097        6.15
       85        PCG       F         0.12E-01      0.0009105600        6.22
       86        PCG       F         0.14E-01      0.0008425480        6.29
       87        PCG       F         0.14E-01      0.0007301908        6.37
       88        PCG       F         0.15E-01      0.0006764358        6.44
       89        PCG       F         0.14E-01      0.0006403407        6.51
       90        PCG       F         0.13E-01      0.0005511014        6.58
       91        PCG       F         0.12E-01      0.0006030762        6.65
       92        PCG       F         0.13E-01      0.0005547163        6.72
       93        PCG       F         0.12E-01      0.0004607726        6.79
       94        PCG       F         0.15E-01      0.0004950593        6.86
       95        PCG       F         0.14E-01      0.0005309001        6.94
       96        PCG       F         0.14E-01      0.0006145216        7.01
       97        PCG       F         0.15E-01      0.0007007487        7.08
       98        PCG       F         0.12E-01      0.0006613538        7.16
       99        PCG       F         0.13E-01      0.0006018870        7.24
      100        PCG       F         0.15E-01      0.0006515265        7.31
      101        PCG       T         0.17E-01      0.0007260466        7.44
      102        PCG       F         0.14E-01      0.0006289895        7.52
      103        PCG       F         0.15E-01      0.0005421310        7.59
      104        PCG       F         0.12E-01      0.0004861902        7.67
      105        PCG       F         0.12E-01      0.0005161575        7.74
      106        PCG       F         0.13E-01      0.0004380021        7.81
      107        PCG       F         0.14E-01      0.0004728348        7.89
      108        PCG       F         0.14E-01      0.0004343221        7.96
      109        PCG       F         0.15E-01      0.0003644369        8.03
      110        PCG       F         0.14E-01      0.0003059030        8.10
      111        PCG       F         0.14E-01      0.0002881399        8.17
      112        PCG       F         0.17E-01      0.0003454940        8.24
      113        PCG       F         0.15E-01      0.0003093601        8.32
      114        PCG       F         0.15E-01      0.0002911149        8.39
      115        PCG       F         0.13E-01      0.0002635250        8.46
      116        PCG       F         0.15E-01      0.0002993637        8.53
      117        PCG       F         0.17E-01      0.0003226759        8.60
      118        PCG       F         0.15E-01      0.0003002131        8.67
      119        PCG       F         0.13E-01      0.0002238293        8.74
      120        PCG       F         0.14E-01      0.0001934004        8.81
      121        PCG       F         0.16E-01      0.0002284295        8.89
      122        PCG       F         0.14E-01      0.0002046488        8.96
      123        PCG       F         0.12E-01      0.0002058305        9.03
      124        PCG       F         0.12E-01      0.0001660924        9.10
      125        PCG       F         0.13E-01      0.0001408047        9.17
      126        PCG       F         0.14E-01      0.0001221166        9.24
      127        PCG       F         0.16E-01      0.0001252299        9.31
      128        PCG       F         0.18E-01      0.0001394437        9.38
      129        PCG       F         0.14E-01      0.0001217867        9.46
      130        PCG       F         0.13E-01      0.0001174664        9.53
      131        PCG       F         0.14E-01      0.0001205180        9.60
      132        PCG       F         0.18E-01      0.0001646607        9.67
      133        PCG       F         0.12E-01      0.0001698075        9.75
      134        PCG       F         0.11E-01      0.0001372163        9.82
      135        PCG       F         0.14E-01      0.0001270707        9.89
      136        PCG       F         0.15E-01      0.0001640484        9.96
      137        PCG       F         0.15E-01      0.0001818993       10.03
      138        PCG       F         0.14E-01      0.0002063165       10.10
      139        PCG       F         0.11E-01      0.0001674035       10.17
      140        PCG       F         0.14E-01      0.0001655962       10.24
      141        PCG       F         0.12E-01      0.0001472368       10.32
      142        PCG       F         0.16E-01      0.0001579785       10.39
      143        PCG       F         0.16E-01      0.0001647772       10.46
      144        PCG       F         0.15E-01      0.0001487792       10.53
      145        PCG       F         0.13E-01      0.0001515789       10.60
      146        PCG       F         0.13E-01      0.0001594108       10.67
      147        PCG       F         0.13E-01      0.0001671877       10.74
      148        PCG       F         0.13E-01      0.0001694440       10.81
      149        PCG       F         0.17E-01      0.0001759448       10.89
      150        PCG       F         0.14E-01      0.0001492260       10.96
      151        PCG       T         0.16E-01      0.0001336985       11.08
      152        PCG       F         0.15E-01      0.0001326385       11.16
      153        PCG       F         0.15E-01      0.0001414431       11.23
      154        PCG       F         0.14E-01      0.0001500754       11.30
      155        PCG       F         0.13E-01      0.0001466972       11.37
      156        PCG       F         0.13E-01      0.0001437909       11.44
      157        PCG       F         0.12E-01      0.0001310529       11.51
      158        PCG       F         0.14E-01      0.0001246105       11.58
      159        PCG       F         0.14E-01      0.0001071167       11.65
      160        PCG       F         0.14E-01      0.0001078077       11.72
      161        PCG       F         0.12E-01      0.0001093644       11.80
      162        PCG       F         0.13E-01      0.0000963784       11.87
      163        PCG       F         0.14E-01      0.0000948587       11.94
      164        PCG       F         0.13E-01      0.0000899954       12.01
      165        PCG       F         0.13E-01      0.0000764845       12.08
      166        PCG       F         0.17E-01      0.0000909815       12.15
      167        PCG       F         0.16E-01      0.0000943577       12.22
      168        PCG       F         0.13E-01      0.0001039951       12.29
      169        PCG       F         0.12E-01      0.0000918770       12.37
      170        PCG       F         0.12E-01      0.0000766004       12.44
      171        PCG       F         0.14E-01      0.0000836992       12.51
      172        PCG       F         0.14E-01      0.0000829633       12.58
      173        PCG       F         0.16E-01      0.0000878438       12.65
      174        PCG       F         0.14E-01      0.0000809069       12.72
      175        PCG       F         0.15E-01      0.0000819826       12.79
      176        PCG       F         0.13E-01      0.0000825473       12.86
      177        PCG       F         0.16E-01      0.0000840121       12.93
      178        PCG       F         0.12E-01      0.0000844281       13.01
      179        PCG       F         0.14E-01      0.0000966370       13.08
      180        PCG       F         0.12E-01      0.0000702018       13.15
      181        PCG       F         0.15E-01      0.0000683023       13.22
      182        PCG       F         0.15E-01      0.0000717035       13.29
      183        PCG       F         0.14E-01      0.0000927747       13.36
      184        PCG       F         0.12E-01      0.0000924301       13.43
      185        PCG       F         0.12E-01      0.0000631528       13.50
      186        PCG       F         0.14E-01      0.0000560991       13.57
      187        PCG       F         0.14E-01      0.0000646380       13.65
      188        PCG       F         0.14E-01      0.0000708026       13.72
      189        PCG       F         0.17E-01      0.0000857900       13.79
      190        PCG       F         0.13E-01      0.0000800573       13.86
      191        PCG       F         0.12E-01      0.0000606428       13.93
      192        PCG       F         0.13E-01      0.0000624406       14.01
      193        PCG       F         0.12E-01      0.0000574041       14.08
      194        PCG       F         0.15E-01      0.0000595201       14.15
      195        PCG       F         0.14E-01      0.0000595644       14.22
      196        PCG       F         0.12E-01      0.0000396666       14.29
      197        PCG       F         0.13E-01      0.0000322919       14.36
      198        PCG       F         0.14E-01      0.0000318351       14.43
      199        PCG       F         0.15E-01      0.0000340418       14.51
      200        PCG       F         0.14E-01      0.0000314244       14.58
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   14 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1441357848        0.17
        2        PCG       F         0.20E-01      0.2167767676        0.24
        3        PCG       F         0.18E-01      0.2832682759        0.31
        4        PCG       F         0.16E-01      0.3603785836        0.39
        5        PCG       F         0.11E-01      0.2221983564        0.46
        6        PCG       F         0.91E-02      0.1166624252        0.53
        7        PCG       F         0.10E-01      0.0831677863        0.60
        8        PCG       F         0.14E-01      0.0912680032        0.67
        9        PCG       F         0.16E-01      0.1148439049        0.74
       10        PCG       F         0.15E-01      0.1008245959        0.81
       11        PCG       F         0.12E-01      0.0760135191        0.88
       12        PCG       F         0.12E-01      0.0633546508        0.96
       13        PCG       F         0.12E-01      0.0605779139        1.03
       14        PCG       F         0.16E-01      0.0776763426        1.10
       15        PCG       F         0.13E-01      0.0733421431        1.17
       16        PCG       F         0.15E-01      0.0523412862        1.24
       17        PCG       F         0.11E-01      0.0306623670        1.31
       18        PCG       F         0.15E-01      0.0272131093        1.38
       19        PCG       F         0.14E-01      0.0256585309        1.45
       20        PCG       F         0.15E-01      0.0260060727        1.52
       21        PCG       F         0.12E-01      0.0158383874        1.59
       22        PCG       F         0.11E-01      0.0123857706        1.67
       23        PCG       F         0.11E-01      0.0099064709        1.74
       24        PCG       F         0.12E-01      0.0074854642        1.81
       25        PCG       F         0.15E-01      0.0077860574        1.88
       26        PCG       F         0.12E-01      0.0046090521        1.95
       27        PCG       F         0.12E-01      0.0038997377        2.02
       28        PCG       F         0.10E-01      0.0028828117        2.09
       29        PCG       F         0.12E-01      0.0022613029        2.17
       30        PCG       F         0.14E-01      0.0023011403        2.24
       31        PCG       F         0.12E-01      0.0019252395        2.31
       32        PCG       F         0.12E-01      0.0012547230        2.38
       33        PCG       F         0.15E-01      0.0013144595        2.45
       34        PCG       F         0.12E-01      0.0010311306        2.52
       35        PCG       F         0.14E-01      0.0009839940        2.59
       36        PCG       F         0.12E-01      0.0008140633        2.66
       37        PCG       F         0.15E-01      0.0007072569        2.74
       38        PCG       F         0.12E-01      0.0005906154        2.81
       39        PCG       F         0.14E-01      0.0005154353        2.88
       40        PCG       F         0.13E-01      0.0006230805        2.95
       41        PCG       F         0.13E-01      0.0006178507        3.02
       42        PCG       F         0.13E-01      0.0005244400        3.09
       43        PCG       F         0.16E-01      0.0005240217        3.16
       44        PCG       F         0.13E-01      0.0004111054        3.23
       45        PCG       F         0.16E-01      0.0004940995        3.30
       46        PCG       F         0.15E-01      0.0005194907        3.37
       47        PCG       F         0.12E-01      0.0004547694        3.45
       48        PCG       F         0.13E-01      0.0004418232        3.52
       49        PCG       F         0.12E-01      0.0003915563        3.59
       50        PCG       F         0.15E-01      0.0004342630        3.66
       51        PCG       T         0.15E-01      0.0004525977        3.79
       52        PCG       F         0.15E-01      0.0004578251        3.86
       53        PCG       F         0.14E-01      0.0004662182        3.93
       54        PCG       F         0.13E-01      0.0005289057        4.00
       55        PCG       F         0.14E-01      0.0005864237        4.07
       56        PCG       F         0.14E-01      0.0006830443        4.14
       57        PCG       F         0.14E-01      0.0007132672        4.21
       58        PCG       F         0.14E-01      0.0007310665        4.29
       59        PCG       F         0.15E-01      0.0008125131        4.36
       60        PCG       F         0.15E-01      0.0009521077        4.43
       61        PCG       F         0.14E-01      0.0010922866        4.50
       62        PCG       F         0.14E-01      0.0011439365        4.57
       63        PCG       F         0.12E-01      0.0012565543        4.64
       64        PCG       F         0.14E-01      0.0013205976        4.71
       65        PCG       F         0.13E-01      0.0012569985        4.78
       66        PCG       F         0.15E-01      0.0013917534        4.85
       67        PCG       F         0.14E-01      0.0011451980        4.93
       68        PCG       F         0.16E-01      0.0012001080        5.00
       69        PCG       F         0.13E-01      0.0010395173        5.07
       70        PCG       F         0.15E-01      0.0010275903        5.14
       71        PCG       F         0.16E-01      0.0012528910        5.21
       72        PCG       F         0.12E-01      0.0013122964        5.29
       73        PCG       F         0.13E-01      0.0011344122        5.36
       74        PCG       F         0.15E-01      0.0012303515        5.43
       75        PCG       F         0.14E-01      0.0013046062        5.50
       76        PCG       F         0.13E-01      0.0013464482        5.57
       77        PCG       F         0.14E-01      0.0012970394        5.64
       78        PCG       F         0.14E-01      0.0015266785        5.72
       79        PCG       F         0.10E-01      0.0012559039        5.79
       80        PCG       F         0.15E-01      0.0013370149        5.86
       81        PCG       F         0.14E-01      0.0010534035        5.93
       82        PCG       F         0.17E-01      0.0011177458        6.00
       83        PCG       F         0.13E-01      0.0009714101        6.07
       84        PCG       F         0.14E-01      0.0008270713        6.14
       85        PCG       F         0.14E-01      0.0006958749        6.21
       86        PCG       F         0.15E-01      0.0007167396        6.28
       87        PCG       F         0.12E-01      0.0006923583        6.36
       88        PCG       F         0.12E-01      0.0006423973        6.43
       89        PCG       F         0.13E-01      0.0005787298        6.50
       90        PCG       F         0.14E-01      0.0005146831        6.57
       91        PCG       F         0.13E-01      0.0005349080        6.64
       92        PCG       F         0.15E-01      0.0005444526        6.71
       93        PCG       F         0.13E-01      0.0005078520        6.78
       94        PCG       F         0.14E-01      0.0006137461        6.86
       95        PCG       F         0.12E-01      0.0005974289        6.93
       96        PCG       F         0.15E-01      0.0006312433        7.00
       97        PCG       F         0.18E-01      0.0007347427        7.07
       98        PCG       F         0.14E-01      0.0007134991        7.14
       99        PCG       F         0.13E-01      0.0006555688        7.21
      100        PCG       F         0.15E-01      0.0006857942        7.28
      101        PCG       T         0.18E-01      0.0007070595        7.41
      102        PCG       F         0.15E-01      0.0006439698        7.48
      103        PCG       F         0.14E-01      0.0005061108        7.55
      104        PCG       F         0.13E-01      0.0004033117        7.62
      105        PCG       F         0.16E-01      0.0004287173        7.70
      106        PCG       F         0.14E-01      0.0003990214        7.77
      107        PCG       F         0.16E-01      0.0004006141        7.84
      108        PCG       F         0.15E-01      0.0003833363        7.91
      109        PCG       F         0.13E-01      0.0003371526        7.98
      110        PCG       F         0.12E-01      0.0002750736        8.05
      111        PCG       F         0.13E-01      0.0003014343        8.12
      112        PCG       F         0.14E-01      0.0003530504        8.19
      113        PCG       F         0.12E-01      0.0002952198        8.27
      114        PCG       F         0.15E-01      0.0002512556        8.34
      115        PCG       F         0.15E-01      0.0002408669        8.41
      116        PCG       F         0.16E-01      0.0002977873        8.48
      117        PCG       F         0.16E-01      0.0003038325        8.55
      118        PCG       F         0.15E-01      0.0002704639        8.62
      119        PCG       F         0.14E-01      0.0002101417        8.69
      120        PCG       F         0.14E-01      0.0001984297        8.77
      121        PCG       F         0.15E-01      0.0002457935        8.84
      122        PCG       F         0.12E-01      0.0002158520        8.91
      123        PCG       F         0.12E-01      0.0002100130        8.98
      124        PCG       F         0.13E-01      0.0001685323        9.05
      125        PCG       F         0.15E-01      0.0001498635        9.12
      126        PCG       F         0.15E-01      0.0001557946        9.19
      127        PCG       F         0.15E-01      0.0001713260        9.26
      128        PCG       F         0.15E-01      0.0001853416        9.33
      129        PCG       F         0.14E-01      0.0001660239        9.41
      130        PCG       F         0.12E-01      0.0001782096        9.48
      131        PCG       F         0.12E-01      0.0001690804        9.55
      132        PCG       F         0.17E-01      0.0002228475        9.62
      133        PCG       F         0.14E-01      0.0002121590        9.69
      134        PCG       F         0.13E-01      0.0001765029        9.76
      135        PCG       F         0.15E-01      0.0001630424        9.83
      136        PCG       F         0.17E-01      0.0002142361        9.90
      137        PCG       F         0.15E-01      0.0002231687        9.97
      138        PCG       F         0.15E-01      0.0002291690       10.04
      139        PCG       F         0.11E-01      0.0002015808       10.12
      140        PCG       F         0.13E-01      0.0001709756       10.19
      141        PCG       F         0.13E-01      0.0001567365       10.26
      142        PCG       F         0.15E-01      0.0001628906       10.33
      143        PCG       F         0.16E-01      0.0001532723       10.40
      144        PCG       F         0.15E-01      0.0001240040       10.47
      145        PCG       F         0.15E-01      0.0001284335       10.54
      146        PCG       F         0.13E-01      0.0001372034       10.61
      147        PCG       F         0.13E-01      0.0001349143       10.69
      148        PCG       F         0.13E-01      0.0001577748       10.76
      149        PCG       F         0.13E-01      0.0001297058       10.83
      150        PCG       F         0.14E-01      0.0001100996       10.90
      151        PCG       T         0.15E-01      0.0000963696       11.03
      152        PCG       F         0.14E-01      0.0001016905       11.10
      153        PCG       F         0.12E-01      0.0001039833       11.17
      154        PCG       F         0.13E-01      0.0001018789       11.24
      155        PCG       F         0.14E-01      0.0001010579       11.31
      156        PCG       F         0.13E-01      0.0000924217       11.38
      157        PCG       F         0.14E-01      0.0000818157       11.45
      158        PCG       F         0.16E-01      0.0000823115       11.53
      159        PCG       F         0.13E-01      0.0000828687       11.60
      160        PCG       F         0.12E-01      0.0000767114       11.67
      161        PCG       F         0.13E-01      0.0000804467       11.74
      162        PCG       F         0.12E-01      0.0000786241       11.81
      163        PCG       F         0.13E-01      0.0000731702       11.88
      164        PCG       F         0.14E-01      0.0000700736       11.95
      165        PCG       F         0.14E-01      0.0000679050       12.02
      166        PCG       F         0.18E-01      0.0000828797       12.09
      167        PCG       F         0.15E-01      0.0000914403       12.17
      168        PCG       F         0.12E-01      0.0000990692       12.24
      169        PCG       F         0.12E-01      0.0000808179       12.31
      170        PCG       F         0.13E-01      0.0000767113       12.38
      171        PCG       F         0.14E-01      0.0000872479       12.45
      172        PCG       F         0.14E-01      0.0000830706       12.52
      173        PCG       F         0.17E-01      0.0000873862       12.59
      174        PCG       F         0.14E-01      0.0000868805       12.66
      175        PCG       F         0.15E-01      0.0000773872       12.74
      176        PCG       F         0.16E-01      0.0000954930       12.81
      177        PCG       F         0.13E-01      0.0000941959       12.88
      178        PCG       F         0.11E-01      0.0000849140       12.95
      179        PCG       F         0.17E-01      0.0000931680       13.02
      180        PCG       F         0.12E-01      0.0000768218       13.09
      181        PCG       F         0.14E-01      0.0000686699       13.16
      182        PCG       F         0.16E-01      0.0000726686       13.24
      183        PCG       F         0.17E-01      0.0000930804       13.31
      184        PCG       F         0.13E-01      0.0000861164       13.38
      185        PCG       F         0.12E-01      0.0000626241       13.45
      186        PCG       F         0.12E-01      0.0000626228       13.52
      187        PCG       F         0.13E-01      0.0000607927       13.59
      188        PCG       F         0.16E-01      0.0000775754       13.66
      189        PCG       F         0.15E-01      0.0000777028       13.73
      190        PCG       F         0.14E-01      0.0000722174       13.80
      191        PCG       F         0.11E-01      0.0000591224       13.88
      192        PCG       F         0.12E-01      0.0000541613       13.95
      193        PCG       F         0.13E-01      0.0000535919       14.02
      194        PCG       F         0.14E-01      0.0000549207       14.09
      195        PCG       F         0.14E-01      0.0000516106       14.16
      196        PCG       F         0.11E-01      0.0000345157       14.23
      197        PCG       F         0.14E-01      0.0000286031       14.30
      198        PCG       F         0.14E-01      0.0000322374       14.37
      199        PCG       F         0.14E-01      0.0000312701       14.44
      200        PCG       F         0.15E-01      0.0000297876       14.51
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   15 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021762065        0.17
        2        PCG       F         0.19E-01      0.0032523601        0.24
        3        PCG       F         0.17E-01      0.0042408319        0.31
        4        PCG       F         0.16E-01      0.0053643265        0.38
        5        PCG       F         0.11E-01      0.0033401732        0.45
        6        PCG       F         0.93E-02      0.0017707910        0.53
        7        PCG       F         0.10E-01      0.0012715042        0.60
        8        PCG       F         0.14E-01      0.0013758445        0.67
        9        PCG       F         0.16E-01      0.0017112659        0.74
       10        PCG       F         0.15E-01      0.0015294405        0.81
       11        PCG       F         0.11E-01      0.0011663660        0.88
       12        PCG       F         0.12E-01      0.0009698962        0.95
       13        PCG       F         0.12E-01      0.0009094326        1.02
       14        PCG       F         0.16E-01      0.0011727887        1.09
       15        PCG       F         0.13E-01      0.0010929946        1.17
       16        PCG       F         0.15E-01      0.0008174115        1.24
       17        PCG       F         0.11E-01      0.0004875165        1.31
       18        PCG       F         0.14E-01      0.0004598472        1.38
       19        PCG       F         0.12E-01      0.0004098367        1.45
       20        PCG       F         0.14E-01      0.0004026091        1.52
       21        PCG       F         0.12E-01      0.0002764882        1.60
       22        PCG       F         0.10E-01      0.0001919276        1.67
       23        PCG       F         0.12E-01      0.0001574492        1.74
       24        PCG       F         0.12E-01      0.0001259862        1.81
       25        PCG       F         0.13E-01      0.0001190650        1.89
       26        PCG       F         0.13E-01      0.0000828464        1.96
       27        PCG       F         0.11E-01      0.0000597196        2.03
       28        PCG       F         0.12E-01      0.0000474658        2.10
       29        PCG       F         0.11E-01      0.0000371412        2.17
       30        PCG       F         0.13E-01      0.0000334341        2.24
       31        PCG       F         0.15E-01      0.0000279137        2.31
       32        PCG       F         0.14E-01      0.0000195493        2.38
       33        PCG       F         0.14E-01      0.0000201061        2.46
       34        PCG       F         0.13E-01      0.0000152025        2.53
       35        PCG       F         0.14E-01      0.0000143832        2.60
       36        PCG       F         0.13E-01      0.0000117204        2.67
       37        PCG       F         0.15E-01      0.0000111441        2.74
       38        PCG       F         0.11E-01      0.0000089649        2.81
       39        PCG       F         0.12E-01      0.0000079684        2.88
       40        PCG       F         0.12E-01      0.0000074605        2.95
       41        PCG       F         0.16E-01      0.0000079034        3.02
       42        PCG       F         0.14E-01      0.0000069577        3.10
       43        PCG       F         0.15E-01      0.0000070613        3.17
       44        PCG       F         0.12E-01      0.0000052419        3.24
       45        PCG       F         0.14E-01      0.0000059029        3.31
       46        PCG       F         0.15E-01      0.0000063043        3.38
       47        PCG       F         0.12E-01      0.0000051774        3.45
       48        PCG       F         0.12E-01      0.0000047465        3.52
       49        PCG       F         0.12E-01      0.0000039218        3.59
       50        PCG       F         0.13E-01      0.0000041698        3.67
       51        PCG       T         0.14E-01      0.0000042140        3.80
       52        PCG       F         0.14E-01      0.0000039778        3.87
       53        PCG       F         0.13E-01      0.0000036633        3.94
       54        PCG       F         0.13E-01      0.0000037097        4.01
       55        PCG       F         0.13E-01      0.0000039228        4.08
       56        PCG       F         0.14E-01      0.0000038962        4.15
       57        PCG       F         0.16E-01      0.0000041072        4.22
       58        PCG       F         0.14E-01      0.0000041337        4.30
       59        PCG       F         0.14E-01      0.0000040601        4.37
       60        PCG       F         0.15E-01      0.0000041232        4.44
       61        PCG       F         0.15E-01      0.0000042612        4.51
       62        PCG       F         0.16E-01      0.0000044471        4.58
       63        PCG       F         0.14E-01      0.0000044656        4.65
       64        PCG       F         0.14E-01      0.0000045753        4.72
       65        PCG       F         0.12E-01      0.0000044035        4.79
       66        PCG       F         0.12E-01      0.0000043289        4.87
       67        PCG       F         0.13E-01      0.0000033542        4.94
       68        PCG       F         0.14E-01      0.0000032829        5.01
       69        PCG       F         0.13E-01      0.0000025449        5.08
       70        PCG       F         0.15E-01      0.0000023920        5.15
       71        PCG       F         0.15E-01      0.0000025953        5.22
       72        PCG       F         0.14E-01      0.0000024896        5.29
       73        PCG       F         0.15E-01      0.0000022453        5.36
       74        PCG       F         0.16E-01      0.0000024715        5.43
       75        PCG       F         0.13E-01      0.0000025705        5.51
       76        PCG       F         0.12E-01      0.0000024915        5.58
       77        PCG       F         0.15E-01      0.0000022931        5.65
       78        PCG       F         0.16E-01      0.0000024859        5.72
       79        PCG       F         0.12E-01      0.0000022037        5.79
       80        PCG       F         0.16E-01      0.0000022782        5.86
       81        PCG       F         0.13E-01      0.0000020292        5.94
       82        PCG       F         0.14E-01      0.0000023365        6.01
       83        PCG       F         0.10E-01      0.0000019690        6.08
       84        PCG       F         0.13E-01      0.0000015938        6.15
       85        PCG       F         0.15E-01      0.0000013941        6.22
       86        PCG       F         0.15E-01      0.0000013929        6.29
       87        PCG       F         0.14E-01      0.0000013240        6.36
       88        PCG       F         0.15E-01      0.0000013496        6.43
       89        PCG       F         0.14E-01      0.0000013686        6.51
       90        PCG       F         0.13E-01      0.0000013225        6.58
       91        PCG       F         0.12E-01      0.0000014192        6.65
       92        PCG       F         0.15E-01      0.0000015110        6.72
       93        PCG       F         0.13E-01      0.0000013972        6.79
       94        PCG       F         0.15E-01      0.0000016285        6.86
       95        PCG       F         0.15E-01      0.0000018393        6.93
       96        PCG       F         0.14E-01      0.0000022845        7.00
       97        PCG       F         0.15E-01      0.0000028552        7.08
       98        PCG       F         0.11E-01      0.0000025470        7.15
       99        PCG       F         0.14E-01      0.0000023376        7.22
      100        PCG       F         0.16E-01      0.0000025894        7.29
      101        PCG       T         0.18E-01      0.0000029479        7.42
      102        PCG       F         0.15E-01      0.0000027870        7.49
      103        PCG       F         0.15E-01      0.0000023015        7.56
      104        PCG       F         0.14E-01      0.0000019639        7.63
      105        PCG       F         0.15E-01      0.0000021878        7.70
      106        PCG       F         0.13E-01      0.0000020551        7.77
      107        PCG       F         0.15E-01      0.0000024771        7.85
      108        PCG       F         0.12E-01      0.0000024671        7.92
      109        PCG       F         0.13E-01      0.0000019414        7.99
      110        PCG       F         0.13E-01      0.0000016484        8.06
      111        PCG       F         0.14E-01      0.0000015937        8.13
      112        PCG       F         0.17E-01      0.0000019441        8.20
      113        PCG       F         0.15E-01      0.0000018808        8.27
      114        PCG       F         0.15E-01      0.0000017513        8.35
      115        PCG       F         0.14E-01      0.0000016623        8.42
      116        PCG       F         0.16E-01      0.0000018785        8.49
      117        PCG       F         0.17E-01      0.0000022002        8.56
      118        PCG       F         0.15E-01      0.0000020331        8.63
      119        PCG       F         0.14E-01      0.0000016130        8.70
      120        PCG       F         0.14E-01      0.0000014087        8.77
      121        PCG       F         0.17E-01      0.0000017257        8.84
      122        PCG       F         0.15E-01      0.0000015490        8.92
      123        PCG       F         0.14E-01      0.0000016147        8.99
      124        PCG       F         0.13E-01      0.0000015180        9.06
      125        PCG       F         0.12E-01      0.0000014380        9.13
      126        PCG       F         0.12E-01      0.0000013748        9.20
      127        PCG       F         0.15E-01      0.0000014387        9.27
      128        PCG       F         0.15E-01      0.0000017526        9.35
      129        PCG       F         0.13E-01      0.0000015923        9.42
      130        PCG       F         0.12E-01      0.0000014583        9.49
      131        PCG       F         0.13E-01      0.0000016756        9.56
      132        PCG       F         0.13E-01      0.0000018856        9.63
      133        PCG       F         0.16E-01      0.0000017696        9.70
      134        PCG       F         0.16E-01      0.0000015939        9.77
      135        PCG       F         0.14E-01      0.0000015695        9.85
      136        PCG       F         0.15E-01      0.0000017734        9.92
      137        PCG       F         0.16E-01      0.0000018249        9.99
      138        PCG       F         0.16E-01      0.0000019518       10.06
      139        PCG       F         0.12E-01      0.0000016490       10.13
      140        PCG       F         0.13E-01      0.0000016560       10.20
      141        PCG       F         0.11E-01      0.0000013385       10.27
      142        PCG       F         0.14E-01      0.0000013770       10.34
      143        PCG       F         0.15E-01      0.0000013617       10.42
      144        PCG       F         0.13E-01      0.0000012190       10.49
      145        PCG       F         0.12E-01      0.0000010888       10.56
      146        PCG       F         0.13E-01      0.0000011004       10.63
      147        PCG       F         0.13E-01      0.0000011210       10.70
      148        PCG       F         0.13E-01      0.0000010137       10.77
      149        PCG       F         0.17E-01      0.0000010724       10.84
      150        PCG       F         0.13E-01      0.0000008776       10.91
  The linear solver converged in  150 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   16 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021013707        0.17
        2        PCG       F         0.20E-01      0.0031614060        0.24
        3        PCG       F         0.18E-01      0.0041348745        0.31
        4        PCG       F         0.16E-01      0.0052550713        0.38
        5        PCG       F         0.11E-01      0.0032353533        0.45
        6        PCG       F         0.92E-02      0.0017025261        0.53
        7        PCG       F         0.10E-01      0.0012146877        0.60
        8        PCG       F         0.14E-01      0.0013303085        0.67
        9        PCG       F         0.16E-01      0.0016733841        0.74
       10        PCG       F         0.15E-01      0.0014726062        0.81
       11        PCG       F         0.11E-01      0.0011130725        0.88
       12        PCG       F         0.12E-01      0.0009262608        0.95
       13        PCG       F         0.12E-01      0.0008804032        1.03
       14        PCG       F         0.16E-01      0.0011310814        1.10
       15        PCG       F         0.13E-01      0.0010662230        1.17
       16        PCG       F         0.15E-01      0.0007625226        1.24
       17        PCG       F         0.11E-01      0.0004488594        1.31
       18        PCG       F         0.15E-01      0.0004036406        1.38
       19        PCG       F         0.14E-01      0.0003885184        1.45
       20        PCG       F         0.14E-01      0.0004122471        1.52
       21        PCG       F         0.11E-01      0.0002683997        1.59
       22        PCG       F         0.98E-02      0.0001777291        1.67
       23        PCG       F         0.12E-01      0.0001372999        1.74
       24        PCG       F         0.13E-01      0.0001073689        1.81
       25        PCG       F         0.15E-01      0.0001130238        1.88
       26        PCG       F         0.12E-01      0.0000674555        1.95
       27        PCG       F         0.12E-01      0.0000556639        2.02
       28        PCG       F         0.11E-01      0.0000413725        2.09
       29        PCG       F         0.12E-01      0.0000333360        2.16
       30        PCG       F         0.14E-01      0.0000339953        2.23
       31        PCG       F         0.12E-01      0.0000280408        2.31
       32        PCG       F         0.12E-01      0.0000185476        2.38
       33        PCG       F         0.14E-01      0.0000204144        2.45
       34        PCG       F         0.11E-01      0.0000160443        2.52
       35        PCG       F         0.12E-01      0.0000149981        2.59
       36        PCG       F         0.12E-01      0.0000118732        2.66
       37        PCG       F         0.14E-01      0.0000116149        2.73
       38        PCG       F         0.11E-01      0.0000088074        2.81
       39        PCG       F         0.14E-01      0.0000082094        2.88
       40        PCG       F         0.13E-01      0.0000076428        2.97
       41        PCG       F         0.17E-01      0.0000083716        3.05
       42        PCG       F         0.14E-01      0.0000077282        3.13
       43        PCG       F         0.15E-01      0.0000088243        3.21
       44        PCG       F         0.11E-01      0.0000069664        3.29
       45        PCG       F         0.12E-01      0.0000072640        3.36
       46        PCG       F         0.15E-01      0.0000079009        3.43
       47        PCG       F         0.14E-01      0.0000066071        3.50
       48        PCG       F         0.14E-01      0.0000064112        3.58
       49        PCG       F         0.14E-01      0.0000056973        3.65
       50        PCG       F         0.15E-01      0.0000065758        3.72
       51        PCG       T         0.15E-01      0.0000074834        3.85
       52        PCG       F         0.13E-01      0.0000077628        3.92
       53        PCG       F         0.12E-01      0.0000071809        3.99
       54        PCG       F         0.14E-01      0.0000075166        4.06
       55        PCG       F         0.15E-01      0.0000089719        4.13
       56        PCG       F         0.15E-01      0.0000099085        4.20
       57        PCG       F         0.16E-01      0.0000112616        4.27
       58        PCG       F         0.14E-01      0.0000126508        4.34
       59        PCG       F         0.13E-01      0.0000137598        4.42
       60        PCG       F         0.14E-01      0.0000152599        4.49
       61        PCG       F         0.15E-01      0.0000168061        4.56
       62        PCG       F         0.16E-01      0.0000198058        4.63
       63        PCG       F         0.13E-01      0.0000195377        4.70
       64        PCG       F         0.16E-01      0.0000228298        4.77
       65        PCG       F         0.14E-01      0.0000224620        4.85
       66        PCG       F         0.15E-01      0.0000254077        4.92
       67        PCG       F         0.14E-01      0.0000222287        4.99
       68        PCG       F         0.13E-01      0.0000239314        5.06
       69        PCG       F         0.12E-01      0.0000201253        5.13
       70        PCG       F         0.13E-01      0.0000202442        5.20
       71        PCG       F         0.14E-01      0.0000202671        5.27
       72        PCG       F         0.16E-01      0.0000202687        5.34
       73        PCG       F         0.16E-01      0.0000207737        5.41
       74        PCG       F         0.14E-01      0.0000218186        5.49
       75        PCG       F         0.14E-01      0.0000210576        5.56
       76        PCG       F         0.15E-01      0.0000211953        5.63
       77        PCG       F         0.17E-01      0.0000221010        5.70
       78        PCG       F         0.14E-01      0.0000256546        5.77
       79        PCG       F         0.11E-01      0.0000206391        5.84
       80        PCG       F         0.15E-01      0.0000226239        5.91
       81        PCG       F         0.13E-01      0.0000180788        5.98
       82        PCG       F         0.15E-01      0.0000189566        6.05
       83        PCG       F         0.13E-01      0.0000144622        6.13
       84        PCG       F         0.15E-01      0.0000123022        6.20
       85        PCG       F         0.14E-01      0.0000107894        6.27
       86        PCG       F         0.13E-01      0.0000110325        6.34
       87        PCG       F         0.11E-01      0.0000092071        6.41
       88        PCG       F         0.13E-01      0.0000083333        6.48
       89        PCG       F         0.13E-01      0.0000071840        6.56
       90        PCG       F         0.14E-01      0.0000062824        6.63
       91        PCG       F         0.13E-01      0.0000058879        6.70
       92        PCG       F         0.17E-01      0.0000061594        6.77
       93        PCG       F         0.13E-01      0.0000054823        6.84
       94        PCG       F         0.14E-01      0.0000062367        6.91
       95        PCG       F         0.12E-01      0.0000063212        6.98
       96        PCG       F         0.13E-01      0.0000069479        7.05
       97        PCG       F         0.15E-01      0.0000082757        7.13
       98        PCG       F         0.13E-01      0.0000069925        7.20
       99        PCG       F         0.15E-01      0.0000063539        7.27
      100        PCG       F         0.16E-01      0.0000068811        7.34
      101        PCG       T         0.18E-01      0.0000076215        7.47
      102        PCG       F         0.14E-01      0.0000066333        7.54
      103        PCG       F         0.15E-01      0.0000053710        7.61
      104        PCG       F         0.13E-01      0.0000043375        7.68
      105        PCG       F         0.15E-01      0.0000047800        7.75
      106        PCG       F         0.13E-01      0.0000041386        7.82
      107        PCG       F         0.16E-01      0.0000044867        7.89
      108        PCG       F         0.13E-01      0.0000046670        7.97
      109        PCG       F         0.11E-01      0.0000038747        8.04
      110        PCG       F         0.12E-01      0.0000030749        8.11
      111        PCG       F         0.13E-01      0.0000027522        8.18
      112        PCG       F         0.16E-01      0.0000032618        8.25
      113        PCG       F         0.15E-01      0.0000029205        8.32
      114        PCG       F         0.16E-01      0.0000028268        8.39
      115        PCG       F         0.13E-01      0.0000026592        8.46
      116        PCG       F         0.14E-01      0.0000032191        8.54
      117        PCG       F         0.13E-01      0.0000036622        8.61
      118        PCG       F         0.12E-01      0.0000032464        8.68
      119        PCG       F         0.14E-01      0.0000025508        8.75
      120        PCG       F         0.13E-01      0.0000021170        8.82
      121        PCG       F         0.15E-01      0.0000022737        8.89
      122        PCG       F         0.16E-01      0.0000022662        8.96
      123        PCG       F         0.14E-01      0.0000020735        9.03
      124        PCG       F         0.15E-01      0.0000019166        9.10
      125        PCG       F         0.14E-01      0.0000018191        9.18
      126        PCG       F         0.13E-01      0.0000016879        9.25
      127        PCG       F         0.14E-01      0.0000019050        9.32
      128        PCG       F         0.13E-01      0.0000021835        9.39
      129        PCG       F         0.13E-01      0.0000019889        9.46
      130        PCG       F         0.13E-01      0.0000017948        9.53
      131        PCG       F         0.14E-01      0.0000019567        9.61
      132        PCG       F         0.15E-01      0.0000024912        9.69
      133        PCG       F         0.15E-01      0.0000028758        9.76
      134        PCG       F         0.11E-01      0.0000027342        9.83
      135        PCG       F         0.12E-01      0.0000022567        9.90
      136        PCG       F         0.17E-01      0.0000024255        9.97
      137        PCG       F         0.20E-01      0.0000033801       10.04
      138        PCG       F         0.14E-01      0.0000037602       10.12
      139        PCG       F         0.12E-01      0.0000034285       10.19
      140        PCG       F         0.12E-01      0.0000033325       10.26
      141        PCG       F         0.13E-01      0.0000028470       10.33
      142        PCG       F         0.15E-01      0.0000030717       10.40
      143        PCG       F         0.15E-01      0.0000031614       10.47
      144        PCG       F         0.14E-01      0.0000030055       10.54
      145        PCG       F         0.13E-01      0.0000028486       10.62
      146        PCG       F         0.12E-01      0.0000029729       10.69
      147        PCG       F         0.14E-01      0.0000028028       10.76
      148        PCG       F         0.15E-01      0.0000028646       10.83
      149        PCG       F         0.15E-01      0.0000033424       10.90
      150        PCG       F         0.14E-01      0.0000026529       10.97
      151        PCG       T         0.16E-01      0.0000026158       11.10
      152        PCG       F         0.15E-01      0.0000022861       11.17
      153        PCG       F         0.15E-01      0.0000022678       11.24
      154        PCG       F         0.14E-01      0.0000023215       11.32
      155        PCG       F         0.14E-01      0.0000022939       11.39
      156        PCG       F         0.14E-01      0.0000023141       11.46
      157        PCG       F         0.13E-01      0.0000022925       11.53
      158        PCG       F         0.12E-01      0.0000021571       11.60
      159        PCG       F         0.13E-01      0.0000017141       11.67
      160        PCG       F         0.14E-01      0.0000015236       11.74
      161        PCG       F         0.15E-01      0.0000014570       11.81
      162        PCG       F         0.17E-01      0.0000014869       11.88
      163        PCG       F         0.15E-01      0.0000015031       11.96
      164        PCG       F         0.13E-01      0.0000013364       12.03
      165        PCG       F         0.14E-01      0.0000011377       12.10
      166        PCG       F         0.18E-01      0.0000014829       12.17
      167        PCG       F         0.14E-01      0.0000016815       12.24
      168        PCG       F         0.11E-01      0.0000015599       12.31
      169        PCG       F         0.13E-01      0.0000013445       12.38
      170        PCG       F         0.13E-01      0.0000011465       12.45
      171        PCG       F         0.14E-01      0.0000012405       12.53
      172        PCG       F         0.15E-01      0.0000012660       12.60
      173        PCG       F         0.16E-01      0.0000013970       12.67
      174        PCG       F         0.13E-01      0.0000012832       12.74
      175        PCG       F         0.13E-01      0.0000012842       12.81
      176        PCG       F         0.12E-01      0.0000011554       12.88
      177        PCG       F         0.16E-01      0.0000012227       12.96
      178        PCG       F         0.13E-01      0.0000011044       13.03
      179        PCG       F         0.16E-01      0.0000012759       13.10
      180        PCG       F         0.13E-01      0.0000009306       13.17
  The linear solver converged in  180 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   17 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021032472        0.17
        2        PCG       F         0.20E-01      0.0031687753        0.24
        3        PCG       F         0.18E-01      0.0041416236        0.31
        4        PCG       F         0.16E-01      0.0052257851        0.38
        5        PCG       F         0.11E-01      0.0031936644        0.45
        6        PCG       F         0.93E-02      0.0017031231        0.53
        7        PCG       F         0.10E-01      0.0012290770        0.60
        8        PCG       F         0.14E-01      0.0013365642        0.67
        9        PCG       F         0.16E-01      0.0016700663        0.74
       10        PCG       F         0.15E-01      0.0014597461        0.81
       11        PCG       F         0.12E-01      0.0011040078        0.88
       12        PCG       F         0.12E-01      0.0009210987        0.95
       13        PCG       F         0.12E-01      0.0008915397        1.02
       14        PCG       F         0.16E-01      0.0011401940        1.10
       15        PCG       F         0.12E-01      0.0010700083        1.17
       16        PCG       F         0.15E-01      0.0007608320        1.24
       17        PCG       F         0.11E-01      0.0004477949        1.31
       18        PCG       F         0.15E-01      0.0004067601        1.38
       19        PCG       F         0.13E-01      0.0003893609        1.45
       20        PCG       F         0.13E-01      0.0004071372        1.52
       21        PCG       F         0.11E-01      0.0002650349        1.59
       22        PCG       F         0.98E-02      0.0001754246        1.66
       23        PCG       F         0.12E-01      0.0001367265        1.74
       24        PCG       F         0.13E-01      0.0001096311        1.81
       25        PCG       F         0.14E-01      0.0001155931        1.88
       26        PCG       F         0.12E-01      0.0000717855        1.95
       27        PCG       F         0.11E-01      0.0000519479        2.02
       28        PCG       F         0.12E-01      0.0000362889        2.09
       29        PCG       F         0.13E-01      0.0000300786        2.16
       30        PCG       F         0.14E-01      0.0000322643        2.23
       31        PCG       F         0.11E-01      0.0000261851        2.30
       32        PCG       F         0.11E-01      0.0000163324        2.38
       33        PCG       F         0.14E-01      0.0000165123        2.45
       34        PCG       F         0.12E-01      0.0000120665        2.52
       35        PCG       F         0.14E-01      0.0000110450        2.59
       36        PCG       F         0.13E-01      0.0000087035        2.66
       37        PCG       F         0.15E-01      0.0000073069        2.73
       38        PCG       F         0.12E-01      0.0000056584        2.80
       39        PCG       F         0.14E-01      0.0000044179        2.87
       40        PCG       F         0.14E-01      0.0000047973        2.95
       41        PCG       F         0.14E-01      0.0000045295        3.02
       42        PCG       F         0.12E-01      0.0000038611        3.09
       43        PCG       F         0.14E-01      0.0000035891        3.16
       44        PCG       F         0.11E-01      0.0000025691        3.23
       45        PCG       F         0.13E-01      0.0000026432        3.30
       46        PCG       F         0.14E-01      0.0000025196        3.37
       47        PCG       F         0.12E-01      0.0000018680        3.44
       48        PCG       F         0.13E-01      0.0000015873        3.51
       49        PCG       F         0.12E-01      0.0000012057        3.59
       50        PCG       F         0.15E-01      0.0000011740        3.66
       51        PCG       T         0.14E-01      0.0000010864        3.78
       52        PCG       F         0.14E-01      0.0000009736        3.86
  The linear solver converged in   52 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   18 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021544157        0.17
        2        PCG       F         0.20E-01      0.0032438038        0.24
        3        PCG       F         0.18E-01      0.0042473207        0.31
        4        PCG       F         0.16E-01      0.0054020331        0.38
        5        PCG       F         0.11E-01      0.0033414112        0.45
        6        PCG       F         0.92E-02      0.0017535689        0.53
        7        PCG       F         0.10E-01      0.0012449153        0.60
        8        PCG       F         0.14E-01      0.0013625545        0.67
        9        PCG       F         0.16E-01      0.0017122476        0.74
       10        PCG       F         0.15E-01      0.0015151838        0.81
       11        PCG       F         0.11E-01      0.0011431099        0.88
       12        PCG       F         0.12E-01      0.0009546952        0.95
       13        PCG       F         0.12E-01      0.0009025817        1.02
       14        PCG       F         0.16E-01      0.0011665605        1.10
       15        PCG       F         0.13E-01      0.0010931345        1.17
       16        PCG       F         0.15E-01      0.0008213607        1.24
       17        PCG       F         0.10E-01      0.0005025797        1.31
       18        PCG       F         0.12E-01      0.0004977400        1.38
       19        PCG       F         0.11E-01      0.0004045449        1.46
       20        PCG       F         0.14E-01      0.0003913147        1.53
       21        PCG       F         0.14E-01      0.0002746206        1.60
       22        PCG       F         0.11E-01      0.0001757457        1.67
       23        PCG       F         0.13E-01      0.0001419511        1.74
       24        PCG       F         0.13E-01      0.0001157680        1.81
       25        PCG       F         0.14E-01      0.0001237886        1.88
       26        PCG       F         0.12E-01      0.0000814244        1.95
       27        PCG       F         0.10E-01      0.0000599252        2.02
       28        PCG       F         0.12E-01      0.0000438980        2.10
       29        PCG       F         0.12E-01      0.0000369262        2.17
       30        PCG       F         0.12E-01      0.0000358368        2.24
       31        PCG       F         0.13E-01      0.0000291331        2.31
       32        PCG       F         0.13E-01      0.0000211731        2.38
       33        PCG       F         0.12E-01      0.0000222818        2.45
       34        PCG       F         0.12E-01      0.0000173551        2.53
       35        PCG       F         0.12E-01      0.0000161080        2.60
       36        PCG       F         0.13E-01      0.0000131726        2.67
       37        PCG       F         0.14E-01      0.0000129327        2.74
       38        PCG       F         0.12E-01      0.0000094607        2.81
       39        PCG       F         0.15E-01      0.0000092754        2.88
       40        PCG       F         0.13E-01      0.0000087344        2.95
       41        PCG       F         0.15E-01      0.0000110434        3.02
       42        PCG       F         0.11E-01      0.0000097280        3.10
       43        PCG       F         0.13E-01      0.0000094024        3.17
       44        PCG       F         0.15E-01      0.0000075279        3.24
       45        PCG       F         0.14E-01      0.0000080383        3.31
       46        PCG       F         0.16E-01      0.0000097434        3.38
       47        PCG       F         0.13E-01      0.0000087683        3.46
       48        PCG       F         0.12E-01      0.0000080532        3.53
       49        PCG       F         0.13E-01      0.0000073436        3.60
       50        PCG       F         0.13E-01      0.0000078293        3.67
       51        PCG       T         0.15E-01      0.0000088023        3.80
       52        PCG       F         0.14E-01      0.0000089570        3.87
       53        PCG       F         0.14E-01      0.0000087883        3.94
       54        PCG       F         0.14E-01      0.0000092669        4.01
       55        PCG       F         0.15E-01      0.0000109931        4.08
       56        PCG       F         0.15E-01      0.0000122079        4.15
       57        PCG       F         0.15E-01      0.0000146038        4.23
       58        PCG       F         0.13E-01      0.0000157147        4.30
       59        PCG       F         0.13E-01      0.0000161578        4.37
       60        PCG       F         0.15E-01      0.0000184144        4.44
       61        PCG       F         0.15E-01      0.0000206003        4.51
       62        PCG       F         0.15E-01      0.0000239363        4.58
       63        PCG       F         0.13E-01      0.0000224540        4.65
       64        PCG       F         0.15E-01      0.0000285330        4.73
       65        PCG       F         0.12E-01      0.0000268715        4.80
       66        PCG       F         0.13E-01      0.0000276011        4.87
       67        PCG       F         0.15E-01      0.0000256902        4.94
       68        PCG       F         0.13E-01      0.0000236653        5.01
       69        PCG       F         0.15E-01      0.0000211665        5.08
       70        PCG       F         0.14E-01      0.0000215872        5.15
       71        PCG       F         0.14E-01      0.0000224647        5.22
       72        PCG       F         0.14E-01      0.0000249809        5.30
       73        PCG       F         0.12E-01      0.0000250020        5.37
       74        PCG       F         0.13E-01      0.0000220532        5.44
       75        PCG       F         0.16E-01      0.0000232284        5.51
       76        PCG       F         0.15E-01      0.0000241158        5.58
       77        PCG       F         0.15E-01      0.0000259647        5.65
       78        PCG       F         0.14E-01      0.0000240824        5.72
       79        PCG       F         0.16E-01      0.0000206343        5.79
       80        PCG       F         0.16E-01      0.0000259964        5.87
       81        PCG       F         0.12E-01      0.0000223163        5.94
       82        PCG       F         0.12E-01      0.0000217981        6.01
       83        PCG       F         0.13E-01      0.0000172546        6.08
       84        PCG       F         0.14E-01      0.0000164214        6.15
       85        PCG       F         0.13E-01      0.0000132747        6.22
       86        PCG       F         0.14E-01      0.0000113488        6.29
       87        PCG       F         0.16E-01      0.0000103621        6.36
       88        PCG       F         0.15E-01      0.0000100818        6.43
       89        PCG       F         0.15E-01      0.0000092049        6.51
       90        PCG       F         0.15E-01      0.0000083854        6.58
       91        PCG       F         0.14E-01      0.0000082832        6.65
       92        PCG       F         0.17E-01      0.0000087018        6.72
       93        PCG       F         0.14E-01      0.0000080828        6.79
       94        PCG       F         0.14E-01      0.0000096170        6.86
       95        PCG       F         0.12E-01      0.0000095727        6.93
       96        PCG       F         0.14E-01      0.0000103187        7.00
       97        PCG       F         0.17E-01      0.0000123328        7.08
       98        PCG       F         0.13E-01      0.0000109041        7.15
       99        PCG       F         0.14E-01      0.0000097704        7.22
      100        PCG       F         0.16E-01      0.0000104314        7.29
      101        PCG       T         0.17E-01      0.0000111839        7.42
      102        PCG       F         0.14E-01      0.0000094173        7.50
      103        PCG       F         0.15E-01      0.0000073311        7.57
      104        PCG       F         0.14E-01      0.0000058644        7.64
      105        PCG       F         0.16E-01      0.0000065553        7.71
      106        PCG       F         0.12E-01      0.0000060636        7.78
      107        PCG       F         0.13E-01      0.0000066576        7.85
      108        PCG       F         0.11E-01      0.0000060740        7.92
      109        PCG       F         0.12E-01      0.0000046311        8.00
      110        PCG       F         0.14E-01      0.0000037336        8.07
      111        PCG       F         0.14E-01      0.0000036013        8.14
      112        PCG       F         0.16E-01      0.0000043150        8.21
      113        PCG       F         0.14E-01      0.0000037980        8.28
      114        PCG       F         0.15E-01      0.0000035224        8.35
      115        PCG       F         0.13E-01      0.0000032900        8.42
      116        PCG       F         0.14E-01      0.0000039255        8.49
      117        PCG       F         0.14E-01      0.0000044853        8.57
      118        PCG       F         0.12E-01      0.0000039925        8.64
      119        PCG       F         0.13E-01      0.0000030185        8.71
      120        PCG       F         0.13E-01      0.0000024792        8.78
      121        PCG       F         0.15E-01      0.0000027143        8.85
      122        PCG       F         0.15E-01      0.0000028451        8.92
      123        PCG       F         0.12E-01      0.0000026684        8.99
      124        PCG       F         0.13E-01      0.0000025547        9.06
      125        PCG       F         0.12E-01      0.0000021010        9.14
      126        PCG       F         0.14E-01      0.0000019023        9.21
      127        PCG       F         0.15E-01      0.0000021406        9.28
      128        PCG       F         0.14E-01      0.0000025529        9.35
      129        PCG       F         0.13E-01      0.0000026853        9.42
      130        PCG       F         0.11E-01      0.0000021792        9.49
      131        PCG       F         0.14E-01      0.0000021089        9.56
      132        PCG       F         0.17E-01      0.0000025359        9.63
      133        PCG       F         0.20E-01      0.0000030171        9.71
      134        PCG       F         0.14E-01      0.0000029814        9.78
      135        PCG       F         0.13E-01      0.0000027399        9.85
      136        PCG       F         0.15E-01      0.0000028956        9.92
      137        PCG       F         0.18E-01      0.0000041137        9.99
      138        PCG       F         0.12E-01      0.0000042521       10.06
      139        PCG       F         0.13E-01      0.0000036185       10.13
      140        PCG       F         0.13E-01      0.0000034014       10.20
      141        PCG       F         0.14E-01      0.0000029164       10.27
      142        PCG       F         0.16E-01      0.0000032638       10.35
      143        PCG       F         0.15E-01      0.0000034123       10.42
      144        PCG       F         0.15E-01      0.0000030518       10.49
      145        PCG       F         0.14E-01      0.0000027643       10.56
      146        PCG       F         0.14E-01      0.0000032848       10.63
      147        PCG       F         0.11E-01      0.0000031975       10.70
      148        PCG       F         0.14E-01      0.0000030567       10.77
      149        PCG       F         0.16E-01      0.0000036646       10.84
      150        PCG       F         0.13E-01      0.0000029127       10.91
      151        PCG       T         0.14E-01      0.0000028410       11.04
      152        PCG       F         0.13E-01      0.0000026048       11.11
      153        PCG       F         0.13E-01      0.0000027142       11.18
      154        PCG       F         0.12E-01      0.0000025853       11.26
      155        PCG       F         0.15E-01      0.0000024907       11.33
      156        PCG       F         0.15E-01      0.0000023666       11.40
      157        PCG       F         0.15E-01      0.0000022163       11.47
      158        PCG       F         0.15E-01      0.0000022826       11.54
      159        PCG       F         0.14E-01      0.0000020072       11.61
      160        PCG       F         0.14E-01      0.0000018521       11.68
      161        PCG       F         0.15E-01      0.0000017258       11.75
      162        PCG       F         0.17E-01      0.0000017405       11.83
      163        PCG       F         0.15E-01      0.0000018145       11.90
      164        PCG       F         0.13E-01      0.0000017062       11.97
      165        PCG       F         0.14E-01      0.0000014934       12.04
      166        PCG       F         0.17E-01      0.0000019770       12.11
      167        PCG       F         0.13E-01      0.0000020802       12.18
      168        PCG       F         0.12E-01      0.0000018827       12.25
      169        PCG       F         0.14E-01      0.0000018228       12.32
      170        PCG       F         0.12E-01      0.0000015820       12.39
      171        PCG       F         0.13E-01      0.0000015962       12.47
      172        PCG       F         0.15E-01      0.0000016288       12.54
      173        PCG       F         0.15E-01      0.0000017967       12.61
      174        PCG       F         0.13E-01      0.0000016214       12.68
      175        PCG       F         0.13E-01      0.0000016355       12.75
      176        PCG       F         0.12E-01      0.0000014346       12.82
      177        PCG       F         0.15E-01      0.0000016301       12.89
      178        PCG       F         0.12E-01      0.0000013173       12.96
      179        PCG       F         0.15E-01      0.0000015028       13.04
      180        PCG       F         0.14E-01      0.0000011822       13.11
      181        PCG       F         0.13E-01      0.0000011265       13.18
      182        PCG       F         0.13E-01      0.0000010716       13.25
      183        PCG       F         0.15E-01      0.0000012246       13.32
      184        PCG       F         0.14E-01      0.0000013356       13.39
      185        PCG       F         0.12E-01      0.0000010335       13.46
      186        PCG       F         0.11E-01      0.0000007679       13.53
  The linear solver converged in  186 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   19 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0057807364        0.17
        2        PCG       F         0.20E-01      0.0087087110        0.24
        3        PCG       F         0.18E-01      0.0113812667        0.31
        4        PCG       F         0.16E-01      0.0143864253        0.38
        5        PCG       F         0.11E-01      0.0088332251        0.45
        6        PCG       F         0.92E-02      0.0047006154        0.53
        7        PCG       F         0.10E-01      0.0033661178        0.60
        8        PCG       F         0.14E-01      0.0036628434        0.67
        9        PCG       F         0.16E-01      0.0045810133        0.74
       10        PCG       F         0.15E-01      0.0039813205        0.81
       11        PCG       F         0.12E-01      0.0030134973        0.88
       12        PCG       F         0.12E-01      0.0025160972        0.95
       13        PCG       F         0.12E-01      0.0024671167        1.02
       14        PCG       F         0.16E-01      0.0031371499        1.09
       15        PCG       F         0.12E-01      0.0029621780        1.16
       16        PCG       F         0.14E-01      0.0020880565        1.24
       17        PCG       F         0.11E-01      0.0012286897        1.31
       18        PCG       F         0.15E-01      0.0011100051        1.38
       19        PCG       F         0.14E-01      0.0010566022        1.45
       20        PCG       F         0.14E-01      0.0011002169        1.52
       21        PCG       F         0.11E-01      0.0007129223        1.59
       22        PCG       F         0.98E-02      0.0004837434        1.66
       23        PCG       F         0.12E-01      0.0003731584        1.73
       24        PCG       F         0.13E-01      0.0002964418        1.80
       25        PCG       F         0.14E-01      0.0003205913        1.87
       26        PCG       F         0.11E-01      0.0002066291        1.95
       27        PCG       F         0.10E-01      0.0001489953        2.02
       28        PCG       F         0.12E-01      0.0001033150        2.09
       29        PCG       F         0.13E-01      0.0000847306        2.16
       30        PCG       F         0.13E-01      0.0000868163        2.23
       31        PCG       F         0.12E-01      0.0000681821        2.30
       32        PCG       F         0.12E-01      0.0000437048        2.37
       33        PCG       F         0.14E-01      0.0000444696        2.44
       34        PCG       F         0.12E-01      0.0000325316        2.52
       35        PCG       F         0.14E-01      0.0000298006        2.59
       36        PCG       F         0.13E-01      0.0000234984        2.66
       37        PCG       F         0.14E-01      0.0000206345        2.73
       38        PCG       F         0.11E-01      0.0000159368        2.80
       39        PCG       F         0.12E-01      0.0000132517        2.87
       40        PCG       F         0.11E-01      0.0000118656        2.94
       41        PCG       F         0.15E-01      0.0000114405        3.01
       42        PCG       F         0.13E-01      0.0000093390        3.08
       43        PCG       F         0.15E-01      0.0000088158        3.16
       44        PCG       F         0.12E-01      0.0000059451        3.23
       45        PCG       F         0.15E-01      0.0000060615        3.30
       46        PCG       F         0.15E-01      0.0000055908        3.37
       47        PCG       F         0.13E-01      0.0000040872        3.44
       48        PCG       F         0.14E-01      0.0000033676        3.51
       49        PCG       F         0.12E-01      0.0000027148        3.58
       50        PCG       F         0.13E-01      0.0000026359        3.65
       51        PCG       T         0.12E-01      0.0000023707        3.78
       52        PCG       F         0.12E-01      0.0000019953        3.85
       53        PCG       F         0.11E-01      0.0000015049        3.92
       54        PCG       F         0.13E-01      0.0000012828        4.00
       55        PCG       F         0.15E-01      0.0000012088        4.07
       56        PCG       F         0.13E-01      0.0000012709        4.14
       57        PCG       F         0.12E-01      0.0000011401        4.21
       58        PCG       F         0.12E-01      0.0000009641        4.28
  The linear solver converged in   58 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   20 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0057064472        0.17
        2        PCG       F         0.20E-01      0.0085842671        0.24
        3        PCG       F         0.18E-01      0.0112229675        0.31
        4        PCG       F         0.16E-01      0.0142776650        0.38
        5        PCG       F         0.11E-01      0.0088094936        0.45
        6        PCG       F         0.91E-02      0.0046220729        0.53
        7        PCG       F         0.10E-01      0.0032904193        0.60
        8        PCG       F         0.14E-01      0.0036136081        0.67
        9        PCG       F         0.16E-01      0.0045487302        0.74
       10        PCG       F         0.15E-01      0.0040026240        0.81
       11        PCG       F         0.11E-01      0.0030235506        0.88
       12        PCG       F         0.12E-01      0.0025174338        0.95
       13        PCG       F         0.12E-01      0.0023878964        1.02
       14        PCG       F         0.16E-01      0.0030719673        1.09
       15        PCG       F         0.13E-01      0.0028959348        1.17
       16        PCG       F         0.15E-01      0.0020818177        1.24
       17        PCG       F         0.11E-01      0.0012302904        1.31
       18        PCG       F         0.15E-01      0.0011492358        1.38
       19        PCG       F         0.12E-01      0.0011341235        1.45
       20        PCG       F         0.12E-01      0.0011311776        1.52
       21        PCG       F         0.12E-01      0.0007323313        1.59
       22        PCG       F         0.11E-01      0.0004677580        1.66
       23        PCG       F         0.13E-01      0.0003749952        1.74
       24        PCG       F         0.13E-01      0.0003080693        1.81
       25        PCG       F         0.13E-01      0.0003355889        1.88
       26        PCG       F         0.11E-01      0.0002220890        1.95
       27        PCG       F         0.10E-01      0.0001514261        2.02
       28        PCG       F         0.13E-01      0.0001078019        2.09
       29        PCG       F         0.13E-01      0.0000893875        2.16
       30        PCG       F         0.14E-01      0.0000938835        2.23
       31        PCG       F         0.12E-01      0.0000773920        2.31
       32        PCG       F         0.12E-01      0.0000536632        2.38
       33        PCG       F         0.12E-01      0.0000572832        2.45
       34        PCG       F         0.12E-01      0.0000436814        2.52
       35        PCG       F         0.13E-01      0.0000402307        2.59
       36        PCG       F         0.13E-01      0.0000324279        2.66
       37        PCG       F         0.14E-01      0.0000317391        2.73
       38        PCG       F         0.12E-01      0.0000229126        2.80
       39        PCG       F         0.15E-01      0.0000216661        2.87
       40        PCG       F         0.13E-01      0.0000199816        2.95
       41        PCG       F         0.17E-01      0.0000228844        3.02
       42        PCG       F         0.13E-01      0.0000218999        3.09
       43        PCG       F         0.13E-01      0.0000238690        3.16
       44        PCG       F         0.11E-01      0.0000171342        3.23
       45        PCG       F         0.14E-01      0.0000176824        3.30
       46        PCG       F         0.16E-01      0.0000202350        3.37
       47        PCG       F         0.13E-01      0.0000177415        3.44
       48        PCG       F         0.12E-01      0.0000178529        3.52
       49        PCG       F         0.12E-01      0.0000154770        3.59
       50        PCG       F         0.13E-01      0.0000160236        3.66
       51        PCG       T         0.15E-01      0.0000174068        3.79
       52        PCG       F         0.15E-01      0.0000174167        3.86
       53        PCG       F         0.15E-01      0.0000165026        3.93
       54        PCG       F         0.15E-01      0.0000176325        4.00
       55        PCG       F         0.16E-01      0.0000212927        4.07
       56        PCG       F         0.15E-01      0.0000240140        4.14
       57        PCG       F         0.15E-01      0.0000261880        4.21
       58        PCG       F         0.15E-01      0.0000285022        4.28
       59        PCG       F         0.14E-01      0.0000320618        4.36
       60        PCG       F         0.14E-01      0.0000357402        4.43
       61        PCG       F         0.14E-01      0.0000384442        4.50
       62        PCG       F         0.16E-01      0.0000435604        4.57
       63        PCG       F         0.13E-01      0.0000443755        4.64
       64        PCG       F         0.15E-01      0.0000498020        4.71
       65        PCG       F         0.14E-01      0.0000486839        4.78
       66        PCG       F         0.15E-01      0.0000548384        4.85
       67        PCG       F         0.13E-01      0.0000472393        4.93
       68        PCG       F         0.13E-01      0.0000516429        5.00
       69        PCG       F         0.12E-01      0.0000431527        5.07
       70        PCG       F         0.13E-01      0.0000433752        5.14
       71        PCG       F         0.13E-01      0.0000444791        5.21
       72        PCG       F         0.15E-01      0.0000446986        5.28
       73        PCG       F         0.15E-01      0.0000483523        5.35
       74        PCG       F         0.12E-01      0.0000509810        5.42
       75        PCG       F         0.13E-01      0.0000489951        5.49
       76        PCG       F         0.14E-01      0.0000499341        5.57
       77        PCG       F         0.14E-01      0.0000547520        5.64
       78        PCG       F         0.13E-01      0.0000512438        5.71
       79        PCG       F         0.15E-01      0.0000427661        5.78
       80        PCG       F         0.18E-01      0.0000510115        5.85
       81        PCG       F         0.14E-01      0.0000420912        5.92
       82        PCG       F         0.15E-01      0.0000466003        5.99
       83        PCG       F         0.12E-01      0.0000380918        6.06
       84        PCG       F         0.14E-01      0.0000353329        6.14
       85        PCG       F         0.12E-01      0.0000321988        6.21
       86        PCG       F         0.12E-01      0.0000273335        6.28
       87        PCG       F         0.14E-01      0.0000235623        6.35
       88        PCG       F         0.15E-01      0.0000228339        6.42
       89        PCG       F         0.15E-01      0.0000211180        6.49
       90        PCG       F         0.15E-01      0.0000192006        6.56
       91        PCG       F         0.14E-01      0.0000188925        6.63
       92        PCG       F         0.17E-01      0.0000193772        6.70
       93        PCG       F         0.14E-01      0.0000176392        6.78
       94        PCG       F         0.16E-01      0.0000210261        6.85
       95        PCG       F         0.12E-01      0.0000237993        6.92
       96        PCG       F         0.12E-01      0.0000244775        6.99
       97        PCG       F         0.17E-01      0.0000272483        7.06
       98        PCG       F         0.13E-01      0.0000259272        7.13
       99        PCG       F         0.13E-01      0.0000234126        7.20
      100        PCG       F         0.15E-01      0.0000245528        7.28
      101        PCG       T         0.18E-01      0.0000255688        7.40
      102        PCG       F         0.14E-01      0.0000223476        7.47
      103        PCG       F         0.14E-01      0.0000172864        7.55
      104        PCG       F         0.13E-01      0.0000137050        7.62
      105        PCG       F         0.17E-01      0.0000148351        7.69
      106        PCG       F         0.13E-01      0.0000140022        7.76
      107        PCG       F         0.14E-01      0.0000150889        7.83
      108        PCG       F         0.12E-01      0.0000146196        7.91
      109        PCG       F         0.11E-01      0.0000108247        7.98
      110        PCG       F         0.14E-01      0.0000084118        8.05
      111        PCG       F         0.14E-01      0.0000082959        8.12
      112        PCG       F         0.17E-01      0.0000098957        8.19
      113        PCG       F         0.13E-01      0.0000088067        8.26
      114        PCG       F         0.15E-01      0.0000077103        8.33
      115        PCG       F         0.14E-01      0.0000072115        8.41
      116        PCG       F         0.16E-01      0.0000085604        8.48
      117        PCG       F         0.16E-01      0.0000087781        8.55
      118        PCG       F         0.14E-01      0.0000084221        8.62
      119        PCG       F         0.12E-01      0.0000069297        8.69
      120        PCG       F         0.11E-01      0.0000059694        8.76
      121        PCG       F         0.13E-01      0.0000063909        8.83
      122        PCG       F         0.14E-01      0.0000058725        8.91
      123        PCG       F         0.13E-01      0.0000053711        8.98
      124        PCG       F         0.15E-01      0.0000047534        9.05
      125        PCG       F         0.14E-01      0.0000047734        9.12
      126        PCG       F         0.12E-01      0.0000044794        9.19
      127        PCG       F         0.13E-01      0.0000045211        9.27
      128        PCG       F         0.15E-01      0.0000050759        9.34
      129        PCG       F         0.15E-01      0.0000045917        9.41
      130        PCG       F         0.14E-01      0.0000040833        9.48
      131        PCG       F         0.17E-01      0.0000044563        9.55
      132        PCG       F         0.18E-01      0.0000067288        9.62
      133        PCG       F         0.13E-01      0.0000065336        9.69
      134        PCG       F         0.13E-01      0.0000058539        9.76
      135        PCG       F         0.13E-01      0.0000060682        9.83
      136        PCG       F         0.12E-01      0.0000064830        9.90
      137        PCG       F         0.17E-01      0.0000075905        9.98
      138        PCG       F         0.15E-01      0.0000085336       10.05
      139        PCG       F         0.13E-01      0.0000071048       10.12
      140        PCG       F         0.13E-01      0.0000074753       10.19
      141        PCG       F         0.11E-01      0.0000064049       10.26
      142        PCG       F         0.14E-01      0.0000069072       10.33
      143        PCG       F         0.15E-01      0.0000071133       10.40
      144        PCG       F         0.15E-01      0.0000062192       10.47
      145        PCG       F         0.14E-01      0.0000053999       10.54
      146        PCG       F         0.17E-01      0.0000057749       10.62
      147        PCG       F         0.15E-01      0.0000064362       10.69
      148        PCG       F         0.14E-01      0.0000068950       10.76
      149        PCG       F         0.16E-01      0.0000072301       10.83
      150        PCG       F         0.12E-01      0.0000066816       10.90
      151        PCG       T         0.12E-01      0.0000060452       11.03
      152        PCG       F         0.13E-01      0.0000050736       11.10
      153        PCG       F         0.16E-01      0.0000050665       11.18
      154        PCG       F         0.16E-01      0.0000056030       11.25
      155        PCG       F         0.14E-01      0.0000057145       11.32
      156        PCG       F         0.13E-01      0.0000054643       11.39
      157        PCG       F         0.12E-01      0.0000051685       11.46
      158        PCG       F         0.13E-01      0.0000053507       11.53
      159        PCG       F         0.12E-01      0.0000044612       11.60
      160        PCG       F         0.14E-01      0.0000041086       11.67
      161        PCG       F         0.14E-01      0.0000038196       11.74
      162        PCG       F         0.17E-01      0.0000037134       11.82
      163        PCG       F         0.17E-01      0.0000037322       11.89
      164        PCG       F         0.15E-01      0.0000038122       11.96
      165        PCG       F         0.13E-01      0.0000034972       12.03
      166        PCG       F         0.16E-01      0.0000043908       12.10
      167        PCG       F         0.13E-01      0.0000047386       12.17
      168        PCG       F         0.11E-01      0.0000041595       12.24
      169        PCG       F         0.15E-01      0.0000036617       12.31
      170        PCG       F         0.14E-01      0.0000033062       12.39
      171        PCG       F         0.15E-01      0.0000037506       12.46
      172        PCG       F         0.14E-01      0.0000036829       12.53
      173        PCG       F         0.15E-01      0.0000039983       12.60
      174        PCG       F         0.12E-01      0.0000036659       12.67
      175        PCG       F         0.14E-01      0.0000035827       12.74
      176        PCG       F         0.12E-01      0.0000034712       12.81
      177        PCG       F         0.15E-01      0.0000033887       12.88
      178        PCG       F         0.13E-01      0.0000030309       12.96
      179        PCG       F         0.16E-01      0.0000035232       13.03
      180        PCG       F         0.13E-01      0.0000025324       13.10
      181        PCG       F         0.15E-01      0.0000023821       13.17
      182        PCG       F         0.15E-01      0.0000025167       13.24
      183        PCG       F         0.15E-01      0.0000029653       13.31
      184        PCG       F         0.13E-01      0.0000030399       13.38
      185        PCG       F         0.10E-01      0.0000021648       13.45
      186        PCG       F         0.12E-01      0.0000017825       13.52
      187        PCG       F         0.15E-01      0.0000019541       13.60
      188        PCG       F         0.14E-01      0.0000022230       13.67
      189        PCG       F         0.16E-01      0.0000023343       13.74
      190        PCG       F         0.14E-01      0.0000022674       13.81
      191        PCG       F         0.11E-01      0.0000016877       13.88
      192        PCG       F         0.13E-01      0.0000016343       13.95
      193        PCG       F         0.13E-01      0.0000015454       14.02
      194        PCG       F         0.14E-01      0.0000015819       14.09
      195        PCG       F         0.14E-01      0.0000016001       14.16
      196        PCG       F         0.11E-01      0.0000010426       14.24
      197        PCG       F         0.13E-01      0.0000008348       14.31
  The linear solver converged in  197 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   21 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0059843395        0.17
        2        PCG       F         0.20E-01      0.0090172649        0.24
        3        PCG       F         0.18E-01      0.0117916696        0.31
        4        PCG       F         0.16E-01      0.0148978303        0.39
        5        PCG       F         0.11E-01      0.0091343924        0.46
        6        PCG       F         0.92E-02      0.0048594526        0.53
        7        PCG       F         0.10E-01      0.0034844815        0.60
        8        PCG       F         0.14E-01      0.0037966463        0.67
        9        PCG       F         0.16E-01      0.0047566518        0.74
       10        PCG       F         0.15E-01      0.0041661679        0.81
       11        PCG       F         0.12E-01      0.0031669109        0.88
       12        PCG       F         0.12E-01      0.0026346325        0.96
       13        PCG       F         0.12E-01      0.0025146750        1.03
       14        PCG       F         0.16E-01      0.0032284139        1.10
       15        PCG       F         0.13E-01      0.0030418506        1.17
       16        PCG       F         0.15E-01      0.0021638840        1.24
       17        PCG       F         0.11E-01      0.0012755058        1.31
       18        PCG       F         0.15E-01      0.0011592490        1.38
       19        PCG       F         0.13E-01      0.0010943695        1.45
       20        PCG       F         0.14E-01      0.0011143393        1.53
       21        PCG       F         0.11E-01      0.0007077341        1.60
       22        PCG       F         0.10E-01      0.0005060514        1.67
       23        PCG       F         0.12E-01      0.0004025889        1.74
       24        PCG       F         0.12E-01      0.0003252390        1.81
       25        PCG       F         0.13E-01      0.0003314040        1.88
       26        PCG       F         0.12E-01      0.0002069645        1.95
       27        PCG       F         0.11E-01      0.0001456891        2.02
       28        PCG       F         0.13E-01      0.0001042885        2.10
       29        PCG       F         0.13E-01      0.0000896067        2.17
       30        PCG       F         0.12E-01      0.0000936644        2.24
       31        PCG       F         0.11E-01      0.0000710527        2.31
       32        PCG       F         0.12E-01      0.0000453404        2.38
       33        PCG       F         0.14E-01      0.0000459031        2.45
       34        PCG       F         0.12E-01      0.0000334081        2.53
       35        PCG       F         0.14E-01      0.0000304823        2.60
       36        PCG       F         0.13E-01      0.0000239192        2.67
       37        PCG       F         0.15E-01      0.0000204524        2.74
       38        PCG       F         0.12E-01      0.0000159384        2.81
       39        PCG       F         0.13E-01      0.0000132753        2.88
       40        PCG       F         0.11E-01      0.0000127002        2.95
       41        PCG       F         0.14E-01      0.0000118743        3.02
       42        PCG       F         0.13E-01      0.0000096655        3.09
       43        PCG       F         0.14E-01      0.0000092318        3.17
       44        PCG       F         0.11E-01      0.0000062265        3.24
       45        PCG       F         0.14E-01      0.0000063413        3.31
       46        PCG       F         0.14E-01      0.0000062189        3.38
       47        PCG       F         0.11E-01      0.0000046398        3.45
       48        PCG       F         0.12E-01      0.0000039226        3.52
       49        PCG       F         0.11E-01      0.0000028481        3.59
       50        PCG       F         0.12E-01      0.0000025929        3.66
       51        PCG       T         0.13E-01      0.0000022913        3.79
       52        PCG       F         0.13E-01      0.0000018541        3.86
       53        PCG       F         0.13E-01      0.0000014134        3.93
       54        PCG       F         0.13E-01      0.0000012665        4.01
       55        PCG       F         0.12E-01      0.0000012541        4.08
       56        PCG       F         0.12E-01      0.0000010658        4.15
       57        PCG       F         0.14E-01      0.0000009426        4.22
  The linear solver converged in   57 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   22 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0059552887        0.17
        2        PCG       F         0.20E-01      0.0089615114        0.24
        3        PCG       F         0.18E-01      0.0117213879        0.31
        4        PCG       F         0.16E-01      0.0148991630        0.38
        5        PCG       F         0.11E-01      0.0091830835        0.46
        6        PCG       F         0.92E-02      0.0048192602        0.53
        7        PCG       F         0.10E-01      0.0034381714        0.60
        8        PCG       F         0.14E-01      0.0037715746        0.67
        9        PCG       F         0.16E-01      0.0047396700        0.74
       10        PCG       F         0.15E-01      0.0041801582        0.81
       11        PCG       F         0.11E-01      0.0031514602        0.89
       12        PCG       F         0.12E-01      0.0026258585        0.97
       13        PCG       F         0.12E-01      0.0024856744        1.04
       14        PCG       F         0.16E-01      0.0031998998        1.11
       15        PCG       F         0.13E-01      0.0030067548        1.18
       16        PCG       F         0.15E-01      0.0021594959        1.25
       17        PCG       F         0.11E-01      0.0012673545        1.32
       18        PCG       F         0.15E-01      0.0011398685        1.40
       19        PCG       F         0.14E-01      0.0010994816        1.47
       20        PCG       F         0.14E-01      0.0011627168        1.54
       21        PCG       F         0.11E-01      0.0007493682        1.61
       22        PCG       F         0.10E-01      0.0005010309        1.68
       23        PCG       F         0.12E-01      0.0003921947        1.75
       24        PCG       F         0.13E-01      0.0003157098        1.82
       25        PCG       F         0.14E-01      0.0003430036        1.89
       26        PCG       F         0.11E-01      0.0002244831        1.96
       27        PCG       F         0.10E-01      0.0001589555        2.04
       28        PCG       F         0.12E-01      0.0001134690        2.11
       29        PCG       F         0.12E-01      0.0000945496        2.18
       30        PCG       F         0.13E-01      0.0000954464        2.25
       31        PCG       F         0.13E-01      0.0000764083        2.32
       32        PCG       F         0.13E-01      0.0000528356        2.39
       33        PCG       F         0.13E-01      0.0000571512        2.46
       34        PCG       F         0.11E-01      0.0000439575        2.54
       35        PCG       F         0.12E-01      0.0000396852        2.61
       36        PCG       F         0.13E-01      0.0000314205        2.68
       37        PCG       F         0.14E-01      0.0000301561        2.75
       38        PCG       F         0.12E-01      0.0000213847        2.82
       39        PCG       F         0.14E-01      0.0000200534        2.89
       40        PCG       F         0.13E-01      0.0000182628        2.96
       41        PCG       F         0.16E-01      0.0000219353        3.03
       42        PCG       F         0.11E-01      0.0000200170        3.11
       43        PCG       F         0.12E-01      0.0000186915        3.18
       44        PCG       F         0.14E-01      0.0000139108        3.25
       45        PCG       F         0.14E-01      0.0000142263        3.32
       46        PCG       F         0.15E-01      0.0000168395        3.39
       47        PCG       F         0.12E-01      0.0000147880        3.46
       48        PCG       F         0.11E-01      0.0000127946        3.53
       49        PCG       F         0.13E-01      0.0000108650        3.60
       50        PCG       F         0.14E-01      0.0000111461        3.68
       51        PCG       T         0.15E-01      0.0000122018        3.80
       52        PCG       F         0.14E-01      0.0000121112        3.88
       53        PCG       F         0.14E-01      0.0000113592        3.95
       54        PCG       F         0.14E-01      0.0000116953        4.02
       55        PCG       F         0.15E-01      0.0000136087        4.09
       56        PCG       F         0.14E-01      0.0000146947        4.16
       57        PCG       F         0.15E-01      0.0000168548        4.23
       58        PCG       F         0.13E-01      0.0000181940        4.31
       59        PCG       F         0.13E-01      0.0000187080        4.38
       60        PCG       F         0.15E-01      0.0000208031        4.45
       61        PCG       F         0.15E-01      0.0000232135        4.52
       62        PCG       F         0.15E-01      0.0000273206        4.59
       63        PCG       F         0.13E-01      0.0000256745        4.66
       64        PCG       F         0.17E-01      0.0000305426        4.73
       65        PCG       F         0.14E-01      0.0000310165        4.81
       66        PCG       F         0.14E-01      0.0000368645        4.88
       67        PCG       F         0.12E-01      0.0000337164        4.95
       68        PCG       F         0.12E-01      0.0000317019        5.02
       69        PCG       F         0.14E-01      0.0000271694        5.09
       70        PCG       F         0.14E-01      0.0000276332        5.16
       71        PCG       F         0.15E-01      0.0000288292        5.23
       72        PCG       F         0.16E-01      0.0000295701        5.30
       73        PCG       F         0.16E-01      0.0000306622        5.38
       74        PCG       F         0.15E-01      0.0000340739        5.45
       75        PCG       F         0.14E-01      0.0000337709        5.52
       76        PCG       F         0.15E-01      0.0000341265        5.59
       77        PCG       F         0.17E-01      0.0000346314        5.66
       78        PCG       F         0.17E-01      0.0000393019        5.73
       79        PCG       F         0.12E-01      0.0000389000        5.80
       80        PCG       F         0.14E-01      0.0000426101        5.87
       81        PCG       F         0.12E-01      0.0000334723        5.95
       82        PCG       F         0.15E-01      0.0000359325        6.02
       83        PCG       F         0.12E-01      0.0000298755        6.09
       84        PCG       F         0.15E-01      0.0000255034        6.16
       85        PCG       F         0.15E-01      0.0000215098        6.23
       86        PCG       F         0.15E-01      0.0000211971        6.30
       87        PCG       F         0.14E-01      0.0000194436        6.37
       88        PCG       F         0.15E-01      0.0000183716        6.44
       89        PCG       F         0.14E-01      0.0000179416        6.51
       90        PCG       F         0.13E-01      0.0000160385        6.59
       91        PCG       F         0.12E-01      0.0000177400        6.66
       92        PCG       F         0.13E-01      0.0000162442        6.73
       93        PCG       F         0.14E-01      0.0000141512        6.80
       94        PCG       F         0.17E-01      0.0000155567        6.87
       95        PCG       F         0.15E-01      0.0000182667        6.94
       96        PCG       F         0.13E-01      0.0000225241        7.01
       97        PCG       F         0.14E-01      0.0000230220        7.08
       98        PCG       F         0.12E-01      0.0000224416        7.16
       99        PCG       F         0.12E-01      0.0000200837        7.23
      100        PCG       F         0.15E-01      0.0000209010        7.30
      101        PCG       T         0.18E-01      0.0000219306        7.43
      102        PCG       F         0.14E-01      0.0000195480        7.50
      103        PCG       F         0.14E-01      0.0000153212        7.57
      104        PCG       F         0.13E-01      0.0000121501        7.64
      105        PCG       F         0.17E-01      0.0000130192        7.71
      106        PCG       F         0.14E-01      0.0000121304        7.78
      107        PCG       F         0.15E-01      0.0000125267        7.85
      108        PCG       F         0.13E-01      0.0000130097        7.92
      109        PCG       F         0.10E-01      0.0000104414        8.00
      110        PCG       F         0.12E-01      0.0000078184        8.07
      111        PCG       F         0.14E-01      0.0000075961        8.14
      112        PCG       F         0.16E-01      0.0000089400        8.21
      113        PCG       F         0.13E-01      0.0000078668        8.28
      114        PCG       F         0.15E-01      0.0000069023        8.35
      115        PCG       F         0.14E-01      0.0000064765        8.42
      116        PCG       F         0.16E-01      0.0000076257        8.49
      117        PCG       F         0.16E-01      0.0000077185        8.57
      118        PCG       F         0.15E-01      0.0000072110        8.64
      119        PCG       F         0.12E-01      0.0000058791        8.71
      120        PCG       F         0.11E-01      0.0000052514        8.78
      121        PCG       F         0.13E-01      0.0000056740        8.85
      122        PCG       F         0.14E-01      0.0000050762        8.92
      123        PCG       F         0.13E-01      0.0000045740        8.99
      124        PCG       F         0.15E-01      0.0000038093        9.06
      125        PCG       F         0.15E-01      0.0000034398        9.13
      126        PCG       F         0.15E-01      0.0000033568        9.21
      127        PCG       F         0.15E-01      0.0000036846        9.28
      128        PCG       F         0.15E-01      0.0000043808        9.35
      129        PCG       F         0.12E-01      0.0000039065        9.42
      130        PCG       F         0.12E-01      0.0000033173        9.49
      131        PCG       F         0.15E-01      0.0000034445        9.56
      132        PCG       F         0.17E-01      0.0000051132        9.63
      133        PCG       F         0.13E-01      0.0000048801        9.70
      134        PCG       F         0.13E-01      0.0000044318        9.78
      135        PCG       F         0.12E-01      0.0000043563        9.85
      136        PCG       F         0.13E-01      0.0000044087        9.92
      137        PCG       F         0.18E-01      0.0000053823        9.99
      138        PCG       F         0.15E-01      0.0000059527       10.06
      139        PCG       F         0.13E-01      0.0000047821       10.13
      140        PCG       F         0.15E-01      0.0000048409       10.20
      141        PCG       F         0.13E-01      0.0000046063       10.27
      142        PCG       F         0.13E-01      0.0000053454       10.34
      143        PCG       F         0.12E-01      0.0000053707       10.42
      144        PCG       F         0.13E-01      0.0000044843       10.49
      145        PCG       F         0.14E-01      0.0000038162       10.56
      146        PCG       F         0.16E-01      0.0000040932       10.63
      147        PCG       F         0.15E-01      0.0000045174       10.70
      148        PCG       F         0.14E-01      0.0000047258       10.77
      149        PCG       F         0.16E-01      0.0000052211       10.84
      150        PCG       F         0.12E-01      0.0000046866       10.91
      151        PCG       T         0.12E-01      0.0000042185       11.04
      152        PCG       F         0.13E-01      0.0000035507       11.12
      153        PCG       F         0.16E-01      0.0000035701       11.19
      154        PCG       F         0.16E-01      0.0000039166       11.26
      155        PCG       F         0.14E-01      0.0000038817       11.33
      156        PCG       F         0.14E-01      0.0000035954       11.40
      157        PCG       F         0.14E-01      0.0000032764       11.47
      158        PCG       F         0.16E-01      0.0000033735       11.54
      159        PCG       F         0.14E-01      0.0000030427       11.61
      160        PCG       F         0.13E-01      0.0000031428       11.69
      161        PCG       F         0.11E-01      0.0000030376       11.76
      162        PCG       F         0.14E-01      0.0000026899       11.83
      163        PCG       F         0.16E-01      0.0000026434       11.90
      164        PCG       F         0.14E-01      0.0000026592       11.97
      165        PCG       F         0.13E-01      0.0000024199       12.04
      166        PCG       F         0.17E-01      0.0000029271       12.11
      167        PCG       F         0.15E-01      0.0000031782       12.18
      168        PCG       F         0.12E-01      0.0000032332       12.25
      169        PCG       F         0.13E-01      0.0000026760       12.33
      170        PCG       F         0.14E-01      0.0000023970       12.40
      171        PCG       F         0.15E-01      0.0000028014       12.47
      172        PCG       F         0.14E-01      0.0000028151       12.54
      173        PCG       F         0.14E-01      0.0000031332       12.61
      174        PCG       F         0.11E-01      0.0000028476       12.68
      175        PCG       F         0.13E-01      0.0000027301       12.75
      176        PCG       F         0.13E-01      0.0000024832       12.82
      177        PCG       F         0.17E-01      0.0000025670       12.90
      178        PCG       F         0.14E-01      0.0000023911       12.97
      179        PCG       F         0.16E-01      0.0000028275       13.04
      180        PCG       F         0.12E-01      0.0000020957       13.11
      181        PCG       F         0.15E-01      0.0000020463       13.18
      182        PCG       F         0.14E-01      0.0000021532       13.25
      183        PCG       F         0.14E-01      0.0000024755       13.32
      184        PCG       F         0.14E-01      0.0000025323       13.39
      185        PCG       F         0.12E-01      0.0000018032       13.47
      186        PCG       F         0.12E-01      0.0000015623       13.54
      187        PCG       F         0.14E-01      0.0000017352       13.61
      188        PCG       F         0.13E-01      0.0000018571       13.68
      189        PCG       F         0.17E-01      0.0000021864       13.75
      190        PCG       F         0.12E-01      0.0000021462       13.82
      191        PCG       F         0.11E-01      0.0000015583       13.89
      192        PCG       F         0.12E-01      0.0000015279       13.96
      193        PCG       F         0.12E-01      0.0000013925       14.03
      194        PCG       F         0.15E-01      0.0000014587       14.11
      195        PCG       F         0.14E-01      0.0000014618       14.18
      196        PCG       F         0.12E-01      0.0000009610       14.25
  The linear solver converged in  196 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   23 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2438498982        0.17
        2        PCG       F         0.20E-01      0.3674107646        0.24
        3        PCG       F         0.18E-01      0.4802367899        0.31
        4        PCG       F         0.16E-01      0.6068798520        0.38
        5        PCG       F         0.11E-01      0.3721465901        0.46
        6        PCG       F         0.92E-02      0.1979427017        0.53
        7        PCG       F         0.10E-01      0.1419902060        0.60
        8        PCG       F         0.14E-01      0.1547138634        0.67
        9        PCG       F         0.16E-01      0.1937909758        0.74
       10        PCG       F         0.15E-01      0.1695501437        0.81
       11        PCG       F         0.12E-01      0.1289136481        0.88
       12        PCG       F         0.12E-01      0.1073731464        0.95
       13        PCG       F         0.12E-01      0.1025690867        1.02
       14        PCG       F         0.16E-01      0.1313990074        1.10
       15        PCG       F         0.13E-01      0.1238443686        1.17
       16        PCG       F         0.15E-01      0.0877815500        1.24
       17        PCG       F         0.11E-01      0.0516307735        1.31
       18        PCG       F         0.15E-01      0.0461761361        1.38
       19        PCG       F         0.14E-01      0.0430331088        1.46
       20        PCG       F         0.15E-01      0.0422235299        1.53
       21        PCG       F         0.12E-01      0.0238594200        1.60
       22        PCG       F         0.13E-01      0.0181331617        1.68
       23        PCG       F         0.13E-01      0.0162783849        1.75
       24        PCG       F         0.11E-01      0.0135370987        1.82
       25        PCG       F         0.13E-01      0.0132179496        1.89
       26        PCG       F         0.11E-01      0.0072138460        1.97
       27        PCG       F         0.13E-01      0.0056147303        2.04
       28        PCG       F         0.12E-01      0.0042063045        2.11
       29        PCG       F         0.12E-01      0.0034496017        2.18
       30        PCG       F         0.15E-01      0.0032587014        2.25
       31        PCG       F         0.13E-01      0.0026883580        2.32
       32        PCG       F         0.11E-01      0.0018452031        2.39
       33        PCG       F         0.14E-01      0.0017682589        2.46
       34        PCG       F         0.11E-01      0.0014058624        2.54
       35        PCG       F         0.13E-01      0.0012605629        2.61
       36        PCG       F         0.11E-01      0.0009996198        2.68
       37        PCG       F         0.14E-01      0.0007866046        2.75
       38        PCG       F         0.12E-01      0.0006060623        2.82
       39        PCG       F         0.14E-01      0.0004506974        2.89
       40        PCG       F         0.15E-01      0.0004835209        2.96
       41        PCG       F         0.14E-01      0.0004447658        3.03
       42        PCG       F         0.12E-01      0.0003954109        3.11
       43        PCG       F         0.13E-01      0.0003443341        3.18
       44        PCG       F         0.10E-01      0.0002411975        3.25
       45        PCG       F         0.13E-01      0.0002369087        3.32
       46        PCG       F         0.14E-01      0.0002070712        3.40
       47        PCG       F         0.13E-01      0.0001480362        3.47
       48        PCG       F         0.14E-01      0.0001158633        3.54
       49        PCG       F         0.12E-01      0.0000931775        3.61
       50        PCG       F         0.13E-01      0.0000868460        3.68
       51        PCG       T         0.13E-01      0.0000704203        3.81
       52        PCG       F         0.13E-01      0.0000525826        3.88
       53        PCG       F         0.13E-01      0.0000396503        3.95
       54        PCG       F         0.13E-01      0.0000372010        4.02
       55        PCG       F         0.12E-01      0.0000314026        4.09
       56        PCG       F         0.12E-01      0.0000272649        4.16
       57        PCG       F         0.13E-01      0.0000219116        4.24
       58        PCG       F         0.13E-01      0.0000172963        4.31
       59        PCG       F         0.13E-01      0.0000147595        4.38
       60        PCG       F         0.14E-01      0.0000127137        4.45
       61        PCG       F         0.14E-01      0.0000130082        4.52
       62        PCG       F         0.12E-01      0.0000100567        4.59
       63        PCG       F         0.13E-01      0.0000099338        4.66
       64        PCG       F         0.12E-01      0.0000083813        4.73
       65        PCG       F         0.12E-01      0.0000071676        4.81
       66        PCG       F         0.14E-01      0.0000065295        4.88
       67        PCG       F         0.11E-01      0.0000051627        4.95
       68        PCG       F         0.12E-01      0.0000044379        5.02
       69        PCG       F         0.10E-01      0.0000031384        5.09
       70        PCG       F         0.12E-01      0.0000022498        5.16
       71        PCG       F         0.15E-01      0.0000019728        5.23
       72        PCG       F         0.13E-01      0.0000016810        5.30
       73        PCG       F         0.12E-01      0.0000012167        5.38
       74        PCG       F         0.14E-01      0.0000010295        5.45
       75        PCG       F         0.13E-01      0.0000009010        5.52
  The linear solver converged in   75 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   24 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.3874518450        0.17
        2        PCG       F         0.20E-01      0.5831627205        0.24
        3        PCG       F         0.18E-01      0.7622173764        0.31
        4        PCG       F         0.16E-01      0.9670401447        0.38
        5        PCG       F         0.11E-01      0.5949951221        0.45
        6        PCG       F         0.92E-02      0.3140523963        0.53
        7        PCG       F         0.10E-01      0.2243046141        0.60
        8        PCG       F         0.14E-01      0.2455155895        0.67
        9        PCG       F         0.16E-01      0.3083759230        0.74
       10        PCG       F         0.15E-01      0.2703061205        0.81
       11        PCG       F         0.12E-01      0.2044625807        0.88
       12        PCG       F         0.12E-01      0.1703152953        0.95
       13        PCG       F         0.12E-01      0.1629397587        1.02
       14        PCG       F         0.16E-01      0.2089748959        1.09
       15        PCG       F         0.13E-01      0.1970836141        1.17
       16        PCG       F         0.15E-01      0.1405758366        1.24
       17        PCG       F         0.11E-01      0.0827969289        1.31
       18        PCG       F         0.15E-01      0.0756185261        1.38
       19        PCG       F         0.13E-01      0.0740736484        1.45
       20        PCG       F         0.13E-01      0.0774959534        1.52
       21        PCG       F         0.11E-01      0.0496196106        1.59
       22        PCG       F         0.10E-01      0.0316995788        1.66
       23        PCG       F         0.13E-01      0.0248415897        1.74
       24        PCG       F         0.14E-01      0.0195783803        1.81
       25        PCG       F         0.15E-01      0.0207740448        1.88
       26        PCG       F         0.12E-01      0.0127506871        1.95
       27        PCG       F         0.11E-01      0.0105210981        2.02
       28        PCG       F         0.11E-01      0.0073833691        2.09
       29        PCG       F         0.12E-01      0.0057993164        2.16
       30        PCG       F         0.14E-01      0.0059525647        2.23
       31        PCG       F         0.12E-01      0.0049850360        2.30
       32        PCG       F         0.11E-01      0.0033494155        2.38
       33        PCG       F         0.13E-01      0.0036522233        2.45
       34        PCG       F         0.11E-01      0.0026896828        2.52
       35        PCG       F         0.13E-01      0.0024282776        2.59
       36        PCG       F         0.13E-01      0.0018913884        2.66
       37        PCG       F         0.15E-01      0.0017906573        2.73
       38        PCG       F         0.12E-01      0.0013800498        2.80
       39        PCG       F         0.13E-01      0.0013373209        2.87
       40        PCG       F         0.11E-01      0.0011694772        2.94
       41        PCG       F         0.15E-01      0.0012583024        3.02
       42        PCG       F         0.13E-01      0.0010890425        3.09
       43        PCG       F         0.14E-01      0.0011045856        3.16
       44        PCG       F         0.13E-01      0.0007977307        3.23
       45        PCG       F         0.15E-01      0.0008428057        3.30
       46        PCG       F         0.16E-01      0.0009248676        3.37
       47        PCG       F         0.13E-01      0.0007665700        3.44
       48        PCG       F         0.13E-01      0.0007494595        3.51
       49        PCG       F         0.12E-01      0.0006332975        3.59
       50        PCG       F         0.13E-01      0.0006594906        3.66
       51        PCG       T         0.14E-01      0.0006832216        3.79
       52        PCG       F         0.14E-01      0.0006588330        3.86
       53        PCG       F         0.14E-01      0.0006001041        3.93
       54        PCG       F         0.15E-01      0.0006342469        4.00
       55        PCG       F         0.16E-01      0.0007688563        4.07
       56        PCG       F         0.13E-01      0.0008894878        4.14
       57        PCG       F         0.13E-01      0.0009192853        4.21
       58        PCG       F         0.14E-01      0.0009545564        4.28
       59        PCG       F         0.14E-01      0.0010567193        4.36
       60        PCG       F         0.14E-01      0.0012118886        4.43
       61        PCG       F         0.14E-01      0.0013241453        4.50
       62        PCG       F         0.15E-01      0.0015346176        4.57
       63        PCG       F         0.13E-01      0.0015484634        4.64
       64        PCG       F         0.15E-01      0.0018619263        4.71
       65        PCG       F         0.13E-01      0.0018321947        4.78
       66        PCG       F         0.14E-01      0.0020124484        4.85
       67        PCG       F         0.15E-01      0.0017699270        4.92
       68        PCG       F         0.15E-01      0.0018617852        5.00
       69        PCG       F         0.14E-01      0.0015859103        5.07
       70        PCG       F         0.16E-01      0.0016711117        5.14
       71        PCG       F         0.15E-01      0.0019446119        5.21
       72        PCG       F         0.14E-01      0.0019353756        5.28
       73        PCG       F         0.15E-01      0.0019647580        5.35
       74        PCG       F         0.14E-01      0.0023140472        5.42
       75        PCG       F         0.12E-01      0.0022411022        5.49
       76        PCG       F         0.14E-01      0.0021998854        5.56
       77        PCG       F         0.16E-01      0.0023679131        5.64
       78        PCG       F         0.14E-01      0.0026674182        5.71
       79        PCG       F         0.12E-01      0.0021993464        5.78
       80        PCG       F         0.17E-01      0.0026030280        5.85
       81        PCG       F         0.13E-01      0.0021916911        5.92
       82        PCG       F         0.14E-01      0.0023771857        5.99
       83        PCG       F         0.12E-01      0.0018514370        6.06
       84        PCG       F         0.15E-01      0.0016045007        6.13
       85        PCG       F         0.15E-01      0.0013756598        6.21
       86        PCG       F         0.14E-01      0.0013749315        6.28
       87        PCG       F         0.13E-01      0.0012684025        6.35
       88        PCG       F         0.12E-01      0.0012113149        6.42
       89        PCG       F         0.12E-01      0.0010342112        6.49
       90        PCG       F         0.14E-01      0.0008897465        6.56
       91        PCG       F         0.14E-01      0.0008444167        6.63
       92        PCG       F         0.17E-01      0.0008752390        6.70
       93        PCG       F         0.13E-01      0.0007943995        6.78
       94        PCG       F         0.14E-01      0.0009340442        6.85
       95        PCG       F         0.12E-01      0.0009268349        6.92
       96        PCG       F         0.14E-01      0.0009845571        6.99
       97        PCG       F         0.17E-01      0.0011806660        7.06
       98        PCG       F         0.13E-01      0.0010717973        7.13
       99        PCG       F         0.14E-01      0.0010004131        7.20
      100        PCG       F         0.16E-01      0.0010959966        7.27
      101        PCG       T         0.17E-01      0.0012123421        7.40
      102        PCG       F         0.14E-01      0.0010329091        7.47
      103        PCG       F         0.15E-01      0.0008680643        7.54
      104        PCG       F         0.12E-01      0.0007675546        7.62
      105        PCG       F         0.12E-01      0.0008384979        7.69
      106        PCG       F         0.12E-01      0.0006947275        7.76
      107        PCG       F         0.14E-01      0.0007393002        7.83
      108        PCG       F         0.14E-01      0.0006713975        7.90
      109        PCG       F         0.15E-01      0.0005545279        7.97
      110        PCG       F         0.14E-01      0.0004607277        8.04
      111        PCG       F         0.14E-01      0.0004346828        8.11
      112        PCG       F         0.17E-01      0.0005192436        8.18
      113        PCG       F         0.14E-01      0.0004628120        8.26
      114        PCG       F         0.15E-01      0.0004484879        8.33
      115        PCG       F         0.12E-01      0.0004185940        8.40
      116        PCG       F         0.13E-01      0.0004636989        8.47
      117        PCG       F         0.14E-01      0.0005168528        8.54
      118        PCG       F         0.13E-01      0.0004590566        8.61
      119        PCG       F         0.14E-01      0.0003613358        8.68
      120        PCG       F         0.13E-01      0.0002879668        8.75
      121        PCG       F         0.15E-01      0.0002993398        8.83
      122        PCG       F         0.16E-01      0.0002944095        8.90
      123        PCG       F         0.14E-01      0.0002645226        8.97
      124        PCG       F         0.15E-01      0.0002359105        9.04
      125        PCG       F         0.14E-01      0.0002171153        9.11
      126        PCG       F         0.13E-01      0.0002040095        9.18
      127        PCG       F         0.13E-01      0.0002178774        9.25
      128        PCG       F         0.13E-01      0.0002216235        9.32
      129        PCG       F         0.15E-01      0.0001949579        9.40
      130        PCG       F         0.14E-01      0.0001748376        9.47
      131        PCG       F         0.15E-01      0.0002076428        9.54
      132        PCG       F         0.12E-01      0.0002582730        9.61
      133        PCG       F         0.14E-01      0.0002522006        9.68
      134        PCG       F         0.14E-01      0.0002388011        9.75
      135        PCG       F         0.13E-01      0.0002154842        9.82
      136        PCG       F         0.15E-01      0.0002259088        9.89
      137        PCG       F         0.19E-01      0.0003031678        9.96
      138        PCG       F         0.14E-01      0.0003415437       10.04
      139        PCG       F         0.12E-01      0.0003083533       10.11
      140        PCG       F         0.11E-01      0.0002961471       10.18
      141        PCG       F         0.13E-01      0.0002459567       10.25
      142        PCG       F         0.15E-01      0.0002816682       10.32
      143        PCG       F         0.14E-01      0.0003036996       10.39
      144        PCG       F         0.13E-01      0.0002913100       10.46
      145        PCG       F         0.12E-01      0.0002594954       10.53
      146        PCG       F         0.12E-01      0.0002565604       10.61
      147        PCG       F         0.15E-01      0.0002491917       10.68
      148        PCG       F         0.16E-01      0.0002641449       10.75
      149        PCG       F         0.17E-01      0.0003251915       10.82
      150        PCG       F         0.14E-01      0.0002613559       10.89
      151        PCG       T         0.15E-01      0.0002532415       11.02
      152        PCG       F         0.14E-01      0.0002180661       11.09
      153        PCG       F         0.16E-01      0.0002202865       11.16
      154        PCG       F         0.16E-01      0.0002430568       11.23
      155        PCG       F         0.14E-01      0.0002608929       11.30
      156        PCG       F         0.12E-01      0.0002502205       11.37
      157        PCG       F         0.12E-01      0.0002176408       11.45
      158        PCG       F         0.14E-01      0.0002204749       11.52
      159        PCG       F         0.14E-01      0.0001931128       11.59
      160        PCG       F         0.14E-01      0.0001768936       11.66
      161        PCG       F         0.14E-01      0.0001617431       11.73
      162        PCG       F         0.16E-01      0.0001590755       11.80
      163        PCG       F         0.16E-01      0.0001630711       11.87
      164        PCG       F         0.13E-01      0.0001583103       11.94
      165        PCG       F         0.13E-01      0.0001365606       12.01
      166        PCG       F         0.17E-01      0.0001689091       12.08
      167        PCG       F         0.14E-01      0.0001854782       12.16
      168        PCG       F         0.11E-01      0.0001771198       12.23
      169        PCG       F         0.13E-01      0.0001553174       12.30
      170        PCG       F         0.13E-01      0.0001328751       12.37
      171        PCG       F         0.15E-01      0.0001509339       12.44
      172        PCG       F         0.14E-01      0.0001555145       12.51
      173        PCG       F         0.14E-01      0.0001694859       12.58
      174        PCG       F         0.12E-01      0.0001515328       12.65
      175        PCG       F         0.13E-01      0.0001485860       12.72
      176        PCG       F         0.13E-01      0.0001313016       12.80
      177        PCG       F         0.17E-01      0.0001491784       12.87
      178        PCG       F         0.13E-01      0.0001299487       12.94
      179        PCG       F         0.16E-01      0.0001515502       13.01
      180        PCG       F         0.14E-01      0.0001137575       13.08
      181        PCG       F         0.15E-01      0.0001107266       13.15
      182        PCG       F         0.15E-01      0.0001145713       13.22
      183        PCG       F         0.15E-01      0.0001476685       13.29
      184        PCG       F         0.12E-01      0.0001530262       13.36
      185        PCG       F         0.11E-01      0.0000979953       13.44
      186        PCG       F         0.14E-01      0.0000828776       13.51
      187        PCG       F         0.16E-01      0.0000947181       13.58
      188        PCG       F         0.14E-01      0.0001140722       13.65
      189        PCG       F         0.16E-01      0.0001275765       13.72
      190        PCG       F         0.12E-01      0.0001227182       13.79
      191        PCG       F         0.11E-01      0.0000865517       13.86
      192        PCG       F         0.14E-01      0.0000862564       13.94
      193        PCG       F         0.13E-01      0.0000817162       14.01
      194        PCG       F         0.15E-01      0.0000807058       14.08
      195        PCG       F         0.16E-01      0.0000761761       14.15
      196        PCG       F         0.12E-01      0.0000549173       14.22
      197        PCG       F         0.13E-01      0.0000443861       14.29
      198        PCG       F         0.15E-01      0.0000443559       14.36
      199        PCG       F         0.17E-01      0.0000436071       14.44
      200        PCG       F         0.16E-01      0.0000457385       14.51
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   25 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1438851493        0.17
        2        PCG       F         0.20E-01      0.2164320125        0.24
        3        PCG       F         0.18E-01      0.2828275452        0.31
        4        PCG       F         0.16E-01      0.3594870303        0.38
        5        PCG       F         0.11E-01      0.2215833134        0.46
        6        PCG       F         0.92E-02      0.1165226369        0.53
        7        PCG       F         0.10E-01      0.0830986205        0.60
        8        PCG       F         0.14E-01      0.0910886063        0.68
        9        PCG       F         0.16E-01      0.1145368970        0.76
       10        PCG       F         0.15E-01      0.1005609321        0.83
       11        PCG       F         0.12E-01      0.0758116522        0.90
       12        PCG       F         0.12E-01      0.0631885022        0.97
       13        PCG       F         0.12E-01      0.0605332015        1.04
       14        PCG       F         0.16E-01      0.0776274548        1.11
       15        PCG       F         0.13E-01      0.0732128229        1.19
       16        PCG       F         0.15E-01      0.0522553044        1.27
       17        PCG       F         0.11E-01      0.0306268878        1.34
       18        PCG       F         0.15E-01      0.0272218936        1.41
       19        PCG       F         0.14E-01      0.0257017411        1.48
       20        PCG       F         0.15E-01      0.0262688623        1.55
       21        PCG       F         0.11E-01      0.0164752550        1.62
       22        PCG       F         0.10E-01      0.0126874776        1.69
       23        PCG       F         0.11E-01      0.0098286376        1.77
       24        PCG       F         0.12E-01      0.0074705351        1.84
       25        PCG       F         0.15E-01      0.0078349510        1.91
       26        PCG       F         0.12E-01      0.0047090994        1.98
       27        PCG       F         0.12E-01      0.0038429284        2.05
       28        PCG       F         0.11E-01      0.0027894733        2.12
       29        PCG       F         0.12E-01      0.0022560914        2.19
       30        PCG       F         0.14E-01      0.0023450805        2.26
       31        PCG       F         0.12E-01      0.0019517317        2.33
       32        PCG       F         0.12E-01      0.0012637310        2.41
       33        PCG       F         0.15E-01      0.0013302117        2.48
       34        PCG       F         0.12E-01      0.0010285158        2.55
       35        PCG       F         0.14E-01      0.0009775955        2.62
       36        PCG       F         0.13E-01      0.0008030781        2.69
       37        PCG       F         0.15E-01      0.0007133912        2.76
       38        PCG       F         0.12E-01      0.0006017246        2.83
       39        PCG       F         0.13E-01      0.0005470313        2.90
       40        PCG       F         0.12E-01      0.0005933600        2.98
       41        PCG       F         0.14E-01      0.0005874588        3.05
       42        PCG       F         0.14E-01      0.0005132632        3.12
       43        PCG       F         0.16E-01      0.0005233864        3.19
       44        PCG       F         0.13E-01      0.0004149156        3.26
       45        PCG       F         0.15E-01      0.0005076460        3.33
       46        PCG       F         0.14E-01      0.0005596383        3.40
       47        PCG       F         0.11E-01      0.0004653400        3.47
       48        PCG       F         0.12E-01      0.0004369350        3.54
       49        PCG       F         0.13E-01      0.0003749004        3.62
       50        PCG       F         0.15E-01      0.0004197538        3.69
       51        PCG       T         0.16E-01      0.0004467645        3.81
       52        PCG       F         0.15E-01      0.0004534683        3.89
       53        PCG       F         0.14E-01      0.0004450331        3.96
       54        PCG       F         0.14E-01      0.0005008922        4.03
       55        PCG       F         0.14E-01      0.0005876954        4.10
       56        PCG       F         0.13E-01      0.0006785575        4.17
       57        PCG       F         0.14E-01      0.0006865486        4.24
       58        PCG       F         0.15E-01      0.0007017670        4.31
       59        PCG       F         0.15E-01      0.0007894629        4.38
       60        PCG       F         0.15E-01      0.0009565709        4.46
       61        PCG       F         0.13E-01      0.0011010882        4.53
       62        PCG       F         0.14E-01      0.0011150950        4.60
       63        PCG       F         0.13E-01      0.0011442348        4.67
       64        PCG       F         0.16E-01      0.0012146302        4.74
       65        PCG       F         0.14E-01      0.0012020633        4.81
       66        PCG       F         0.16E-01      0.0013442283        4.88
       67        PCG       F         0.13E-01      0.0011238816        4.95
       68        PCG       F         0.16E-01      0.0011448021        5.02
       69        PCG       F         0.13E-01      0.0010388782        5.09
       70        PCG       F         0.14E-01      0.0009988110        5.17
       71        PCG       F         0.17E-01      0.0011256737        5.24
       72        PCG       F         0.14E-01      0.0012444999        5.31
       73        PCG       F         0.12E-01      0.0011263545        5.38
       74        PCG       F         0.15E-01      0.0011591871        5.45
       75        PCG       F         0.15E-01      0.0012180754        5.52
       76        PCG       F         0.13E-01      0.0014873373        5.59
       77        PCG       F         0.11E-01      0.0012607890        5.66
       78        PCG       F         0.16E-01      0.0012345463        5.73
       79        PCG       F         0.13E-01      0.0012020192        5.81
       80        PCG       F         0.16E-01      0.0012403459        5.88
       81        PCG       F         0.13E-01      0.0010771705        5.95
       82        PCG       F         0.16E-01      0.0009813081        6.02
       83        PCG       F         0.14E-01      0.0009534659        6.09
       84        PCG       F         0.12E-01      0.0008933661        6.16
       85        PCG       F         0.11E-01      0.0007236649        6.23
       86        PCG       F         0.14E-01      0.0006856758        6.31
       87        PCG       F         0.13E-01      0.0006204881        6.38
       88        PCG       F         0.14E-01      0.0005848164        6.45
       89        PCG       F         0.14E-01      0.0005700935        6.52
       90        PCG       F         0.13E-01      0.0005248291        6.60
       91        PCG       F         0.12E-01      0.0005791645        6.67
       92        PCG       F         0.13E-01      0.0005449490        6.74
       93        PCG       F         0.13E-01      0.0004746057        6.82
       94        PCG       F         0.16E-01      0.0005345878        6.89
       95        PCG       F         0.15E-01      0.0005814430        6.96
       96        PCG       F         0.15E-01      0.0006689234        7.03
       97        PCG       F         0.18E-01      0.0006728518        7.10
       98        PCG       F         0.16E-01      0.0006335621        7.17
       99        PCG       F         0.16E-01      0.0006384382        7.24
      100        PCG       F         0.16E-01      0.0008018327        7.31
      101        PCG       T         0.13E-01      0.0007567428        7.44
      102        PCG       F         0.12E-01      0.0007154167        7.51
      103        PCG       F         0.11E-01      0.0005433112        7.59
      104        PCG       F         0.12E-01      0.0004282378        7.66
      105        PCG       F         0.15E-01      0.0004676094        7.73
      106        PCG       F         0.13E-01      0.0004260377        7.80
      107        PCG       F         0.14E-01      0.0004695647        7.87
      108        PCG       F         0.12E-01      0.0004532642        7.94
      109        PCG       F         0.12E-01      0.0003577844        8.01
      110        PCG       F         0.13E-01      0.0002938769        8.08
      111        PCG       F         0.13E-01      0.0002756866        8.15
      112        PCG       F         0.17E-01      0.0003277432        8.23
      113        PCG       F         0.15E-01      0.0002912980        8.30
      114        PCG       F         0.16E-01      0.0002676176        8.37
      115        PCG       F         0.15E-01      0.0002566928        8.44
      116        PCG       F         0.16E-01      0.0003065492        8.51
      117        PCG       F         0.16E-01      0.0003191772        8.58
      118        PCG       F         0.15E-01      0.0002928670        8.66
      119        PCG       F         0.13E-01      0.0002312137        8.73
      120        PCG       F         0.13E-01      0.0002085982        8.80
      121        PCG       F         0.16E-01      0.0002514357        8.87
      122        PCG       F         0.13E-01      0.0002291668        8.94
      123        PCG       F         0.12E-01      0.0002276831        9.01
      124        PCG       F         0.12E-01      0.0001846725        9.09
      125        PCG       F         0.14E-01      0.0001699259        9.16
      126        PCG       F         0.14E-01      0.0001667185        9.23
      127        PCG       F         0.15E-01      0.0001734497        9.30
      128        PCG       F         0.16E-01      0.0001957245        9.37
      129        PCG       F         0.14E-01      0.0001821225        9.44
      130        PCG       F         0.12E-01      0.0001792229        9.51
      131        PCG       F         0.13E-01      0.0001827781        9.58
      132        PCG       F         0.15E-01      0.0002360598        9.65
      133        PCG       F         0.14E-01      0.0002059777        9.73
      134        PCG       F         0.15E-01      0.0001732179        9.80
      135        PCG       F         0.16E-01      0.0001655741        9.87
      136        PCG       F         0.17E-01      0.0002183992        9.94
      137        PCG       F         0.15E-01      0.0002203530       10.01
      138        PCG       F         0.16E-01      0.0002112740       10.08
      139        PCG       F         0.12E-01      0.0001952674       10.15
      140        PCG       F         0.12E-01      0.0001808705       10.22
      141        PCG       F         0.11E-01      0.0001620292       10.30
      142        PCG       F         0.14E-01      0.0001613331       10.37
      143        PCG       F         0.15E-01      0.0001572940       10.44
      144        PCG       F         0.13E-01      0.0001387124       10.51
      145        PCG       F         0.12E-01      0.0001270783       10.58
      146        PCG       F         0.13E-01      0.0001240053       10.65
      147        PCG       F         0.14E-01      0.0001322533       10.72
      148        PCG       F         0.13E-01      0.0001277611       10.79
      149        PCG       F         0.17E-01      0.0001209292       10.87
      150        PCG       F         0.14E-01      0.0001047497       10.94
      151        PCG       T         0.14E-01      0.0000994894       11.06
      152        PCG       F         0.12E-01      0.0000981428       11.13
      153        PCG       F         0.12E-01      0.0000932297       11.21
      154        PCG       F         0.13E-01      0.0000986938       11.28
      155        PCG       F         0.13E-01      0.0000911613       11.35
      156        PCG       F         0.14E-01      0.0000823381       11.42
      157        PCG       F         0.15E-01      0.0000749860       11.50
      158        PCG       F         0.16E-01      0.0000766656       11.57
      159        PCG       F         0.14E-01      0.0000674705       11.65
      160        PCG       F         0.16E-01      0.0000637535       11.72
      161        PCG       F         0.16E-01      0.0000726511       11.79
      162        PCG       F         0.13E-01      0.0000761446       11.86
      163        PCG       F         0.13E-01      0.0000710752       11.93
      164        PCG       F         0.13E-01      0.0000719303       12.00
      165        PCG       F         0.12E-01      0.0000672212       12.07
      166        PCG       F         0.16E-01      0.0000779932       12.14
      167        PCG       F         0.16E-01      0.0000819629       12.21
      168        PCG       F         0.14E-01      0.0000895947       12.29
      169        PCG       F         0.13E-01      0.0000778166       12.36
      170        PCG       F         0.13E-01      0.0000753681       12.43
      171        PCG       F         0.13E-01      0.0000867105       12.50
      172        PCG       F         0.14E-01      0.0000836319       12.57
      173        PCG       F         0.16E-01      0.0000893259       12.64
      174        PCG       F         0.14E-01      0.0000845213       12.72
      175        PCG       F         0.15E-01      0.0000769929       12.79
      176        PCG       F         0.15E-01      0.0000894712       12.86
      177        PCG       F         0.15E-01      0.0000829395       12.93
      178        PCG       F         0.14E-01      0.0000845251       13.00
      179        PCG       F         0.17E-01      0.0000885944       13.07
      180        PCG       F         0.12E-01      0.0000835791       13.14
      181        PCG       F         0.12E-01      0.0000755297       13.21
      182        PCG       F         0.14E-01      0.0000781049       13.28
      183        PCG       F         0.15E-01      0.0000921001       13.36
      184        PCG       F         0.14E-01      0.0000857054       13.43
      185        PCG       F         0.12E-01      0.0000636501       13.50
      186        PCG       F         0.13E-01      0.0000627522       13.57
      187        PCG       F         0.13E-01      0.0000678637       13.64
      188        PCG       F         0.13E-01      0.0000810820       13.71
      189        PCG       F         0.15E-01      0.0000775121       13.78
      190        PCG       F         0.15E-01      0.0000711195       13.86
      191        PCG       F         0.12E-01      0.0000563017       13.93
      192        PCG       F         0.14E-01      0.0000564186       14.00
      193        PCG       F         0.13E-01      0.0000551031       14.07
      194        PCG       F         0.14E-01      0.0000545695       14.14
      195        PCG       F         0.15E-01      0.0000516288       14.21
      196        PCG       F         0.11E-01      0.0000381214       14.28
      197        PCG       F         0.12E-01      0.0000307903       14.35
      198        PCG       F         0.14E-01      0.0000317771       14.43
      199        PCG       F         0.15E-01      0.0000322474       14.50
      200        PCG       F         0.14E-01      0.0000313440       14.57
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   26 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0055703992        0.17
        2        PCG       F         0.19E-01      0.0083744076        0.24
        3        PCG       F         0.18E-01      0.0109735417        0.31
        4        PCG       F         0.16E-01      0.0139077264        0.38
        5        PCG       F         0.11E-01      0.0086088691        0.46
        6        PCG       F         0.92E-02      0.0045388806        0.53
        7        PCG       F         0.10E-01      0.0032174462        0.60
        8        PCG       F         0.14E-01      0.0035126220        0.67
        9        PCG       F         0.16E-01      0.0044328093        0.74
       10        PCG       F         0.15E-01      0.0039718048        0.81
       11        PCG       F         0.11E-01      0.0030207389        0.88
       12        PCG       F         0.12E-01      0.0024799909        0.95
       13        PCG       F         0.12E-01      0.0022903538        1.03
       14        PCG       F         0.17E-01      0.0029888085        1.10
       15        PCG       F         0.13E-01      0.0027940896        1.17
       16        PCG       F         0.15E-01      0.0020398473        1.24
       17        PCG       F         0.11E-01      0.0012134167        1.31
       18        PCG       F         0.14E-01      0.0011446762        1.38
       19        PCG       F         0.12E-01      0.0010782869        1.45
       20        PCG       F         0.13E-01      0.0010725268        1.52
       21        PCG       F         0.12E-01      0.0007138776        1.60
       22        PCG       F         0.10E-01      0.0004659599        1.67
       23        PCG       F         0.13E-01      0.0003811753        1.74
       24        PCG       F         0.12E-01      0.0003183416        1.81
       25        PCG       F         0.12E-01      0.0003150764        1.88
       26        PCG       F         0.12E-01      0.0002162238        1.95
       27        PCG       F         0.10E-01      0.0001494506        2.02
       28        PCG       F         0.12E-01      0.0001136790        2.09
       29        PCG       F         0.12E-01      0.0000907185        2.16
       30        PCG       F         0.13E-01      0.0000842186        2.24
       31        PCG       F         0.14E-01      0.0000687031        2.31
       32        PCG       F         0.14E-01      0.0000469926        2.38
       33        PCG       F         0.14E-01      0.0000498345        2.45
       34        PCG       F         0.12E-01      0.0000383065        2.52
       35        PCG       F         0.13E-01      0.0000371772        2.59
       36        PCG       F         0.12E-01      0.0000303684        2.66
       37        PCG       F         0.13E-01      0.0000286867        2.74
       38        PCG       F         0.11E-01      0.0000198657        2.81
       39        PCG       F         0.14E-01      0.0000180984        2.88
       40        PCG       F         0.13E-01      0.0000166470        2.95
       41        PCG       F         0.17E-01      0.0000180911        3.02
       42        PCG       F         0.14E-01      0.0000164397        3.09
       43        PCG       F         0.14E-01      0.0000176094        3.16
       44        PCG       F         0.11E-01      0.0000128794        3.23
       45        PCG       F         0.13E-01      0.0000135617        3.30
       46        PCG       F         0.15E-01      0.0000143922        3.38
       47        PCG       F         0.13E-01      0.0000114219        3.45
       48        PCG       F         0.14E-01      0.0000105661        3.52
       49        PCG       F         0.13E-01      0.0000088475        3.59
       50        PCG       F         0.15E-01      0.0000096344        3.66
       51        PCG       T         0.15E-01      0.0000101893        3.79
       52        PCG       F         0.14E-01      0.0000101086        3.86
       53        PCG       F         0.13E-01      0.0000093501        3.93
       54        PCG       F         0.13E-01      0.0000099904        4.00
       55        PCG       F         0.14E-01      0.0000112950        4.07
       56        PCG       F         0.13E-01      0.0000118181        4.14
       57        PCG       F         0.15E-01      0.0000122704        4.22
       58        PCG       F         0.15E-01      0.0000131812        4.29
       59        PCG       F         0.13E-01      0.0000150312        4.36
       60        PCG       F         0.12E-01      0.0000163633        4.43
       61        PCG       F         0.13E-01      0.0000168218        4.50
       62        PCG       F         0.16E-01      0.0000181031        4.57
       63        PCG       F         0.14E-01      0.0000181745        4.64
       64        PCG       F         0.17E-01      0.0000196887        4.72
       65        PCG       F         0.15E-01      0.0000197417        4.79
       66        PCG       F         0.15E-01      0.0000230432        4.86
       67        PCG       F         0.12E-01      0.0000201760        4.93
       68        PCG       F         0.13E-01      0.0000207931        5.00
       69        PCG       F         0.12E-01      0.0000167206        5.07
       70        PCG       F         0.14E-01      0.0000171600        5.14
       71        PCG       F         0.13E-01      0.0000187142        5.21
       72        PCG       F         0.14E-01      0.0000179832        5.29
       73        PCG       F         0.15E-01      0.0000179849        5.36
       74        PCG       F         0.14E-01      0.0000199661        5.43
       75        PCG       F         0.14E-01      0.0000194970        5.50
       76        PCG       F         0.15E-01      0.0000199643        5.57
       77        PCG       F         0.16E-01      0.0000210462        5.64
       78        PCG       F         0.15E-01      0.0000248505        5.71
       79        PCG       F         0.11E-01      0.0000206589        5.78
       80        PCG       F         0.15E-01      0.0000239547        5.85
       81        PCG       F         0.12E-01      0.0000197352        5.93
       82        PCG       F         0.15E-01      0.0000209890        6.00
       83        PCG       F         0.13E-01      0.0000169446        6.07
       84        PCG       F         0.16E-01      0.0000153460        6.14
       85        PCG       F         0.15E-01      0.0000141363        6.21
       86        PCG       F         0.13E-01      0.0000150239        6.28
       87        PCG       F         0.12E-01      0.0000137376        6.35
       88        PCG       F         0.13E-01      0.0000131550        6.42
       89        PCG       F         0.13E-01      0.0000119142        6.50
       90        PCG       F         0.15E-01      0.0000111343        6.57
       91        PCG       F         0.14E-01      0.0000108060        6.64
       92        PCG       F         0.18E-01      0.0000120740        6.71
       93        PCG       F         0.14E-01      0.0000114257        6.78
       94        PCG       F         0.15E-01      0.0000140611        6.85
       95        PCG       F         0.12E-01      0.0000151537        6.92
       96        PCG       F         0.13E-01      0.0000165684        7.00
       97        PCG       F         0.16E-01      0.0000201927        7.07
       98        PCG       F         0.13E-01      0.0000183094        7.14
       99        PCG       F         0.15E-01      0.0000173719        7.21
      100        PCG       F         0.16E-01      0.0000190998        7.28
      101        PCG       T         0.17E-01      0.0000218360        7.41
      102        PCG       F         0.15E-01      0.0000215325        7.48
      103        PCG       F         0.14E-01      0.0000175931        7.55
      104        PCG       F         0.13E-01      0.0000156158        7.62
      105        PCG       F         0.12E-01      0.0000169171        7.69
      106        PCG       F         0.12E-01      0.0000158210        7.76
      107        PCG       F         0.14E-01      0.0000170779        7.84
      108        PCG       F         0.15E-01      0.0000161654        7.91
      109        PCG       F         0.16E-01      0.0000138836        7.98
      110        PCG       F         0.15E-01      0.0000119957        8.05
      111        PCG       F         0.14E-01      0.0000121912        8.13
      112        PCG       F         0.17E-01      0.0000151042        8.20
      113        PCG       F         0.15E-01      0.0000143788        8.27
      114        PCG       F         0.15E-01      0.0000134281        8.34
      115        PCG       F         0.14E-01      0.0000128356        8.41
      116        PCG       F         0.15E-01      0.0000145439        8.48
      117        PCG       F         0.17E-01      0.0000173640        8.55
      118        PCG       F         0.13E-01      0.0000163724        8.62
      119        PCG       F         0.12E-01      0.0000133094        8.70
      120        PCG       F         0.12E-01      0.0000111443        8.77
      121        PCG       F         0.14E-01      0.0000119740        8.84
      122        PCG       F         0.16E-01      0.0000118787        8.91
      123        PCG       F         0.13E-01      0.0000102288        8.98
      124        PCG       F         0.15E-01      0.0000095567        9.05
      125        PCG       F         0.15E-01      0.0000086229        9.12
      126        PCG       F         0.15E-01      0.0000080834        9.19
      127        PCG       F         0.17E-01      0.0000083348        9.27
      128        PCG       F         0.17E-01      0.0000097845        9.34
      129        PCG       F         0.13E-01      0.0000089407        9.41
      130        PCG       F         0.12E-01      0.0000080012        9.48
      131        PCG       F         0.14E-01      0.0000086034        9.55
      132        PCG       F         0.14E-01      0.0000107292        9.62
      133        PCG       F         0.13E-01      0.0000087510        9.69
      134        PCG       F         0.14E-01      0.0000073769        9.76
      135        PCG       F         0.13E-01      0.0000072147        9.83
      136        PCG       F         0.13E-01      0.0000080685        9.91
      137        PCG       F         0.14E-01      0.0000085821        9.98
      138        PCG       F         0.12E-01      0.0000083909       10.05
      139        PCG       F         0.12E-01      0.0000057967       10.12
      140        PCG       F         0.15E-01      0.0000052998       10.19
      141        PCG       F         0.13E-01      0.0000041608       10.26
      142        PCG       F         0.16E-01      0.0000043370       10.33
      143        PCG       F         0.15E-01      0.0000040614       10.40
      144        PCG       F         0.13E-01      0.0000036801       10.47
      145        PCG       F         0.11E-01      0.0000031421       10.55
      146        PCG       F         0.13E-01      0.0000028606       10.62
      147        PCG       F         0.14E-01      0.0000029101       10.69
      148        PCG       F         0.13E-01      0.0000026747       10.76
      149        PCG       F         0.15E-01      0.0000027164       10.83
      150        PCG       F         0.11E-01      0.0000023260       10.90
      151        PCG       T         0.11E-01      0.0000020406       11.03
      152        PCG       F         0.12E-01      0.0000016050       11.10
      153        PCG       F         0.14E-01      0.0000013736       11.17
      154        PCG       F         0.15E-01      0.0000013909       11.24
      155        PCG       F         0.14E-01      0.0000012615       11.31
      156        PCG       F         0.15E-01      0.0000012259       11.38
      157        PCG       F         0.13E-01      0.0000010620       11.46
      158        PCG       F         0.14E-01      0.0000010076       11.53
      159        PCG       F         0.12E-01      0.0000009051       11.60
  The linear solver converged in  159 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   27 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0083319629        0.17
        2        PCG       F         0.20E-01      0.0125497108        0.25
        3        PCG       F         0.18E-01      0.0164204575        0.32
        4        PCG       F         0.16E-01      0.0208308098        0.39
        5        PCG       F         0.11E-01      0.0128419804        0.46
        6        PCG       F         0.92E-02      0.0067762597        0.53
        7        PCG       F         0.10E-01      0.0048234553        0.60
        8        PCG       F         0.14E-01      0.0052720913        0.67
        9        PCG       F         0.16E-01      0.0066251247        0.74
       10        PCG       F         0.15E-01      0.0058238373        0.82
       11        PCG       F         0.11E-01      0.0044184746        0.89
       12        PCG       F         0.12E-01      0.0036760533        0.96
       13        PCG       F         0.12E-01      0.0034909724        1.03
       14        PCG       F         0.16E-01      0.0044894906        1.10
       15        PCG       F         0.13E-01      0.0042267407        1.17
       16        PCG       F         0.15E-01      0.0030379103        1.24
       17        PCG       F         0.11E-01      0.0018068243        1.31
       18        PCG       F         0.14E-01      0.0017313349        1.39
       19        PCG       F         0.12E-01      0.0016542867        1.46
       20        PCG       F         0.12E-01      0.0015971230        1.53
       21        PCG       F         0.12E-01      0.0010478088        1.60
       22        PCG       F         0.11E-01      0.0006659600        1.67
       23        PCG       F         0.13E-01      0.0005291434        1.74
       24        PCG       F         0.14E-01      0.0004225529        1.81
       25        PCG       F         0.15E-01      0.0004594916        1.88
       26        PCG       F         0.11E-01      0.0003029083        1.95
       27        PCG       F         0.97E-02      0.0002251206        2.03
       28        PCG       F         0.11E-01      0.0001522023        2.10
       29        PCG       F         0.13E-01      0.0001216535        2.17
       30        PCG       F         0.14E-01      0.0001265807        2.24
       31        PCG       F         0.12E-01      0.0001051562        2.31
       32        PCG       F         0.11E-01      0.0000713918        2.38
       33        PCG       F         0.12E-01      0.0000731784        2.45
       34        PCG       F         0.12E-01      0.0000530212        2.52
       35        PCG       F         0.13E-01      0.0000482899        2.60
       36        PCG       F         0.13E-01      0.0000383626        2.67
       37        PCG       F         0.14E-01      0.0000381215        2.74
       38        PCG       F         0.10E-01      0.0000277339        2.81
       39        PCG       F         0.12E-01      0.0000246357        2.88
       40        PCG       F         0.12E-01      0.0000194731        2.95
       41        PCG       F         0.16E-01      0.0000218316        3.02
       42        PCG       F         0.14E-01      0.0000186952        3.09
       43        PCG       F         0.14E-01      0.0000183673        3.17
       44        PCG       F         0.13E-01      0.0000129073        3.24
       45        PCG       F         0.14E-01      0.0000131840        3.31
       46        PCG       F         0.15E-01      0.0000142908        3.38
       47        PCG       F         0.12E-01      0.0000116356        3.45
       48        PCG       F         0.12E-01      0.0000105677        3.52
       49        PCG       F         0.12E-01      0.0000084139        3.59
       50        PCG       F         0.13E-01      0.0000083691        3.66
       51        PCG       T         0.14E-01      0.0000084221        3.79
       52        PCG       F         0.14E-01      0.0000078348        3.86
       53        PCG       F         0.14E-01      0.0000069585        3.93
       54        PCG       F         0.14E-01      0.0000070990        4.01
       55        PCG       F         0.14E-01      0.0000081149        4.08
       56        PCG       F         0.13E-01      0.0000083326        4.15
       57        PCG       F         0.14E-01      0.0000091360        4.22
       58        PCG       F         0.13E-01      0.0000095581        4.29
       59        PCG       F         0.13E-01      0.0000095536        4.36
       60        PCG       F         0.15E-01      0.0000104339        4.43
       61        PCG       F         0.16E-01      0.0000115961        4.50
       62        PCG       F         0.17E-01      0.0000137507        4.58
       63        PCG       F         0.14E-01      0.0000141874        4.65
       64        PCG       F         0.16E-01      0.0000176139        4.72
       65        PCG       F         0.12E-01      0.0000182656        4.79
       66        PCG       F         0.13E-01      0.0000200743        4.86
       67        PCG       F         0.14E-01      0.0000178619        4.93
       68        PCG       F         0.15E-01      0.0000191431        5.00
       69        PCG       F         0.14E-01      0.0000167277        5.07
       70        PCG       F         0.16E-01      0.0000181646        5.14
       71        PCG       F         0.14E-01      0.0000215462        5.22
       72        PCG       F         0.14E-01      0.0000221605        5.29
       73        PCG       F         0.14E-01      0.0000238655        5.36
       74        PCG       F         0.13E-01      0.0000254761        5.43
       75        PCG       F         0.14E-01      0.0000252541        5.50
       76        PCG       F         0.16E-01      0.0000266277        5.57
       77        PCG       F         0.17E-01      0.0000299075        5.64
       78        PCG       F         0.15E-01      0.0000347416        5.71
       79        PCG       F         0.13E-01      0.0000297000        5.79
       80        PCG       F         0.18E-01      0.0000351387        5.86
       81        PCG       F         0.14E-01      0.0000303766        5.93
       82        PCG       F         0.16E-01      0.0000347167        6.00
       83        PCG       F         0.12E-01      0.0000301562        6.07
       84        PCG       F         0.13E-01      0.0000252637        6.15
       85        PCG       F         0.14E-01      0.0000213890        6.22
       86        PCG       F         0.13E-01      0.0000210363        6.29
       87        PCG       F         0.12E-01      0.0000185905        6.36
       88        PCG       F         0.12E-01      0.0000171255        6.43
       89        PCG       F         0.13E-01      0.0000143231        6.50
       90        PCG       F         0.14E-01      0.0000119915        6.57
       91        PCG       F         0.13E-01      0.0000109170        6.64
       92        PCG       F         0.16E-01      0.0000108678        6.72
       93        PCG       F         0.13E-01      0.0000093470        6.79
       94        PCG       F         0.14E-01      0.0000103992        6.86
       95        PCG       F         0.12E-01      0.0000106161        6.93
       96        PCG       F         0.13E-01      0.0000110627        7.00
       97        PCG       F         0.16E-01      0.0000129215        7.07
       98        PCG       F         0.13E-01      0.0000114969        7.14
       99        PCG       F         0.14E-01      0.0000107098        7.21
      100        PCG       F         0.16E-01      0.0000118209        7.28
      101        PCG       T         0.17E-01      0.0000133866        7.41
      102        PCG       F         0.14E-01      0.0000116580        7.48
      103        PCG       F         0.16E-01      0.0000098389        7.56
      104        PCG       F         0.13E-01      0.0000083772        7.63
      105        PCG       F         0.14E-01      0.0000098551        7.70
      106        PCG       F         0.12E-01      0.0000087684        7.77
      107        PCG       F         0.13E-01      0.0000095875        7.84
      108        PCG       F         0.13E-01      0.0000086360        7.91
      109        PCG       F         0.14E-01      0.0000071901        7.99
      110        PCG       F         0.14E-01      0.0000060356        8.06
      111        PCG       F         0.14E-01      0.0000056964        8.13
      112        PCG       F         0.16E-01      0.0000070017        8.20
      113        PCG       F         0.14E-01      0.0000066908        8.27
      114        PCG       F         0.13E-01      0.0000069569        8.34
      115        PCG       F         0.11E-01      0.0000055886        8.41
      116        PCG       F         0.14E-01      0.0000058876        8.48
      117        PCG       F         0.16E-01      0.0000069980        8.55
      118        PCG       F         0.14E-01      0.0000065544        8.63
      119        PCG       F         0.14E-01      0.0000053706        8.70
      120        PCG       F         0.13E-01      0.0000042542        8.77
      121        PCG       F         0.15E-01      0.0000043460        8.84
      122        PCG       F         0.17E-01      0.0000043205        8.91
      123        PCG       F         0.14E-01      0.0000038717        8.98
      124        PCG       F         0.15E-01      0.0000034514        9.05
      125        PCG       F         0.13E-01      0.0000030939        9.12
      126        PCG       F         0.12E-01      0.0000028385        9.20
      127        PCG       F         0.12E-01      0.0000029091        9.27
      128        PCG       F         0.13E-01      0.0000028380        9.34
      129        PCG       F         0.15E-01      0.0000025139        9.41
      130        PCG       F         0.14E-01      0.0000022136        9.49
      131        PCG       F         0.13E-01      0.0000024382        9.56
      132        PCG       F         0.13E-01      0.0000027415        9.63
      133        PCG       F         0.16E-01      0.0000029560        9.70
      134        PCG       F         0.13E-01      0.0000027678        9.77
      135        PCG       F         0.12E-01      0.0000023189        9.85
      136        PCG       F         0.15E-01      0.0000024498        9.92
      137        PCG       F         0.17E-01      0.0000036198        9.99
      138        PCG       F         0.12E-01      0.0000036980       10.06
      139        PCG       F         0.13E-01      0.0000034298       10.13
      140        PCG       F         0.12E-01      0.0000030102       10.21
      141        PCG       F         0.15E-01      0.0000027122       10.28
      142        PCG       F         0.15E-01      0.0000030647       10.35
      143        PCG       F         0.15E-01      0.0000032727       10.42
      144        PCG       F         0.15E-01      0.0000031353       10.49
      145        PCG       F         0.14E-01      0.0000029092       10.56
      146        PCG       F         0.13E-01      0.0000032915       10.63
      147        PCG       F         0.12E-01      0.0000031828       10.70
      148        PCG       F         0.15E-01      0.0000033282       10.78
      149        PCG       F         0.16E-01      0.0000041311       10.85
      150        PCG       F         0.14E-01      0.0000034083       10.92
      151        PCG       T         0.15E-01      0.0000033689       11.04
      152        PCG       F         0.14E-01      0.0000029329       11.12
      153        PCG       F         0.16E-01      0.0000030752       11.19
      154        PCG       F         0.16E-01      0.0000034379       11.26
      155        PCG       F         0.14E-01      0.0000035200       11.33
      156        PCG       F         0.14E-01      0.0000032975       11.40
      157        PCG       F         0.14E-01      0.0000031058       11.47
      158        PCG       F         0.14E-01      0.0000034413       11.54
      159        PCG       F         0.12E-01      0.0000029820       11.61
      160        PCG       F         0.13E-01      0.0000025512       11.69
      161        PCG       F         0.15E-01      0.0000022968       11.76
      162        PCG       F         0.16E-01      0.0000023176       11.83
      163        PCG       F         0.14E-01      0.0000023185       11.90
      164        PCG       F         0.13E-01      0.0000020393       11.97
      165        PCG       F         0.15E-01      0.0000017338       12.04
      166        PCG       F         0.18E-01      0.0000021010       12.11
      167        PCG       F         0.15E-01      0.0000022119       12.18
      168        PCG       F         0.12E-01      0.0000023592       12.25
      169        PCG       F         0.12E-01      0.0000020322       12.33
      170        PCG       F         0.12E-01      0.0000016881       12.40
      171        PCG       F         0.14E-01      0.0000018277       12.47
      172        PCG       F         0.14E-01      0.0000018117       12.54
      173        PCG       F         0.14E-01      0.0000019902       12.61
      174        PCG       F         0.12E-01      0.0000018582       12.68
      175        PCG       F         0.13E-01      0.0000018234       12.75
      176        PCG       F         0.13E-01      0.0000015893       12.82
      177        PCG       F         0.16E-01      0.0000018180       12.90
      178        PCG       F         0.12E-01      0.0000015612       12.97
      179        PCG       F         0.16E-01      0.0000018347       13.04
      180        PCG       F         0.14E-01      0.0000014073       13.11
      181        PCG       F         0.15E-01      0.0000013932       13.18
      182        PCG       F         0.15E-01      0.0000014471       13.25
      183        PCG       F         0.15E-01      0.0000018330       13.32
      184        PCG       F         0.12E-01      0.0000018725       13.39
      185        PCG       F         0.12E-01      0.0000013248       13.47
      186        PCG       F         0.13E-01      0.0000011877       13.54
      187        PCG       F         0.14E-01      0.0000012967       13.61
      188        PCG       F         0.14E-01      0.0000014181       13.68
      189        PCG       F         0.17E-01      0.0000018834       13.75
      190        PCG       F         0.11E-01      0.0000017824       13.82
      191        PCG       F         0.12E-01      0.0000013393       13.89
      192        PCG       F         0.13E-01      0.0000012846       13.96
      193        PCG       F         0.14E-01      0.0000011876       14.04
      194        PCG       F         0.16E-01      0.0000012635       14.11
      195        PCG       F         0.16E-01      0.0000012784       14.18
      196        PCG       F         0.12E-01      0.0000008789       14.25
  The linear solver converged in  196 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   28 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0166884058        0.17
        2        PCG       F         0.20E-01      0.0251302920        0.24
        3        PCG       F         0.18E-01      0.0328476838        0.31
        4        PCG       F         0.16E-01      0.0415923812        0.38
        5        PCG       F         0.11E-01      0.0255464541        0.45
        6        PCG       F         0.92E-02      0.0135355960        0.52
        7        PCG       F         0.10E-01      0.0096895601        0.60
        8        PCG       F         0.14E-01      0.0105829492        0.67
        9        PCG       F         0.16E-01      0.0132753612        0.74
       10        PCG       F         0.15E-01      0.0116324754        0.81
       11        PCG       F         0.12E-01      0.0088178463        0.88
       12        PCG       F         0.12E-01      0.0073410300        0.95
       13        PCG       F         0.12E-01      0.0070167653        1.02
       14        PCG       F         0.16E-01      0.0090032985        1.09
       15        PCG       F         0.13E-01      0.0084868160        1.17
       16        PCG       F         0.15E-01      0.0060543878        1.24
       17        PCG       F         0.11E-01      0.0035695607        1.31
       18        PCG       F         0.15E-01      0.0032779413        1.38
       19        PCG       F         0.13E-01      0.0031815716        1.45
       20        PCG       F         0.13E-01      0.0032972336        1.52
       21        PCG       F         0.11E-01      0.0021350453        1.59
       22        PCG       F         0.10E-01      0.0013748958        1.66
       23        PCG       F         0.13E-01      0.0010885128        1.74
       24        PCG       F         0.13E-01      0.0008805760        1.81
       25        PCG       F         0.14E-01      0.0009226650        1.88
       26        PCG       F         0.12E-01      0.0005778598        1.95
       27        PCG       F         0.11E-01      0.0004174995        2.02
       28        PCG       F         0.12E-01      0.0002965995        2.09
       29        PCG       F         0.13E-01      0.0002516976        2.16
       30        PCG       F         0.13E-01      0.0002668556        2.24
       31        PCG       F         0.11E-01      0.0002071325        2.31
       32        PCG       F         0.12E-01      0.0001319507        2.38
       33        PCG       F         0.14E-01      0.0001353418        2.45
       34        PCG       F         0.12E-01      0.0001003215        2.52
       35        PCG       F         0.14E-01      0.0000928154        2.59
       36        PCG       F         0.13E-01      0.0000740065        2.66
       37        PCG       F         0.15E-01      0.0000630886        2.73
       38        PCG       F         0.12E-01      0.0000503220        2.80
       39        PCG       F         0.14E-01      0.0000418093        2.88
       40        PCG       F         0.13E-01      0.0000462949        2.95
       41        PCG       F         0.13E-01      0.0000441806        3.02
       42        PCG       F         0.12E-01      0.0000364619        3.09
       43        PCG       F         0.15E-01      0.0000353473        3.16
       44        PCG       F         0.12E-01      0.0000249502        3.23
       45        PCG       F         0.15E-01      0.0000267980        3.31
       46        PCG       F         0.16E-01      0.0000262184        3.38
       47        PCG       F         0.13E-01      0.0000203475        3.45
       48        PCG       F         0.14E-01      0.0000180424        3.52
       49        PCG       F         0.13E-01      0.0000157642        3.59
       50        PCG       F         0.14E-01      0.0000168878        3.66
       51        PCG       T         0.13E-01      0.0000168607        3.79
       52        PCG       F         0.12E-01      0.0000160464        3.86
       53        PCG       F         0.12E-01      0.0000139204        3.93
       54        PCG       F         0.13E-01      0.0000136789        4.00
       55        PCG       F         0.16E-01      0.0000146917        4.08
       56        PCG       F         0.15E-01      0.0000179033        4.15
       57        PCG       F         0.12E-01      0.0000185195        4.22
       58        PCG       F         0.13E-01      0.0000174664        4.29
       59        PCG       F         0.15E-01      0.0000183846        4.36
       60        PCG       F         0.16E-01      0.0000208547        4.43
       61        PCG       F         0.16E-01      0.0000247759        4.50
       62        PCG       F         0.16E-01      0.0000247517        4.58
       63        PCG       F         0.16E-01      0.0000306375        4.65
       64        PCG       F         0.14E-01      0.0000328804        4.72
       65        PCG       F         0.14E-01      0.0000347491        4.79
       66        PCG       F         0.16E-01      0.0000388053        4.86
       67        PCG       F         0.12E-01      0.0000363555        4.93
       68        PCG       F         0.14E-01      0.0000394521        5.00
       69        PCG       F         0.11E-01      0.0000353727        5.07
       70        PCG       F         0.14E-01      0.0000341458        5.15
       71        PCG       F         0.16E-01      0.0000408045        5.22
       72        PCG       F         0.14E-01      0.0000438124        5.29
       73        PCG       F         0.14E-01      0.0000417310        5.36
       74        PCG       F         0.16E-01      0.0000485084        5.43
       75        PCG       F         0.14E-01      0.0000548321        5.50
       76        PCG       F         0.12E-01      0.0000594182        5.57
       77        PCG       F         0.14E-01      0.0000571547        5.64
       78        PCG       F         0.17E-01      0.0000641341        5.71
       79        PCG       F         0.13E-01      0.0000617105        5.79
       80        PCG       F         0.17E-01      0.0000672282        5.86
       81        PCG       F         0.13E-01      0.0000604843        5.93
       82        PCG       F         0.16E-01      0.0000656614        6.00
       83        PCG       F         0.11E-01      0.0000641967        6.07
       84        PCG       F         0.11E-01      0.0000502885        6.14
       85        PCG       F         0.14E-01      0.0000406392        6.21
       86        PCG       F         0.15E-01      0.0000383739        6.28
       87        PCG       F         0.14E-01      0.0000332175        6.35
       88        PCG       F         0.15E-01      0.0000303781        6.43
       89        PCG       F         0.14E-01      0.0000279595        6.50
       90        PCG       F         0.13E-01      0.0000227341        6.57
       91        PCG       F         0.13E-01      0.0000256228        6.64
       92        PCG       F         0.12E-01      0.0000237218        6.71
       93        PCG       F         0.11E-01      0.0000194026        6.78
       94        PCG       F         0.14E-01      0.0000198209        6.85
       95        PCG       F         0.14E-01      0.0000205634        6.92
       96        PCG       F         0.14E-01      0.0000235410        7.00
       97        PCG       F         0.16E-01      0.0000262781        7.07
       98        PCG       F         0.12E-01      0.0000257408        7.14
       99        PCG       F         0.12E-01      0.0000231441        7.21
      100        PCG       F         0.14E-01      0.0000247781        7.28
      101        PCG       T         0.17E-01      0.0000276000        7.41
      102        PCG       F         0.14E-01      0.0000239776        7.48
      103        PCG       F         0.16E-01      0.0000200641        7.55
      104        PCG       F         0.14E-01      0.0000167709        7.62
      105        PCG       F         0.15E-01      0.0000194620        7.69
      106        PCG       F         0.12E-01      0.0000178129        7.77
      107        PCG       F         0.13E-01      0.0000200858        7.84
      108        PCG       F         0.12E-01      0.0000177603        7.91
      109        PCG       F         0.14E-01      0.0000144449        7.98
      110        PCG       F         0.14E-01      0.0000120802        8.05
      111        PCG       F         0.14E-01      0.0000112900        8.12
      112        PCG       F         0.17E-01      0.0000135570        8.19
      113        PCG       F         0.14E-01      0.0000121688        8.26
      114        PCG       F         0.15E-01      0.0000114885        8.34
      115        PCG       F         0.13E-01      0.0000102824        8.41
      116        PCG       F         0.16E-01      0.0000116934        8.48
      117        PCG       F         0.17E-01      0.0000127307        8.55
      118        PCG       F         0.15E-01      0.0000119750        8.62
      119        PCG       F         0.13E-01      0.0000088869        8.69
      120        PCG       F         0.14E-01      0.0000075932        8.76
      121        PCG       F         0.16E-01      0.0000087180        8.83
      122        PCG       F         0.14E-01      0.0000073185        8.91
      123        PCG       F         0.15E-01      0.0000073197        8.98
      124        PCG       F         0.12E-01      0.0000063526        9.05
      125        PCG       F         0.12E-01      0.0000056845        9.12
      126        PCG       F         0.12E-01      0.0000046250        9.19
      127        PCG       F         0.15E-01      0.0000044935        9.26
      128        PCG       F         0.17E-01      0.0000048713        9.33
      129        PCG       F         0.14E-01      0.0000041448        9.40
      130        PCG       F         0.13E-01      0.0000038759        9.47
      131        PCG       F         0.14E-01      0.0000038724        9.55
      132        PCG       F         0.19E-01      0.0000049290        9.62
      133        PCG       F         0.14E-01      0.0000048992        9.69
      134        PCG       F         0.12E-01      0.0000045447        9.76
      135        PCG       F         0.12E-01      0.0000042802        9.83
      136        PCG       F         0.14E-01      0.0000055838        9.90
      137        PCG       F         0.14E-01      0.0000057563        9.97
      138        PCG       F         0.16E-01      0.0000062526       10.04
      139        PCG       F         0.12E-01      0.0000055914       10.11
      140        PCG       F         0.14E-01      0.0000057322       10.19
      141        PCG       F         0.11E-01      0.0000055892       10.26
      142        PCG       F         0.14E-01      0.0000058017       10.33
      143        PCG       F         0.16E-01      0.0000061239       10.40
      144        PCG       F         0.14E-01      0.0000056778       10.47
      145        PCG       F         0.13E-01      0.0000058369       10.54
      146        PCG       F         0.13E-01      0.0000062919       10.61
      147        PCG       F         0.13E-01      0.0000068496       10.68
      148        PCG       F         0.13E-01      0.0000070604       10.76
      149        PCG       F         0.17E-01      0.0000077196       10.83
      150        PCG       F         0.14E-01      0.0000067718       10.90
      151        PCG       T         0.16E-01      0.0000064199       11.03
      152        PCG       F         0.15E-01      0.0000066733       11.10
      153        PCG       F         0.14E-01      0.0000073225       11.17
      154        PCG       F         0.13E-01      0.0000077569       11.24
      155        PCG       F         0.13E-01      0.0000076489       11.31
      156        PCG       F         0.13E-01      0.0000073175       11.39
      157        PCG       F         0.13E-01      0.0000067245       11.46
      158        PCG       F         0.15E-01      0.0000069531       11.53
      159        PCG       F         0.13E-01      0.0000064415       11.60
      160        PCG       F         0.12E-01      0.0000062213       11.67
      161        PCG       F         0.12E-01      0.0000054846       11.74
      162        PCG       F         0.15E-01      0.0000052783       11.81
      163        PCG       F         0.14E-01      0.0000052255       11.88
      164        PCG       F         0.13E-01      0.0000045446       11.96
      165        PCG       F         0.14E-01      0.0000038350       12.03
      166        PCG       F         0.18E-01      0.0000046667       12.10
      167        PCG       F         0.15E-01      0.0000049792       12.17
      168        PCG       F         0.12E-01      0.0000050711       12.24
      169        PCG       F         0.12E-01      0.0000043922       12.31
      170        PCG       F         0.12E-01      0.0000036082       12.38
      171        PCG       F         0.14E-01      0.0000037791       12.45
      172        PCG       F         0.15E-01      0.0000036052       12.53
      173        PCG       F         0.16E-01      0.0000037532       12.60
      174        PCG       F         0.15E-01      0.0000033998       12.67
      175        PCG       F         0.15E-01      0.0000034004       12.74
      176        PCG       F         0.13E-01      0.0000035605       12.81
      177        PCG       F         0.14E-01      0.0000033247       12.88
      178        PCG       F         0.13E-01      0.0000032941       12.95
      179        PCG       F         0.14E-01      0.0000038663       13.03
      180        PCG       F         0.11E-01      0.0000028179       13.10
      181        PCG       F         0.14E-01      0.0000026440       13.17
      182        PCG       F         0.14E-01      0.0000026603       13.24
      183        PCG       F         0.15E-01      0.0000033390       13.31
      184        PCG       F         0.12E-01      0.0000034221       13.38
      185        PCG       F         0.12E-01      0.0000023807       13.46
      186        PCG       F         0.13E-01      0.0000020500       13.53
      187        PCG       F         0.14E-01      0.0000022130       13.60
      188        PCG       F         0.15E-01      0.0000024165       13.67
      189        PCG       F         0.18E-01      0.0000029808       13.74
      190        PCG       F         0.13E-01      0.0000028920       13.81
      191        PCG       F         0.12E-01      0.0000021113       13.88
      192        PCG       F         0.14E-01      0.0000022018       13.95
      193        PCG       F         0.13E-01      0.0000021872       14.02
      194        PCG       F         0.14E-01      0.0000022855       14.09
      195        PCG       F         0.13E-01      0.0000022533       14.17
      196        PCG       F         0.11E-01      0.0000015153       14.24
      197        PCG       F         0.13E-01      0.0000012398       14.31
      198        PCG       F         0.13E-01      0.0000011729       14.38
      199        PCG       F         0.15E-01      0.0000011874       14.45
      200        PCG       F         0.14E-01      0.0000010677       14.52
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   29 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1914864951        0.17
        2        PCG       F         0.20E-01      0.2885054568        0.24
        3        PCG       F         0.18E-01      0.3771304785        0.31
        4        PCG       F         0.16E-01      0.4766698446        0.38
        5        PCG       F         0.11E-01      0.2923510087        0.45
        6        PCG       F         0.92E-02      0.1554500671        0.53
        7        PCG       F         0.10E-01      0.1114693218        0.60
        8        PCG       F         0.14E-01      0.1214679422        0.67
        9        PCG       F         0.16E-01      0.1521790391        0.74
       10        PCG       F         0.15E-01      0.1331816852        0.81
       11        PCG       F         0.12E-01      0.1012507842        0.89
       12        PCG       F         0.12E-01      0.0843171109        0.96
       13        PCG       F         0.12E-01      0.0805273034        1.04
       14        PCG       F         0.16E-01      0.1031922197        1.11
       15        PCG       F         0.13E-01      0.0972510752        1.18
       16        PCG       F         0.15E-01      0.0689640471        1.25
       17        PCG       F         0.11E-01      0.0405836721        1.32
       18        PCG       F         0.15E-01      0.0364312338        1.39
       19        PCG       F         0.14E-01      0.0343135774        1.46
       20        PCG       F         0.15E-01      0.0350858882        1.53
       21        PCG       F         0.11E-01      0.0225646072        1.61
       22        PCG       F         0.97E-02      0.0165405286        1.68
       23        PCG       F         0.11E-01      0.0124827700        1.75
       24        PCG       F         0.13E-01      0.0095436456        1.82
       25        PCG       F         0.15E-01      0.0098753201        1.89
       26        PCG       F         0.12E-01      0.0056469243        1.96
       27        PCG       F         0.13E-01      0.0045290232        2.03
       28        PCG       F         0.11E-01      0.0034789764        2.10
       29        PCG       F         0.11E-01      0.0028108327        2.18
       30        PCG       F         0.14E-01      0.0027502508        2.25
       31        PCG       F         0.12E-01      0.0022265246        2.32
       32        PCG       F         0.11E-01      0.0013943139        2.39
       33        PCG       F         0.16E-01      0.0013667527        2.46
       34        PCG       F         0.12E-01      0.0010505306        2.54
       35        PCG       F         0.14E-01      0.0009476550        2.61
       36        PCG       F         0.12E-01      0.0008125410        2.68
       37        PCG       F         0.13E-01      0.0006574999        2.75
       38        PCG       F         0.11E-01      0.0005097245        2.82
       39        PCG       F         0.13E-01      0.0003934431        2.89
       40        PCG       F         0.13E-01      0.0004030291        2.96
       41        PCG       F         0.14E-01      0.0003763586        3.03
       42        PCG       F         0.13E-01      0.0003047262        3.10
       43        PCG       F         0.14E-01      0.0002786973        3.18
       44        PCG       F         0.11E-01      0.0001892639        3.25
       45        PCG       F         0.14E-01      0.0001919345        3.32
       46        PCG       F         0.15E-01      0.0001736993        3.39
       47        PCG       F         0.13E-01      0.0001271425        3.46
       48        PCG       F         0.13E-01      0.0001059843        3.53
       49        PCG       F         0.11E-01      0.0000854572        3.60
       50        PCG       F         0.12E-01      0.0000778651        3.67
       51        PCG       T         0.13E-01      0.0000655178        3.80
       52        PCG       F         0.13E-01      0.0000533473        3.87
       53        PCG       F         0.12E-01      0.0000406984        3.95
       54        PCG       F         0.13E-01      0.0000344050        4.02
       55        PCG       F         0.14E-01      0.0000296521        4.09
       56        PCG       F         0.15E-01      0.0000281934        4.16
       57        PCG       F         0.14E-01      0.0000251610        4.24
       58        PCG       F         0.13E-01      0.0000223280        4.31
       59        PCG       F         0.12E-01      0.0000210027        4.38
       60        PCG       F         0.13E-01      0.0000198537        4.45
       61        PCG       F         0.13E-01      0.0000204561        4.52
       62        PCG       F         0.13E-01      0.0000175804        4.59
       63        PCG       F         0.13E-01      0.0000184634        4.67
       64        PCG       F         0.14E-01      0.0000172960        4.74
       65        PCG       F         0.14E-01      0.0000163881        4.81
       66        PCG       F         0.16E-01      0.0000176879        4.88
       67        PCG       F         0.12E-01      0.0000159680        4.95
       68        PCG       F         0.13E-01      0.0000164042        5.02
       69        PCG       F         0.11E-01      0.0000129069        5.09
       70        PCG       F         0.14E-01      0.0000117881        5.17
       71        PCG       F         0.16E-01      0.0000134650        5.24
       72        PCG       F         0.14E-01      0.0000140672        5.31
       73        PCG       F         0.14E-01      0.0000131498        5.38
       74        PCG       F         0.17E-01      0.0000148144        5.45
       75        PCG       F         0.17E-01      0.0000163077        5.52
       76        PCG       F         0.16E-01      0.0000218695        5.59
       77        PCG       F         0.13E-01      0.0000244288        5.66
       78        PCG       F         0.15E-01      0.0000287935        5.73
       79        PCG       F         0.12E-01      0.0000330614        5.81
       80        PCG       F         0.16E-01      0.0000394993        5.88
       81        PCG       F         0.15E-01      0.0000407156        5.95
       82        PCG       F         0.20E-01      0.0000493377        6.02
       83        PCG       F         0.17E-01      0.0000586035        6.09
       84        PCG       F         0.15E-01      0.0000659667        6.16
       85        PCG       F         0.12E-01      0.0000654791        6.23
       86        PCG       F         0.13E-01      0.0000700112        6.31
       87        PCG       F         0.13E-01      0.0000673899        6.38
       88        PCG       F         0.15E-01      0.0000663857        6.45
       89        PCG       F         0.15E-01      0.0000652429        6.52
       90        PCG       F         0.14E-01      0.0000553983        6.59
       91        PCG       F         0.13E-01      0.0000650599        6.66
       92        PCG       F         0.12E-01      0.0000572408        6.73
       93        PCG       F         0.12E-01      0.0000444368        6.80
       94        PCG       F         0.15E-01      0.0000427166        6.88
       95        PCG       F         0.14E-01      0.0000415560        6.95
       96        PCG       F         0.14E-01      0.0000444461        7.02
       97        PCG       F         0.16E-01      0.0000422387        7.09
       98        PCG       F         0.15E-01      0.0000392285        7.16
       99        PCG       F         0.14E-01      0.0000398881        7.23
      100        PCG       F         0.13E-01      0.0000479091        7.30
      101        PCG       T         0.13E-01      0.0000469789        7.43
      102        PCG       F         0.13E-01      0.0000413873        7.50
      103        PCG       F         0.14E-01      0.0000325188        7.57
      104        PCG       F         0.13E-01      0.0000251361        7.64
      105        PCG       F         0.16E-01      0.0000267994        7.72
      106        PCG       F         0.13E-01      0.0000238357        7.79
      107        PCG       F         0.14E-01      0.0000255428        7.86
      108        PCG       F         0.12E-01      0.0000256030        7.93
      109        PCG       F         0.11E-01      0.0000193608        8.00
      110        PCG       F         0.13E-01      0.0000146505        8.07
      111        PCG       F         0.13E-01      0.0000128834        8.14
      112        PCG       F         0.16E-01      0.0000147616        8.22
      113        PCG       F         0.14E-01      0.0000130221        8.29
      114        PCG       F         0.15E-01      0.0000118988        8.36
      115        PCG       F         0.14E-01      0.0000105937        8.43
      116        PCG       F         0.16E-01      0.0000124674        8.50
      117        PCG       F         0.17E-01      0.0000146934        8.57
      118        PCG       F         0.16E-01      0.0000157821        8.64
      119        PCG       F         0.14E-01      0.0000128795        8.71
      120        PCG       F         0.14E-01      0.0000114379        8.78
      121        PCG       F         0.18E-01      0.0000142875        8.86
      122        PCG       F         0.15E-01      0.0000135912        8.93
      123        PCG       F         0.15E-01      0.0000156996        9.00
      124        PCG       F         0.12E-01      0.0000137982        9.07
      125        PCG       F         0.12E-01      0.0000120180        9.14
      126        PCG       F         0.13E-01      0.0000105862        9.21
      127        PCG       F         0.15E-01      0.0000103478        9.28
      128        PCG       F         0.17E-01      0.0000111405        9.35
      129        PCG       F         0.14E-01      0.0000092540        9.43
      130        PCG       F         0.13E-01      0.0000083217        9.50
      131        PCG       F         0.14E-01      0.0000077120        9.57
      132        PCG       F         0.19E-01      0.0000092312        9.64
      133        PCG       F         0.14E-01      0.0000091745        9.71
      134        PCG       F         0.11E-01      0.0000079622        9.78
      135        PCG       F         0.12E-01      0.0000065061        9.85
      136        PCG       F         0.14E-01      0.0000079300        9.92
      137        PCG       F         0.14E-01      0.0000077228        9.99
      138        PCG       F         0.16E-01      0.0000077681       10.07
      139        PCG       F         0.13E-01      0.0000067190       10.14
      140        PCG       F         0.15E-01      0.0000058456       10.21
      141        PCG       F         0.13E-01      0.0000059856       10.28
      142        PCG       F         0.13E-01      0.0000062580       10.35
      143        PCG       F         0.13E-01      0.0000058392       10.42
      144        PCG       F         0.13E-01      0.0000047333       10.49
      145        PCG       F         0.13E-01      0.0000043100       10.56
      146        PCG       F         0.15E-01      0.0000040162       10.64
      147        PCG       F         0.16E-01      0.0000040167       10.71
      148        PCG       F         0.16E-01      0.0000056339       10.78
      149        PCG       F         0.12E-01      0.0000052759       10.85
      150        PCG       F         0.12E-01      0.0000047228       10.92
      151        PCG       T         0.14E-01      0.0000043143       11.05
      152        PCG       F         0.14E-01      0.0000042574       11.12
      153        PCG       F         0.14E-01      0.0000043356       11.19
      154        PCG       F         0.16E-01      0.0000047385       11.26
      155        PCG       F         0.16E-01      0.0000049447       11.34
      156        PCG       F         0.16E-01      0.0000050138       11.41
      157        PCG       F         0.16E-01      0.0000055782       11.48
      158        PCG       F         0.15E-01      0.0000061208       11.55
      159        PCG       F         0.12E-01      0.0000062027       11.62
      160        PCG       F         0.12E-01      0.0000058389       11.69
      161        PCG       F         0.13E-01      0.0000062646       11.76
      162        PCG       F         0.13E-01      0.0000060498       11.83
      163        PCG       F         0.15E-01      0.0000057424       11.90
      164        PCG       F         0.15E-01      0.0000059680       11.98
      165        PCG       F         0.11E-01      0.0000062243       12.05
      166        PCG       F         0.14E-01      0.0000064410       12.12
      167        PCG       F         0.16E-01      0.0000063725       12.19
      168        PCG       F         0.15E-01      0.0000072992       12.26
      169        PCG       F         0.13E-01      0.0000064591       12.33
      170        PCG       F         0.12E-01      0.0000059546       12.40
      171        PCG       F         0.13E-01      0.0000065160       12.47
      172        PCG       F         0.12E-01      0.0000059346       12.55
      173        PCG       F         0.15E-01      0.0000061159       12.62
      174        PCG       F         0.13E-01      0.0000055760       12.69
      175        PCG       F         0.14E-01      0.0000051707       12.76
      176        PCG       F         0.12E-01      0.0000054113       12.83
      177        PCG       F         0.14E-01      0.0000049193       12.90
      178        PCG       F         0.12E-01      0.0000045257       12.97
      179        PCG       F         0.14E-01      0.0000050965       13.05
      180        PCG       F         0.12E-01      0.0000034671       13.12
      181        PCG       F         0.15E-01      0.0000030556       13.19
      182        PCG       F         0.15E-01      0.0000029932       13.26
      183        PCG       F         0.15E-01      0.0000034491       13.33
      184        PCG       F         0.14E-01      0.0000036819       13.40
      185        PCG       F         0.10E-01      0.0000025820       13.47
      186        PCG       F         0.12E-01      0.0000020067       13.55
      187        PCG       F         0.14E-01      0.0000021014       13.62
      188        PCG       F         0.13E-01      0.0000022397       13.69
      189        PCG       F         0.17E-01      0.0000026213       13.76
      190        PCG       F         0.14E-01      0.0000028286       13.83
      191        PCG       F         0.12E-01      0.0000023142       13.90
      192        PCG       F         0.14E-01      0.0000024530       13.97
      193        PCG       F         0.13E-01      0.0000025384       14.04
      194        PCG       F         0.15E-01      0.0000029679       14.12
      195        PCG       F         0.14E-01      0.0000034893       14.19
      196        PCG       F         0.12E-01      0.0000025250       14.26
      197        PCG       F         0.14E-01      0.0000021905       14.33
      198        PCG       F         0.14E-01      0.0000022751       14.40
      199        PCG       F         0.16E-01      0.0000025196       14.47
      200        PCG       F         0.14E-01      0.0000025969       14.54
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   30 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.3272383448        0.17
        2        PCG       F         0.20E-01      0.4925930282        0.24
        3        PCG       F         0.18E-01      0.6438731176        0.31
        4        PCG       F         0.16E-01      0.8165642589        0.38
        5        PCG       F         0.11E-01      0.5022508311        0.45
        6        PCG       F         0.92E-02      0.2653008849        0.53
        7        PCG       F         0.10E-01      0.1895603247        0.60
        8        PCG       F         0.14E-01      0.2074195072        0.67
        9        PCG       F         0.16E-01      0.2604692809        0.74
       10        PCG       F         0.15E-01      0.2283281072        0.81
       11        PCG       F         0.12E-01      0.1728384686        0.88
       12        PCG       F         0.12E-01      0.1439483906        0.95
       13        PCG       F         0.12E-01      0.1375661396        1.02
       14        PCG       F         0.16E-01      0.1764847516        1.10
       15        PCG       F         0.13E-01      0.1664186531        1.17
       16        PCG       F         0.15E-01      0.1186785016        1.25
       17        PCG       F         0.11E-01      0.0699312136        1.32
       18        PCG       F         0.15E-01      0.0639184656        1.39
       19        PCG       F         0.13E-01      0.0625634899        1.46
       20        PCG       F         0.13E-01      0.0654033269        1.53
       21        PCG       F         0.11E-01      0.0419067810        1.60
       22        PCG       F         0.10E-01      0.0267547239        1.68
       23        PCG       F         0.13E-01      0.0209686228        1.75
       24        PCG       F         0.14E-01      0.0165448076        1.82
       25        PCG       F         0.15E-01      0.0175694862        1.89
       26        PCG       F         0.12E-01      0.0108016125        1.96
       27        PCG       F         0.11E-01      0.0088126056        2.03
       28        PCG       F         0.11E-01      0.0061628471        2.10
       29        PCG       F         0.12E-01      0.0048528068        2.17
       30        PCG       F         0.14E-01      0.0049474200        2.25
       31        PCG       F         0.13E-01      0.0040791449        2.32
       32        PCG       F         0.12E-01      0.0026211968        2.39
       33        PCG       F         0.15E-01      0.0026964034        2.46
       34        PCG       F         0.12E-01      0.0021083007        2.53
       35        PCG       F         0.14E-01      0.0019986880        2.60
       36        PCG       F         0.12E-01      0.0016577681        2.68
       37        PCG       F         0.14E-01      0.0014554339        2.75
       38        PCG       F         0.11E-01      0.0011437251        2.82
       39        PCG       F         0.13E-01      0.0009921500        2.89
       40        PCG       F         0.12E-01      0.0009840033        2.96
       41        PCG       F         0.15E-01      0.0009880857        3.03
       42        PCG       F         0.14E-01      0.0008539909        3.10
       43        PCG       F         0.15E-01      0.0008616206        3.17
       44        PCG       F         0.12E-01      0.0006366049        3.24
       45        PCG       F         0.15E-01      0.0007171990        3.32
       46        PCG       F         0.15E-01      0.0007588654        3.39
       47        PCG       F         0.12E-01      0.0006368689        3.46
       48        PCG       F         0.12E-01      0.0005935493        3.53
       49        PCG       F         0.12E-01      0.0004756039        3.60
       50        PCG       F         0.14E-01      0.0005078984        3.67
       51        PCG       T         0.15E-01      0.0005386557        3.80
       52        PCG       F         0.13E-01      0.0005402265        3.87
       53        PCG       F         0.12E-01      0.0004976928        3.94
       54        PCG       F         0.13E-01      0.0005094284        4.01
       55        PCG       F         0.14E-01      0.0005766330        4.08
       56        PCG       F         0.14E-01      0.0006143273        4.16
       57        PCG       F         0.16E-01      0.0006559446        4.23
       58        PCG       F         0.16E-01      0.0006979722        4.30
       59        PCG       F         0.15E-01      0.0007974825        4.37
       60        PCG       F         0.14E-01      0.0009380846        4.44
       61        PCG       F         0.14E-01      0.0010361757        4.51
       62        PCG       F         0.15E-01      0.0011379735        4.58
       63        PCG       F         0.13E-01      0.0012099585        4.65
       64        PCG       F         0.15E-01      0.0013768900        4.73
       65        PCG       F         0.13E-01      0.0013908968        4.80
       66        PCG       F         0.15E-01      0.0015779178        4.87
       67        PCG       F         0.14E-01      0.0013421969        4.94
       68        PCG       F         0.15E-01      0.0014782521        5.01
       69        PCG       F         0.13E-01      0.0013293525        5.08
       70        PCG       F         0.13E-01      0.0014562918        5.15
       71        PCG       F         0.12E-01      0.0015073570        5.22
       72        PCG       F         0.15E-01      0.0014550696        5.30
       73        PCG       F         0.16E-01      0.0014950901        5.37
       74        PCG       F         0.15E-01      0.0016803893        5.44
       75        PCG       F         0.14E-01      0.0016925084        5.51
       76        PCG       F         0.15E-01      0.0017660169        5.58
       77        PCG       F         0.16E-01      0.0019290689        5.65
       78        PCG       F         0.13E-01      0.0022759369        5.72
       79        PCG       F         0.11E-01      0.0017923013        5.79
       80        PCG       F         0.16E-01      0.0020960331        5.86
       81        PCG       F         0.13E-01      0.0017434183        5.94
       82        PCG       F         0.15E-01      0.0018934734        6.01
       83        PCG       F         0.13E-01      0.0015234139        6.08
       84        PCG       F         0.14E-01      0.0014745507        6.15
       85        PCG       F         0.11E-01      0.0013516189        6.22
       86        PCG       F         0.11E-01      0.0010821304        6.29
       87        PCG       F         0.14E-01      0.0009363831        6.36
       88        PCG       F         0.15E-01      0.0008867415        6.43
       89        PCG       F         0.14E-01      0.0007847946        6.51
       90        PCG       F         0.15E-01      0.0006942860        6.58
       91        PCG       F         0.14E-01      0.0006579523        6.65
       92        PCG       F         0.17E-01      0.0006815533        6.72
       93        PCG       F         0.13E-01      0.0006132228        6.79
       94        PCG       F         0.14E-01      0.0007167238        6.86
       95        PCG       F         0.12E-01      0.0007177415        6.93
       96        PCG       F         0.14E-01      0.0007584038        7.00
       97        PCG       F         0.16E-01      0.0009056802        7.08
       98        PCG       F         0.13E-01      0.0008188737        7.15
       99        PCG       F         0.14E-01      0.0007659436        7.22
      100        PCG       F         0.16E-01      0.0008401416        7.29
      101        PCG       T         0.17E-01      0.0009335265        7.42
      102        PCG       F         0.14E-01      0.0007998386        7.49
      103        PCG       F         0.15E-01      0.0006788478        7.56
      104        PCG       F         0.12E-01      0.0006034706        7.63
      105        PCG       F         0.12E-01      0.0006475579        7.70
      106        PCG       F         0.12E-01      0.0005415242        7.77
      107        PCG       F         0.14E-01      0.0005787301        7.85
      108        PCG       F         0.14E-01      0.0005269415        7.92
      109        PCG       F         0.15E-01      0.0004373534        7.99
      110        PCG       F         0.14E-01      0.0003642799        8.06
      111        PCG       F         0.14E-01      0.0003423169        8.13
      112        PCG       F         0.17E-01      0.0004078302        8.20
      113        PCG       F         0.14E-01      0.0003620477        8.27
      114        PCG       F         0.15E-01      0.0003381176        8.34
      115        PCG       F         0.13E-01      0.0003059212        8.41
      116        PCG       F         0.15E-01      0.0003468142        8.49
      117        PCG       F         0.17E-01      0.0003712425        8.56
      118        PCG       F         0.15E-01      0.0003465770        8.63
      119        PCG       F         0.13E-01      0.0002644554        8.70
      120        PCG       F         0.13E-01      0.0002391819        8.77
      121        PCG       F         0.13E-01      0.0002772382        8.84
      122        PCG       F         0.13E-01      0.0002422804        8.92
      123        PCG       F         0.13E-01      0.0002137267        8.99
      124        PCG       F         0.15E-01      0.0001822159        9.06
      125        PCG       F         0.14E-01      0.0001604356        9.13
      126        PCG       F         0.14E-01      0.0001427128        9.20
      127        PCG       F         0.17E-01      0.0001490976        9.27
      128        PCG       F         0.17E-01      0.0001715594        9.34
      129        PCG       F         0.13E-01      0.0001603223        9.41
      130        PCG       F         0.11E-01      0.0001491193        9.48
      131        PCG       F         0.13E-01      0.0001498169        9.56
      132        PCG       F         0.16E-01      0.0002107653        9.63
      133        PCG       F         0.13E-01      0.0001899915        9.70
      134        PCG       F         0.14E-01      0.0001711829        9.77
      135        PCG       F         0.13E-01      0.0001826597        9.84
      136        PCG       F         0.12E-01      0.0002009214        9.91
      137        PCG       F         0.16E-01      0.0002323165        9.98
      138        PCG       F         0.15E-01      0.0002493854       10.05
      139        PCG       F         0.14E-01      0.0002048022       10.12
      140        PCG       F         0.15E-01      0.0002152705       10.20
      141        PCG       F         0.13E-01      0.0001986748       10.27
      142        PCG       F         0.15E-01      0.0002309155       10.34
      143        PCG       F         0.13E-01      0.0002549996       10.41
      144        PCG       F         0.12E-01      0.0002159694       10.48
      145        PCG       F         0.13E-01      0.0001814400       10.55
      146        PCG       F         0.16E-01      0.0001963643       10.62
      147        PCG       F         0.15E-01      0.0002169810       10.69
      148        PCG       F         0.14E-01      0.0002339365       10.77
      149        PCG       F         0.15E-01      0.0002798364       10.84
      150        PCG       F         0.11E-01      0.0002218951       10.91
      151        PCG       T         0.14E-01      0.0002081446       11.04
      152        PCG       F         0.14E-01      0.0001773371       11.11
      153        PCG       F         0.16E-01      0.0001769926       11.18
      154        PCG       F         0.17E-01      0.0001920267       11.25
      155        PCG       F         0.15E-01      0.0002006394       11.32
      156        PCG       F         0.13E-01      0.0002051908       11.39
      157        PCG       F         0.12E-01      0.0001848568       11.46
      158        PCG       F         0.13E-01      0.0001838092       11.54
      159        PCG       F         0.13E-01      0.0001579857       11.61
      160        PCG       F         0.13E-01      0.0001430528       11.68
      161        PCG       F         0.14E-01      0.0001302709       11.75
      162        PCG       F         0.16E-01      0.0001278713       11.82
      163        PCG       F         0.16E-01      0.0001314525       11.89
      164        PCG       F         0.13E-01      0.0001275885       11.96
      165        PCG       F         0.13E-01      0.0001102554       12.03
      166        PCG       F         0.16E-01      0.0001382701       12.11
      167        PCG       F         0.13E-01      0.0001462870       12.18
      168        PCG       F         0.12E-01      0.0001318273       12.25
      169        PCG       F         0.15E-01      0.0001207576       12.32
      170        PCG       F         0.13E-01      0.0001065827       12.39
      171        PCG       F         0.14E-01      0.0001228423       12.46
      172        PCG       F         0.13E-01      0.0001248578       12.53
      173        PCG       F         0.13E-01      0.0001298381       12.60
      174        PCG       F         0.13E-01      0.0001149646       12.68
      175        PCG       F         0.14E-01      0.0001136217       12.75
      176        PCG       F         0.14E-01      0.0001013022       12.82
      177        PCG       F         0.17E-01      0.0001165605       12.89
      178        PCG       F         0.13E-01      0.0001010848       12.96
      179        PCG       F         0.16E-01      0.0001185451       13.03
      180        PCG       F         0.14E-01      0.0000894084       13.10
      181        PCG       F         0.15E-01      0.0000874541       13.18
      182        PCG       F         0.15E-01      0.0000909500       13.25
      183        PCG       F         0.15E-01      0.0001162913       13.32
      184        PCG       F         0.12E-01      0.0001172636       13.39
      185        PCG       F         0.12E-01      0.0000789750       13.46
      186        PCG       F         0.13E-01      0.0000705884       13.53
      187        PCG       F         0.14E-01      0.0000794530       13.61
      188        PCG       F         0.13E-01      0.0000824165       13.68
      189        PCG       F         0.17E-01      0.0000974709       13.75
      190        PCG       F         0.14E-01      0.0000900794       13.82
      191        PCG       F         0.13E-01      0.0000658493       13.89
      192        PCG       F         0.15E-01      0.0000679402       13.96
      193        PCG       F         0.13E-01      0.0000689326       14.03
      194        PCG       F         0.13E-01      0.0000701328       14.10
      195        PCG       F         0.13E-01      0.0000699346       14.17
      196        PCG       F         0.11E-01      0.0000458169       14.25
      197        PCG       F         0.13E-01      0.0000360768       14.32
      198        PCG       F         0.14E-01      0.0000353950       14.39
      199        PCG       F         0.16E-01      0.0000379111       14.46
      200        PCG       F         0.14E-01      0.0000359883       14.53
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   31 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1441430583        0.17
        2        PCG       F         0.20E-01      0.2167872383        0.24
        3        PCG       F         0.18E-01      0.2832741317        0.32
        4        PCG       F         0.16E-01      0.3603182038        0.39
        5        PCG       F         0.11E-01      0.2221066273        0.46
        6        PCG       F         0.92E-02      0.1166660754        0.53
        7        PCG       F         0.10E-01      0.0832083607        0.60
        8        PCG       F         0.14E-01      0.0912827302        0.67
        9        PCG       F         0.16E-01      0.1148129894        0.74
       10        PCG       F         0.15E-01      0.1007403177        0.82
       11        PCG       F         0.12E-01      0.0759135477        0.89
       12        PCG       F         0.12E-01      0.0632958193        0.96
       13        PCG       F         0.12E-01      0.0606673462        1.03
       14        PCG       F         0.16E-01      0.0777302721        1.10
       15        PCG       F         0.13E-01      0.0733914845        1.17
       16        PCG       F         0.15E-01      0.0523360244        1.24
       17        PCG       F         0.11E-01      0.0306569080        1.31
       18        PCG       F         0.15E-01      0.0271652677        1.39
       19        PCG       F         0.14E-01      0.0255102129        1.46
       20        PCG       F         0.15E-01      0.0254516471        1.53
       21        PCG       F         0.12E-01      0.0147199635        1.60
       22        PCG       F         0.12E-01      0.0114396062        1.67
       23        PCG       F         0.12E-01      0.0101508305        1.74
       24        PCG       F         0.11E-01      0.0079538477        1.81
       25        PCG       F         0.14E-01      0.0079778643        1.89
       26        PCG       F         0.12E-01      0.0045593935        1.96
       27        PCG       F         0.12E-01      0.0036725661        2.03
       28        PCG       F         0.11E-01      0.0027481519        2.10
       29        PCG       F         0.12E-01      0.0022425853        2.17
       30        PCG       F         0.14E-01      0.0022708908        2.24
       31        PCG       F         0.12E-01      0.0019810329        2.31
       32        PCG       F         0.11E-01      0.0012975418        2.38
       33        PCG       F         0.14E-01      0.0013408661        2.45
       34        PCG       F         0.12E-01      0.0010399627        2.53
       35        PCG       F         0.14E-01      0.0009857691        2.60
       36        PCG       F         0.12E-01      0.0008106175        2.67
       37        PCG       F         0.15E-01      0.0007054198        2.74
       38        PCG       F         0.13E-01      0.0005885567        2.81
       39        PCG       F         0.14E-01      0.0005043662        2.88
       40        PCG       F         0.14E-01      0.0006223242        2.95
       41        PCG       F         0.13E-01      0.0006337252        3.02
       42        PCG       F         0.12E-01      0.0005381313        3.09
       43        PCG       F         0.16E-01      0.0005319439        3.17
       44        PCG       F         0.13E-01      0.0004197013        3.24
       45        PCG       F         0.16E-01      0.0005092069        3.31
       46        PCG       F         0.15E-01      0.0005499134        3.38
       47        PCG       F         0.11E-01      0.0004678423        3.45
       48        PCG       F         0.12E-01      0.0004515279        3.52
       49        PCG       F         0.12E-01      0.0003956641        3.59
       50        PCG       F         0.14E-01      0.0004434274        3.66
       51        PCG       T         0.14E-01      0.0004735117        3.79
       52        PCG       F         0.14E-01      0.0004797850        3.86
       53        PCG       F         0.13E-01      0.0004551429        3.94
       54        PCG       F         0.14E-01      0.0004936724        4.01
       55        PCG       F         0.15E-01      0.0005936026        4.08
       56        PCG       F         0.13E-01      0.0006822261        4.15
       57        PCG       F         0.14E-01      0.0007052280        4.22
       58        PCG       F         0.15E-01      0.0007298933        4.29
       59        PCG       F         0.15E-01      0.0008053999        4.36
       60        PCG       F         0.15E-01      0.0009246111        4.43
       61        PCG       F         0.15E-01      0.0010282233        4.51
       62        PCG       F         0.16E-01      0.0010478675        4.58
       63        PCG       F         0.15E-01      0.0011853609        4.65
       64        PCG       F         0.16E-01      0.0012327242        4.72
       65        PCG       F         0.15E-01      0.0012785067        4.79
       66        PCG       F         0.15E-01      0.0014320106        4.87
       67        PCG       F         0.11E-01      0.0012775216        4.94
       68        PCG       F         0.13E-01      0.0012826157        5.01
       69        PCG       F         0.12E-01      0.0010628899        5.08
       70        PCG       F         0.15E-01      0.0010132155        5.15
       71        PCG       F         0.16E-01      0.0011684890        5.22
       72        PCG       F         0.14E-01      0.0012168203        5.29
       73        PCG       F         0.14E-01      0.0010942815        5.36
       74        PCG       F         0.17E-01      0.0011411806        5.44
       75        PCG       F         0.17E-01      0.0011111007        5.51
       76        PCG       F         0.18E-01      0.0013116596        5.58
       77        PCG       F         0.13E-01      0.0015208123        5.65
       78        PCG       F         0.12E-01      0.0013255016        5.72
       79        PCG       F         0.12E-01      0.0012581015        5.79
       80        PCG       F         0.16E-01      0.0012177474        5.86
       81        PCG       F         0.13E-01      0.0011400765        5.94
       82        PCG       F         0.15E-01      0.0009819976        6.01
       83        PCG       F         0.15E-01      0.0008969547        6.08
       84        PCG       F         0.14E-01      0.0008289966        6.15
       85        PCG       F         0.12E-01      0.0007576851        6.22
       86        PCG       F         0.13E-01      0.0007158105        6.29
       87        PCG       F         0.12E-01      0.0006672592        6.36
       88        PCG       F         0.13E-01      0.0006136315        6.44
       89        PCG       F         0.13E-01      0.0005761802        6.51
       90        PCG       F         0.14E-01      0.0004916573        6.58
       91        PCG       F         0.14E-01      0.0006031571        6.65
       92        PCG       F         0.12E-01      0.0005773573        6.72
       93        PCG       F         0.12E-01      0.0004868013        6.79
       94        PCG       F         0.16E-01      0.0005216650        6.86
       95        PCG       F         0.16E-01      0.0005885862        6.93
       96        PCG       F         0.15E-01      0.0007389850        7.00
       97        PCG       F         0.15E-01      0.0006996688        7.08
       98        PCG       F         0.16E-01      0.0006436949        7.15
       99        PCG       F         0.16E-01      0.0006439959        7.22
      100        PCG       F         0.16E-01      0.0008236402        7.29
      101        PCG       T         0.13E-01      0.0007735614        7.42
      102        PCG       F         0.12E-01      0.0007050778        7.49
      103        PCG       F         0.12E-01      0.0005343031        7.56
      104        PCG       F         0.12E-01      0.0004204625        7.63
      105        PCG       F         0.16E-01      0.0004433680        7.70
      106        PCG       F         0.14E-01      0.0004105958        7.77
      107        PCG       F         0.16E-01      0.0004163287        7.85
      108        PCG       F         0.15E-01      0.0004027730        7.92
      109        PCG       F         0.13E-01      0.0003439196        7.99
      110        PCG       F         0.12E-01      0.0002809940        8.06
      111        PCG       F         0.13E-01      0.0003159936        8.13
      112        PCG       F         0.13E-01      0.0003637873        8.20
      113        PCG       F         0.12E-01      0.0002978136        8.27
      114        PCG       F         0.16E-01      0.0002586877        8.34
      115        PCG       F         0.15E-01      0.0002496714        8.41
      116        PCG       F         0.16E-01      0.0003093533        8.49
      117        PCG       F         0.16E-01      0.0003165671        8.56
      118        PCG       F         0.15E-01      0.0002824912        8.63
      119        PCG       F         0.13E-01      0.0002205411        8.70
      120        PCG       F         0.14E-01      0.0002067700        8.77
      121        PCG       F         0.15E-01      0.0002525779        8.84
      122        PCG       F         0.13E-01      0.0002223406        8.91
      123        PCG       F         0.12E-01      0.0002206687        8.98
      124        PCG       F         0.13E-01      0.0001789602        9.05
      125        PCG       F         0.14E-01      0.0001622476        9.13
      126        PCG       F         0.14E-01      0.0001648717        9.20
      127        PCG       F         0.15E-01      0.0001713405        9.27
      128        PCG       F         0.17E-01      0.0001843517        9.34
      129        PCG       F         0.15E-01      0.0001565380        9.41
      130        PCG       F         0.15E-01      0.0001637112        9.48
      131        PCG       F         0.14E-01      0.0001837325        9.55
      132        PCG       F         0.17E-01      0.0002278161        9.62
      133        PCG       F         0.13E-01      0.0002373014        9.70
      134        PCG       F         0.10E-01      0.0001973766        9.77
      135        PCG       F         0.13E-01      0.0001691659        9.84
      136        PCG       F         0.17E-01      0.0002162747        9.91
      137        PCG       F         0.16E-01      0.0002209803        9.98
      138        PCG       F         0.16E-01      0.0002119031       10.05
      139        PCG       F         0.12E-01      0.0002007084       10.12
      140        PCG       F         0.12E-01      0.0001797216       10.19
      141        PCG       F         0.11E-01      0.0001667100       10.27
      142        PCG       F         0.14E-01      0.0001663284       10.34
      143        PCG       F         0.15E-01      0.0001561331       10.41
      144        PCG       F         0.14E-01      0.0001300366       10.48
      145        PCG       F         0.14E-01      0.0001277623       10.55
      146        PCG       F         0.14E-01      0.0001226612       10.62
      147        PCG       F         0.16E-01      0.0001173845       10.69
      148        PCG       F         0.17E-01      0.0001483718       10.76
      149        PCG       F         0.13E-01      0.0001333403       10.84
      150        PCG       F         0.12E-01      0.0001202184       10.91
      151        PCG       T         0.12E-01      0.0001031833       11.04
      152        PCG       F         0.13E-01      0.0000975130       11.11
      153        PCG       F         0.14E-01      0.0000919796       11.18
      154        PCG       F         0.16E-01      0.0000976951       11.25
      155        PCG       F         0.13E-01      0.0001076215       11.32
      156        PCG       F         0.11E-01      0.0000940766       11.39
      157        PCG       F         0.13E-01      0.0000796590       11.46
      158        PCG       F         0.16E-01      0.0000821871       11.53
      159        PCG       F         0.13E-01      0.0000764950       11.60
      160        PCG       F         0.14E-01      0.0000687820       11.68
      161        PCG       F         0.16E-01      0.0000726279       11.75
      162        PCG       F         0.14E-01      0.0000781897       11.82
      163        PCG       F         0.13E-01      0.0000786737       11.89
      164        PCG       F         0.12E-01      0.0000748113       11.96
      165        PCG       F         0.12E-01      0.0000695715       12.04
      166        PCG       F         0.17E-01      0.0000835685       12.11
      167        PCG       F         0.15E-01      0.0000877709       12.18
      168        PCG       F         0.13E-01      0.0000901472       12.25
      169        PCG       F         0.14E-01      0.0000755303       12.32
      170        PCG       F         0.15E-01      0.0000740147       12.39
      171        PCG       F         0.15E-01      0.0000961712       12.46
      172        PCG       F         0.12E-01      0.0000906502       12.54
      173        PCG       F         0.15E-01      0.0000904452       12.61
      174        PCG       F         0.14E-01      0.0000900600       12.68
      175        PCG       F         0.14E-01      0.0000816318       12.75
      176        PCG       F         0.14E-01      0.0000946526       12.82
      177        PCG       F         0.14E-01      0.0000880416       12.89
      178        PCG       F         0.13E-01      0.0000842685       12.96
      179        PCG       F         0.17E-01      0.0000961766       13.03
      180        PCG       F         0.11E-01      0.0000828523       13.10
      181        PCG       F         0.13E-01      0.0000728468       13.17
      182        PCG       F         0.15E-01      0.0000801149       13.25
      183        PCG       F         0.14E-01      0.0000946331       13.32
      184        PCG       F         0.14E-01      0.0000854449       13.39
      185        PCG       F         0.13E-01      0.0000634009       13.46
      186        PCG       F         0.13E-01      0.0000598875       13.53
      187        PCG       F         0.15E-01      0.0000598152       13.60
      188        PCG       F         0.17E-01      0.0000784039       13.67
      189        PCG       F         0.15E-01      0.0000797128       13.74
      190        PCG       F         0.14E-01      0.0000753461       13.82
      191        PCG       F         0.10E-01      0.0000604445       13.89
      192        PCG       F         0.12E-01      0.0000537262       13.96
      193        PCG       F         0.14E-01      0.0000535709       14.03
      194        PCG       F         0.15E-01      0.0000561070       14.10
      195        PCG       F         0.14E-01      0.0000533004       14.17
      196        PCG       F         0.10E-01      0.0000372422       14.24
      197        PCG       F         0.12E-01      0.0000310970       14.32
      198        PCG       F         0.13E-01      0.0000332519       14.39
      199        PCG       F         0.14E-01      0.0000319607       14.46
      200        PCG       F         0.15E-01      0.0000322870       14.53
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   32 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021813777        0.17
        2        PCG       F         0.19E-01      0.0032916821        0.24
        3        PCG       F         0.17E-01      0.0043486009        0.31
        4        PCG       F         0.15E-01      0.0053928111        0.38
        5        PCG       F         0.12E-01      0.0033473214        0.45
        6        PCG       F         0.97E-02      0.0017386621        0.53
        7        PCG       F         0.10E-01      0.0012810885        0.60
        8        PCG       F         0.13E-01      0.0014105537        0.67
        9        PCG       F         0.15E-01      0.0017380096        0.74
       10        PCG       F         0.14E-01      0.0016068802        0.81
       11        PCG       F         0.11E-01      0.0011556205        0.88
       12        PCG       F         0.13E-01      0.0009613172        0.95
       13        PCG       F         0.12E-01      0.0009172431        1.02
       14        PCG       F         0.15E-01      0.0012185146        1.10
       15        PCG       F         0.12E-01      0.0010674175        1.17
       16        PCG       F         0.15E-01      0.0008813373        1.24
       17        PCG       F         0.10E-01      0.0004996006        1.31
       18        PCG       F         0.14E-01      0.0004654018        1.38
       19        PCG       F         0.13E-01      0.0003935770        1.45
       20        PCG       F         0.15E-01      0.0003955226        1.52
       21        PCG       F         0.13E-01      0.0002870910        1.59
       22        PCG       F         0.98E-02      0.0001952890        1.66
       23        PCG       F         0.12E-01      0.0001573678        1.74
       24        PCG       F         0.12E-01      0.0001246203        1.82
       25        PCG       F         0.13E-01      0.0001174503        1.89
       26        PCG       F         0.14E-01      0.0000858733        1.96
       27        PCG       F         0.10E-01      0.0000623710        2.03
       28        PCG       F         0.11E-01      0.0000482692        2.10
       29        PCG       F         0.11E-01      0.0000362326        2.18
       30        PCG       F         0.13E-01      0.0000330318        2.25
       31        PCG       F         0.15E-01      0.0000285078        2.32
       32        PCG       F         0.13E-01      0.0000213000        2.39
       33        PCG       F         0.12E-01      0.0000207689        2.46
       34        PCG       F         0.13E-01      0.0000157561        2.53
       35        PCG       F         0.14E-01      0.0000147949        2.60
       36        PCG       F         0.13E-01      0.0000125047        2.67
       37        PCG       F         0.13E-01      0.0000126034        2.75
       38        PCG       F         0.11E-01      0.0000089492        2.82
       39        PCG       F         0.13E-01      0.0000082983        2.89
       40        PCG       F         0.12E-01      0.0000070177        2.96
       41        PCG       F         0.16E-01      0.0000082088        3.03
       42        PCG       F         0.14E-01      0.0000071904        3.10
       43        PCG       F         0.14E-01      0.0000070980        3.17
       44        PCG       F         0.14E-01      0.0000052260        3.25
       45        PCG       F         0.15E-01      0.0000057182        3.32
       46        PCG       F         0.15E-01      0.0000064583        3.39
       47        PCG       F         0.12E-01      0.0000053955        3.46
       48        PCG       F         0.12E-01      0.0000047385        3.53
       49        PCG       F         0.13E-01      0.0000038802        3.60
       50        PCG       F         0.14E-01      0.0000040096        3.67
       51        PCG       T         0.15E-01      0.0000041079        3.80
       52        PCG       F         0.14E-01      0.0000039761        3.87
       53        PCG       F         0.13E-01      0.0000037750        3.94
       54        PCG       F         0.12E-01      0.0000038687        4.02
       55        PCG       F         0.12E-01      0.0000039257        4.09
       56        PCG       F         0.14E-01      0.0000038657        4.16
       57        PCG       F         0.16E-01      0.0000041678        4.23
       58        PCG       F         0.14E-01      0.0000042228        4.30
       59        PCG       F         0.13E-01      0.0000041623        4.37
       60        PCG       F         0.14E-01      0.0000043829        4.44
       61        PCG       F         0.13E-01      0.0000047274        4.51
       62        PCG       F         0.13E-01      0.0000050479        4.58
       63        PCG       F         0.12E-01      0.0000042355        4.66
       64        PCG       F         0.16E-01      0.0000045687        4.73
       65        PCG       F         0.13E-01      0.0000040567        4.80
       66        PCG       F         0.14E-01      0.0000042544        4.87
       67        PCG       F         0.13E-01      0.0000038766        4.94
       68        PCG       F         0.11E-01      0.0000034944        5.01
       69        PCG       F         0.13E-01      0.0000027275        5.08
       70        PCG       F         0.14E-01      0.0000024830        5.16
       71        PCG       F         0.14E-01      0.0000023954        5.23
       72        PCG       F         0.16E-01      0.0000024023        5.30
       73        PCG       F         0.16E-01      0.0000024500        5.37
       74        PCG       F         0.13E-01      0.0000025706        5.44
       75        PCG       F         0.13E-01      0.0000024719        5.51
       76        PCG       F         0.13E-01      0.0000025330        5.58
       77        PCG       F         0.13E-01      0.0000026605        5.66
       78        PCG       F         0.13E-01      0.0000024360        5.73
       79        PCG       F         0.15E-01      0.0000020865        5.80
       80        PCG       F         0.16E-01      0.0000025868        5.87
       81        PCG       F         0.12E-01      0.0000021897        5.94
       82        PCG       F         0.13E-01      0.0000022546        6.01
       83        PCG       F         0.13E-01      0.0000019871        6.08
       84        PCG       F         0.13E-01      0.0000018993        6.15
       85        PCG       F         0.13E-01      0.0000015006        6.22
       86        PCG       F         0.15E-01      0.0000013428        6.30
       87        PCG       F         0.17E-01      0.0000013223        6.37
       88        PCG       F         0.16E-01      0.0000013889        6.44
       89        PCG       F         0.15E-01      0.0000013287        6.51
       90        PCG       F         0.16E-01      0.0000012889        6.58
       91        PCG       F         0.14E-01      0.0000012945        6.65
       92        PCG       F         0.18E-01      0.0000014783        6.72
       93        PCG       F         0.15E-01      0.0000014299        6.79
       94        PCG       F         0.16E-01      0.0000017206        6.87
       95        PCG       F         0.14E-01      0.0000019888        6.94
       96        PCG       F         0.14E-01      0.0000023959        7.01
       97        PCG       F         0.15E-01      0.0000029000        7.08
       98        PCG       F         0.12E-01      0.0000026540        7.15
       99        PCG       F         0.14E-01      0.0000024398        7.22
      100        PCG       F         0.16E-01      0.0000027015        7.29
      101        PCG       T         0.17E-01      0.0000030648        7.42
      102        PCG       F         0.15E-01      0.0000028722        7.49
      103        PCG       F         0.15E-01      0.0000023731        7.56
      104        PCG       F         0.14E-01      0.0000019981        7.63
      105        PCG       F         0.15E-01      0.0000022441        7.71
      106        PCG       F         0.13E-01      0.0000021398        7.78
      107        PCG       F         0.14E-01      0.0000025530        7.85
      108        PCG       F         0.12E-01      0.0000025186        7.92
      109        PCG       F         0.13E-01      0.0000019618        7.99
      110        PCG       F         0.14E-01      0.0000016495        8.06
      111        PCG       F         0.14E-01      0.0000016421        8.13
      112        PCG       F         0.17E-01      0.0000019995        8.21
      113        PCG       F         0.15E-01      0.0000019332        8.28
      114        PCG       F         0.15E-01      0.0000017873        8.35
      115        PCG       F         0.14E-01      0.0000017000        8.42
      116        PCG       F         0.16E-01      0.0000019203        8.49
      117        PCG       F         0.17E-01      0.0000022649        8.56
      118        PCG       F         0.14E-01      0.0000021865        8.63
      119        PCG       F         0.12E-01      0.0000018236        8.70
      120        PCG       F         0.12E-01      0.0000016063        8.78
      121        PCG       F         0.13E-01      0.0000016609        8.85
      122        PCG       F         0.16E-01      0.0000016384        8.92
      123        PCG       F         0.14E-01      0.0000015156        8.99
      124        PCG       F         0.16E-01      0.0000014646        9.06
      125        PCG       F         0.14E-01      0.0000013240        9.13
      126        PCG       F         0.14E-01      0.0000012852        9.20
      127        PCG       F         0.16E-01      0.0000014673        9.28
      128        PCG       F         0.14E-01      0.0000018701        9.35
      129        PCG       F         0.12E-01      0.0000016353        9.42
      130        PCG       F         0.12E-01      0.0000013951        9.49
      131        PCG       F         0.14E-01      0.0000015522        9.56
      132        PCG       F         0.15E-01      0.0000018412        9.63
      133        PCG       F         0.16E-01      0.0000017864        9.71
      134        PCG       F         0.15E-01      0.0000016794        9.78
      135        PCG       F         0.13E-01      0.0000017149        9.85
      136        PCG       F         0.12E-01      0.0000017656        9.92
      137        PCG       F         0.15E-01      0.0000019799        9.99
      138        PCG       F         0.13E-01      0.0000020462       10.06
      139        PCG       F         0.13E-01      0.0000015845       10.13
      140        PCG       F         0.14E-01      0.0000015730       10.20
      141        PCG       F         0.12E-01      0.0000013556       10.28
      142        PCG       F         0.12E-01      0.0000015002       10.35
      143        PCG       F         0.12E-01      0.0000014259       10.42
      144        PCG       F         0.14E-01      0.0000011893       10.49
      145        PCG       F         0.14E-01      0.0000010241       10.56
      146        PCG       F         0.15E-01      0.0000010288       10.63
      147        PCG       F         0.14E-01      0.0000010736       10.70
      148        PCG       F         0.13E-01      0.0000010613       10.77
      149        PCG       F         0.14E-01      0.0000013075       10.84
      150        PCG       F         0.11E-01      0.0000009455       10.92
  The linear solver converged in  150 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   33 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021021682        0.17
        2        PCG       F         0.20E-01      0.0031634165        0.25
        3        PCG       F         0.18E-01      0.0041393923        0.32
        4        PCG       F         0.16E-01      0.0052718852        0.39
        5        PCG       F         0.11E-01      0.0032710997        0.46
        6        PCG       F         0.91E-02      0.0017109314        0.53
        7        PCG       F         0.10E-01      0.0012083747        0.60
        8        PCG       F         0.14E-01      0.0013265324        0.67
        9        PCG       F         0.16E-01      0.0016706828        0.74
       10        PCG       F         0.15E-01      0.0014672950        0.82
       11        PCG       F         0.12E-01      0.0011088532        0.89
       12        PCG       F         0.12E-01      0.0009256223        0.96
       13        PCG       F         0.12E-01      0.0008848882        1.03
       14        PCG       F         0.16E-01      0.0011367667        1.10
       15        PCG       F         0.13E-01      0.0010706139        1.17
       16        PCG       F         0.15E-01      0.0007837421        1.24
       17        PCG       F         0.10E-01      0.0004727451        1.32
       18        PCG       F         0.13E-01      0.0004690756        1.39
       19        PCG       F         0.11E-01      0.0004083191        1.46
       20        PCG       F         0.13E-01      0.0003875957        1.53
       21        PCG       F         0.13E-01      0.0002655407        1.60
       22        PCG       F         0.11E-01      0.0001710664        1.67
       23        PCG       F         0.13E-01      0.0001399326        1.74
       24        PCG       F         0.13E-01      0.0001197527        1.81
       25        PCG       F         0.12E-01      0.0001262867        1.88
       26        PCG       F         0.11E-01      0.0000843662        1.96
       27        PCG       F         0.11E-01      0.0000544705        2.03
       28        PCG       F         0.13E-01      0.0000393377        2.10
       29        PCG       F         0.14E-01      0.0000321091        2.17
       30        PCG       F         0.14E-01      0.0000335005        2.24
       31        PCG       F         0.13E-01      0.0000282763        2.31
       32        PCG       F         0.12E-01      0.0000195743        2.38
       33        PCG       F         0.13E-01      0.0000211805        2.45
       34        PCG       F         0.11E-01      0.0000157691        2.53
       35        PCG       F         0.13E-01      0.0000145035        2.60
       36        PCG       F         0.13E-01      0.0000116776        2.67
       37        PCG       F         0.14E-01      0.0000119391        2.74
       38        PCG       F         0.11E-01      0.0000094196        2.81
       39        PCG       F         0.12E-01      0.0000088513        2.88
       40        PCG       F         0.12E-01      0.0000073566        2.95
       41        PCG       F         0.17E-01      0.0000085308        3.03
       42        PCG       F         0.14E-01      0.0000077797        3.10
       43        PCG       F         0.15E-01      0.0000084520        3.17
       44        PCG       F         0.13E-01      0.0000064514        3.24
       45        PCG       F         0.14E-01      0.0000071453        3.31
       46        PCG       F         0.15E-01      0.0000082989        3.38
       47        PCG       F         0.12E-01      0.0000072469        3.45
       48        PCG       F         0.12E-01      0.0000067710        3.53
       49        PCG       F         0.13E-01      0.0000059420        3.60
       50        PCG       F         0.14E-01      0.0000064682        3.67
       51        PCG       T         0.15E-01      0.0000072332        3.80
       52        PCG       F         0.14E-01      0.0000073819        3.87
       53        PCG       F         0.14E-01      0.0000071910        3.94
       54        PCG       F         0.14E-01      0.0000076846        4.01
       55        PCG       F         0.14E-01      0.0000091277        4.08
       56        PCG       F         0.14E-01      0.0000099148        4.15
       57        PCG       F         0.15E-01      0.0000115644        4.22
       58        PCG       F         0.14E-01      0.0000121475        4.29
       59        PCG       F         0.14E-01      0.0000127345        4.37
       60        PCG       F         0.16E-01      0.0000146624        4.44
       61        PCG       F         0.16E-01      0.0000166697        4.51
       62        PCG       F         0.16E-01      0.0000203117        4.58
       63        PCG       F         0.12E-01      0.0000205376        4.65
       64        PCG       F         0.14E-01      0.0000241751        4.72
       65        PCG       F         0.13E-01      0.0000225905        4.79
       66        PCG       F         0.15E-01      0.0000245645        4.86
       67        PCG       F         0.15E-01      0.0000216503        4.94
       68        PCG       F         0.15E-01      0.0000224495        5.01
       69        PCG       F         0.14E-01      0.0000187617        5.08
       70        PCG       F         0.15E-01      0.0000194423        5.15
       71        PCG       F         0.14E-01      0.0000215921        5.22
       72        PCG       F         0.14E-01      0.0000208254        5.29
       73        PCG       F         0.15E-01      0.0000203525        5.36
       74        PCG       F         0.15E-01      0.0000228314        5.43
       75        PCG       F         0.13E-01      0.0000224021        5.51
       76        PCG       F         0.14E-01      0.0000220385        5.58
       77        PCG       F         0.16E-01      0.0000225988        5.65
       78        PCG       F         0.14E-01      0.0000259988        5.72
       79        PCG       F         0.11E-01      0.0000203715        5.79
       80        PCG       F         0.15E-01      0.0000224657        5.87
       81        PCG       F         0.13E-01      0.0000180479        5.94
       82        PCG       F         0.15E-01      0.0000190445        6.01
       83        PCG       F         0.13E-01      0.0000145407        6.08
       84        PCG       F         0.15E-01      0.0000121990        6.15
       85        PCG       F         0.15E-01      0.0000101984        6.23
       86        PCG       F         0.14E-01      0.0000101599        6.30
       87        PCG       F         0.13E-01      0.0000092332        6.37
       88        PCG       F         0.12E-01      0.0000087978        6.44
       89        PCG       F         0.12E-01      0.0000075468        6.51
       90        PCG       F         0.13E-01      0.0000063589        6.58
       91        PCG       F         0.13E-01      0.0000058882        6.65
       92        PCG       F         0.17E-01      0.0000060991        6.72
       93        PCG       F         0.14E-01      0.0000054866        6.79
       94        PCG       F         0.14E-01      0.0000063587        6.87
       95        PCG       F         0.12E-01      0.0000063067        6.94
       96        PCG       F         0.14E-01      0.0000067903        7.01
       97        PCG       F         0.16E-01      0.0000081749        7.08
       98        PCG       F         0.13E-01      0.0000071244        7.15
       99        PCG       F         0.15E-01      0.0000064250        7.22
      100        PCG       F         0.16E-01      0.0000069006        7.29
      101        PCG       T         0.18E-01      0.0000076508        7.42
      102        PCG       F         0.14E-01      0.0000066344        7.49
      103        PCG       F         0.15E-01      0.0000054278        7.56
      104        PCG       F         0.13E-01      0.0000044708        7.63
      105        PCG       F         0.14E-01      0.0000051878        7.71
      106        PCG       F         0.11E-01      0.0000044409        7.78
      107        PCG       F         0.13E-01      0.0000047254        7.85
      108        PCG       F         0.13E-01      0.0000042305        7.92
      109        PCG       F         0.14E-01      0.0000035147        7.99
      110        PCG       F         0.14E-01      0.0000029458        8.06
      111        PCG       F         0.13E-01      0.0000027554        8.13
      112        PCG       F         0.16E-01      0.0000032994        8.20
      113        PCG       F         0.15E-01      0.0000029510        8.28
      114        PCG       F         0.15E-01      0.0000029710        8.35
      115        PCG       F         0.12E-01      0.0000028328        8.42
      116        PCG       F         0.12E-01      0.0000031247        8.49
      117        PCG       F         0.14E-01      0.0000034047        8.56
      118        PCG       F         0.14E-01      0.0000030966        8.63
      119        PCG       F         0.15E-01      0.0000025112        8.70
      120        PCG       F         0.14E-01      0.0000021057        8.77
      121        PCG       F         0.15E-01      0.0000023095        8.85
      122        PCG       F         0.15E-01      0.0000024144        8.92
      123        PCG       F         0.12E-01      0.0000022894        8.99
      124        PCG       F         0.12E-01      0.0000022491        9.06
      125        PCG       F         0.12E-01      0.0000018256        9.13
      126        PCG       F         0.14E-01      0.0000016489        9.20
      127        PCG       F         0.15E-01      0.0000017703        9.27
      128        PCG       F         0.15E-01      0.0000020172        9.34
      129        PCG       F         0.14E-01      0.0000021210        9.42
      130        PCG       F         0.12E-01      0.0000019456        9.49
      131        PCG       F         0.13E-01      0.0000019058        9.56
      132        PCG       F         0.15E-01      0.0000022391        9.63
      133        PCG       F         0.17E-01      0.0000029087        9.70
      134        PCG       F         0.12E-01      0.0000025931        9.77
      135        PCG       F         0.13E-01      0.0000025259        9.84
      136        PCG       F         0.12E-01      0.0000027289        9.91
      137        PCG       F         0.14E-01      0.0000031187        9.98
      138        PCG       F         0.17E-01      0.0000031783       10.06
      139        PCG       F         0.17E-01      0.0000033659       10.13
      140        PCG       F         0.13E-01      0.0000030528       10.20
      141        PCG       F         0.15E-01      0.0000028005       10.27
      142        PCG       F         0.15E-01      0.0000030176       10.34
      143        PCG       F         0.15E-01      0.0000031962       10.41
      144        PCG       F         0.14E-01      0.0000032771       10.48
      145        PCG       F         0.11E-01      0.0000029075       10.55
      146        PCG       F         0.13E-01      0.0000028013       10.62
      147        PCG       F         0.15E-01      0.0000027026       10.70
      148        PCG       F         0.16E-01      0.0000028355       10.77
      149        PCG       F         0.16E-01      0.0000034470       10.84
      150        PCG       F         0.13E-01      0.0000027302       10.91
      151        PCG       T         0.15E-01      0.0000026789       11.04
      152        PCG       F         0.14E-01      0.0000022931       11.11
      153        PCG       F         0.15E-01      0.0000023026       11.18
      154        PCG       F         0.14E-01      0.0000023666       11.26
      155        PCG       F         0.14E-01      0.0000024193       11.33
      156        PCG       F         0.13E-01      0.0000024371       11.40
      157        PCG       F         0.12E-01      0.0000022713       11.47
      158        PCG       F         0.13E-01      0.0000020715       11.54
      159        PCG       F         0.14E-01      0.0000017191       11.61
      160        PCG       F         0.14E-01      0.0000015596       11.69
      161        PCG       F         0.15E-01      0.0000014894       11.76
      162        PCG       F         0.16E-01      0.0000015465       11.83
      163        PCG       F         0.15E-01      0.0000015052       11.90
      164        PCG       F         0.13E-01      0.0000013050       11.98
      165        PCG       F         0.15E-01      0.0000011228       12.05
      166        PCG       F         0.18E-01      0.0000015058       12.12
      167        PCG       F         0.13E-01      0.0000016715       12.19
      168        PCG       F         0.11E-01      0.0000015443       12.26
      169        PCG       F         0.14E-01      0.0000013615       12.33
      170        PCG       F         0.12E-01      0.0000011831       12.40
      171        PCG       F         0.13E-01      0.0000012274       12.47
      172        PCG       F         0.16E-01      0.0000012294       12.54
      173        PCG       F         0.16E-01      0.0000013684       12.62
      174        PCG       F         0.13E-01      0.0000012850       12.69
      175        PCG       F         0.13E-01      0.0000012870       12.76
      176        PCG       F         0.12E-01      0.0000011502       12.83
      177        PCG       F         0.16E-01      0.0000011995       12.90
      178        PCG       F         0.13E-01      0.0000011136       12.97
      179        PCG       F         0.15E-01      0.0000012882       13.04
      180        PCG       F         0.13E-01      0.0000009325       13.11
  The linear solver converged in  180 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   34 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021028247        0.17
        2        PCG       F         0.20E-01      0.0031674318        0.24
        3        PCG       F         0.18E-01      0.0041417055        0.31
        4        PCG       F         0.16E-01      0.0052414218        0.38
        5        PCG       F         0.11E-01      0.0032221647        0.45
        6        PCG       F         0.92E-02      0.0017091651        0.53
        7        PCG       F         0.10E-01      0.0012208939        0.60
        8        PCG       F         0.14E-01      0.0013319478        0.67
        9        PCG       F         0.16E-01      0.0016734457        0.74
       10        PCG       F         0.15E-01      0.0014720546        0.81
       11        PCG       F         0.11E-01      0.0011213012        0.88
       12        PCG       F         0.12E-01      0.0009295031        0.95
       13        PCG       F         0.12E-01      0.0008772119        1.02
       14        PCG       F         0.17E-01      0.0011293793        1.09
       15        PCG       F         0.13E-01      0.0010661670        1.17
       16        PCG       F         0.15E-01      0.0007591746        1.24
       17        PCG       F         0.11E-01      0.0004477025        1.31
       18        PCG       F         0.15E-01      0.0004060216        1.38
       19        PCG       F         0.13E-01      0.0003892830        1.45
       20        PCG       F         0.13E-01      0.0004083231        1.52
       21        PCG       F         0.11E-01      0.0002654851        1.59
       22        PCG       F         0.98E-02      0.0001748322        1.66
       23        PCG       F         0.12E-01      0.0001357706        1.73
       24        PCG       F         0.13E-01      0.0001081348        1.81
       25        PCG       F         0.14E-01      0.0001146925        1.88
       26        PCG       F         0.12E-01      0.0000709272        1.95
       27        PCG       F         0.11E-01      0.0000525096        2.02
       28        PCG       F         0.12E-01      0.0000365631        2.09
       29        PCG       F         0.13E-01      0.0000301160        2.16
       30        PCG       F         0.14E-01      0.0000321003        2.23
       31        PCG       F         0.11E-01      0.0000261356        2.31
       32        PCG       F         0.11E-01      0.0000163536        2.38
       33        PCG       F         0.14E-01      0.0000165415        2.45
       34        PCG       F         0.12E-01      0.0000120614        2.52
       35        PCG       F         0.14E-01      0.0000110106        2.59
       36        PCG       F         0.13E-01      0.0000086625        2.66
       37        PCG       F         0.15E-01      0.0000071966        2.73
       38        PCG       F         0.12E-01      0.0000055973        2.80
       39        PCG       F         0.14E-01      0.0000042686        2.88
       40        PCG       F         0.15E-01      0.0000046425        2.95
       41        PCG       F         0.15E-01      0.0000042525        3.02
       42        PCG       F         0.13E-01      0.0000037751        3.09
       43        PCG       F         0.15E-01      0.0000030393        3.16
       44        PCG       F         0.12E-01      0.0000024316        3.23
       45        PCG       F         0.15E-01      0.0000027228        3.30
       46        PCG       F         0.13E-01      0.0000024286        3.37
       47        PCG       F         0.11E-01      0.0000018582        3.44
       48        PCG       F         0.13E-01      0.0000014904        3.52
       49        PCG       F         0.12E-01      0.0000012371        3.59
       50        PCG       F         0.14E-01      0.0000012133        3.66
       51        PCG       T         0.13E-01      0.0000010902        3.79
       52        PCG       F         0.13E-01      0.0000009505        3.86
  The linear solver converged in   52 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   35 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0021540810        0.17
        2        PCG       F         0.20E-01      0.0032418151        0.24
        3        PCG       F         0.18E-01      0.0042437713        0.31
        4        PCG       F         0.16E-01      0.0054089599        0.38
        5        PCG       F         0.11E-01      0.0033537510        0.45
        6        PCG       F         0.91E-02      0.0017517095        0.53
        7        PCG       F         0.10E-01      0.0012389568        0.60
        8        PCG       F         0.14E-01      0.0013613863        0.67
        9        PCG       F         0.16E-01      0.0017159087        0.74
       10        PCG       F         0.15E-01      0.0015129679        0.81
       11        PCG       F         0.11E-01      0.0011431597        0.88
       12        PCG       F         0.12E-01      0.0009518565        0.95
       13        PCG       F         0.12E-01      0.0009025392        1.02
       14        PCG       F         0.16E-01      0.0011643939        1.10
       15        PCG       F         0.13E-01      0.0010965113        1.17
       16        PCG       F         0.15E-01      0.0008077136        1.24
       17        PCG       F         0.10E-01      0.0004879531        1.31
       18        PCG       F         0.13E-01      0.0004837092        1.38
       19        PCG       F         0.11E-01      0.0004164650        1.45
       20        PCG       F         0.13E-01      0.0003990179        1.52
       21        PCG       F         0.13E-01      0.0002786737        1.59
       22        PCG       F         0.11E-01      0.0001799527        1.67
       23        PCG       F         0.13E-01      0.0001483746        1.74
       24        PCG       F         0.12E-01      0.0001243597        1.81
       25        PCG       F         0.12E-01      0.0001237047        1.88
       26        PCG       F         0.12E-01      0.0000890865        1.95
       27        PCG       F         0.10E-01      0.0000605370        2.02
       28        PCG       F         0.12E-01      0.0000464243        2.09
       29        PCG       F         0.12E-01      0.0000363552        2.16
       30        PCG       F         0.13E-01      0.0000335778        2.23
       31        PCG       F         0.15E-01      0.0000284473        2.31
       32        PCG       F         0.13E-01      0.0000212527        2.38
       33        PCG       F         0.12E-01      0.0000225477        2.45
       34        PCG       F         0.12E-01      0.0000174979        2.52
       35        PCG       F         0.12E-01      0.0000159023        2.59
       36        PCG       F         0.13E-01      0.0000130331        2.66
       37        PCG       F         0.14E-01      0.0000129836        2.73
       38        PCG       F         0.12E-01      0.0000097563        2.80
       39        PCG       F         0.13E-01      0.0000099859        2.87
       40        PCG       F         0.11E-01      0.0000088610        2.95
       41        PCG       F         0.14E-01      0.0000106351        3.02
       42        PCG       F         0.13E-01      0.0000091626        3.09
       43        PCG       F         0.14E-01      0.0000092057        3.16
       44        PCG       F         0.15E-01      0.0000076516        3.23
       45        PCG       F         0.14E-01      0.0000082861        3.30
       46        PCG       F         0.14E-01      0.0000100698        3.37
       47        PCG       F         0.12E-01      0.0000088060        3.44
       48        PCG       F         0.12E-01      0.0000077111        3.51
       49        PCG       F         0.14E-01      0.0000071487        3.59
       50        PCG       F         0.14E-01      0.0000076197        3.66
       51        PCG       T         0.16E-01      0.0000087114        3.79
       52        PCG       F         0.14E-01      0.0000091455        3.86
       53        PCG       F         0.13E-01      0.0000094058        3.93
       54        PCG       F         0.12E-01      0.0000097157        4.00
       55        PCG       F         0.14E-01      0.0000108668        4.07
       56        PCG       F         0.15E-01      0.0000118798        4.14
       57        PCG       F         0.16E-01      0.0000140358        4.21
       58        PCG       F         0.14E-01      0.0000146007        4.28
       59        PCG       F         0.15E-01      0.0000154542        4.36
       60        PCG       F         0.16E-01      0.0000181415        4.43
       61        PCG       F         0.15E-01      0.0000209332        4.50
       62        PCG       F         0.14E-01      0.0000247080        4.57
       63        PCG       F         0.13E-01      0.0000222936        4.64
       64        PCG       F         0.16E-01      0.0000270184        4.71
       65        PCG       F         0.13E-01      0.0000259837        4.78
       66        PCG       F         0.14E-01      0.0000283006        4.85
       67        PCG       F         0.14E-01      0.0000259701        4.92
       68        PCG       F         0.13E-01      0.0000242396        5.00
       69        PCG       F         0.15E-01      0.0000211219        5.07
       70        PCG       F         0.14E-01      0.0000212270        5.14
       71        PCG       F         0.15E-01      0.0000216108        5.21
       72        PCG       F         0.16E-01      0.0000220211        5.28
       73        PCG       F         0.16E-01      0.0000233449        5.35
       74        PCG       F         0.13E-01      0.0000251734        5.42
       75        PCG       F         0.13E-01      0.0000245206        5.50
       76        PCG       F         0.14E-01      0.0000247411        5.57
       77        PCG       F         0.14E-01      0.0000266460        5.64
       78        PCG       F         0.13E-01      0.0000246532        5.71
       79        PCG       F         0.15E-01      0.0000203239        5.78
       80        PCG       F         0.18E-01      0.0000242270        5.85
       81        PCG       F         0.14E-01      0.0000197832        5.92
       82        PCG       F         0.15E-01      0.0000210965        5.99
       83        PCG       F         0.13E-01      0.0000163810        6.07
       84        PCG       F         0.15E-01      0.0000141001        6.14
       85        PCG       F         0.15E-01      0.0000120567        6.21
       86        PCG       F         0.15E-01      0.0000123282        6.28
       87        PCG       F         0.12E-01      0.0000115809        6.35
       88        PCG       F         0.12E-01      0.0000110568        6.42
       89        PCG       F         0.12E-01      0.0000096198        6.49
       90        PCG       F         0.14E-01      0.0000084604        6.56
       91        PCG       F         0.14E-01      0.0000083290        6.64
       92        PCG       F         0.17E-01      0.0000086636        6.71
       93        PCG       F         0.14E-01      0.0000080639        6.78
       94        PCG       F         0.14E-01      0.0000096839        6.85
       95        PCG       F         0.11E-01      0.0000095780        6.93
       96        PCG       F         0.14E-01      0.0000101798        7.00
       97        PCG       F         0.17E-01      0.0000119725        7.07
       98        PCG       F         0.13E-01      0.0000109938        7.14
       99        PCG       F         0.14E-01      0.0000099385        7.22
      100        PCG       F         0.15E-01      0.0000105608        7.29
      101        PCG       T         0.17E-01      0.0000112058        7.42
      102        PCG       F         0.14E-01      0.0000094214        7.49
      103        PCG       F         0.15E-01      0.0000073087        7.56
      104        PCG       F         0.14E-01      0.0000058700        7.63
      105        PCG       F         0.16E-01      0.0000066451        7.70
      106        PCG       F         0.12E-01      0.0000061747        7.77
      107        PCG       F         0.13E-01      0.0000066516        7.84
      108        PCG       F         0.12E-01      0.0000059393        7.91
      109        PCG       F         0.13E-01      0.0000045585        7.98
      110        PCG       F         0.14E-01      0.0000036615        8.06
      111        PCG       F         0.14E-01      0.0000035921        8.13
      112        PCG       F         0.17E-01      0.0000043586        8.20
      113        PCG       F         0.13E-01      0.0000039354        8.27
      114        PCG       F         0.14E-01      0.0000038712        8.34
      115        PCG       F         0.11E-01      0.0000035230        8.41
      116        PCG       F         0.13E-01      0.0000036951        8.48
      117        PCG       F         0.15E-01      0.0000041344        8.55
      118        PCG       F         0.14E-01      0.0000037790        8.63
      119        PCG       F         0.14E-01      0.0000029682        8.70
      120        PCG       F         0.13E-01      0.0000024761        8.77
      121        PCG       F         0.15E-01      0.0000027147        8.84
      122        PCG       F         0.16E-01      0.0000027715        8.92
      123        PCG       F         0.12E-01      0.0000026433        8.99
      124        PCG       F         0.13E-01      0.0000025791        9.06
      125        PCG       F         0.11E-01      0.0000021440        9.13
      126        PCG       F         0.14E-01      0.0000019113        9.20
      127        PCG       F         0.15E-01      0.0000021410        9.27
      128        PCG       F         0.14E-01      0.0000025404        9.34
      129        PCG       F         0.13E-01      0.0000026562        9.41
      130        PCG       F         0.11E-01      0.0000021863        9.48
      131        PCG       F         0.14E-01      0.0000021202        9.56
      132        PCG       F         0.17E-01      0.0000025547        9.63
      133        PCG       F         0.19E-01      0.0000031640        9.70
      134        PCG       F         0.13E-01      0.0000033172        9.77
      135        PCG       F         0.11E-01      0.0000028282        9.84
      136        PCG       F         0.14E-01      0.0000029076        9.91
      137        PCG       F         0.16E-01      0.0000039361        9.98
      138        PCG       F         0.14E-01      0.0000037331       10.05
      139        PCG       F         0.16E-01      0.0000035359       10.13
      140        PCG       F         0.14E-01      0.0000033453       10.20
      141        PCG       F         0.15E-01      0.0000029748       10.27
      142        PCG       F         0.15E-01      0.0000034270       10.34
      143        PCG       F         0.13E-01      0.0000036455       10.41
      144        PCG       F         0.13E-01      0.0000034249       10.48
      145        PCG       F         0.12E-01      0.0000028973       10.55
      146        PCG       F         0.14E-01      0.0000028770       10.62
      147        PCG       F         0.15E-01      0.0000028086       10.70
      148        PCG       F         0.16E-01      0.0000029546       10.77
      149        PCG       F         0.17E-01      0.0000036318       10.84
      150        PCG       F         0.13E-01      0.0000028916       10.91
      151        PCG       T         0.15E-01      0.0000028154       11.04
      152        PCG       F         0.13E-01      0.0000025791       11.11
      153        PCG       F         0.13E-01      0.0000027256       11.18
      154        PCG       F         0.12E-01      0.0000026027       11.25
      155        PCG       F         0.15E-01      0.0000024904       11.32
      156        PCG       F         0.15E-01      0.0000023619       11.39
      157        PCG       F         0.15E-01      0.0000022149       11.47
      158        PCG       F         0.15E-01      0.0000022902       11.54
      159        PCG       F         0.14E-01      0.0000020135       11.61
      160        PCG       F         0.14E-01      0.0000018492       11.68
      161        PCG       F         0.15E-01      0.0000017136       11.75
      162        PCG       F         0.17E-01      0.0000017130       11.82
      163        PCG       F         0.16E-01      0.0000017678       11.89
      164        PCG       F         0.14E-01      0.0000017103       11.96
      165        PCG       F         0.13E-01      0.0000014773       12.03
      166        PCG       F         0.18E-01      0.0000018116       12.11
      167        PCG       F         0.15E-01      0.0000019137       12.18
      168        PCG       F         0.13E-01      0.0000020828       12.25
      169        PCG       F         0.12E-01      0.0000017587       12.32
      170        PCG       F         0.12E-01      0.0000015138       12.39
      171        PCG       F         0.14E-01      0.0000016791       12.46
      172        PCG       F         0.14E-01      0.0000016743       12.53
      173        PCG       F         0.14E-01      0.0000018160       12.60
      174        PCG       F         0.12E-01      0.0000016313       12.68
      175        PCG       F         0.13E-01      0.0000016324       12.75
      176        PCG       F         0.12E-01      0.0000014285       12.82
      177        PCG       F         0.16E-01      0.0000015001       12.89
      178        PCG       F         0.13E-01      0.0000013116       12.96
      179        PCG       F         0.16E-01      0.0000015150       13.03
      180        PCG       F         0.13E-01      0.0000011065       13.10
      181        PCG       F         0.15E-01      0.0000010778       13.17
      182        PCG       F         0.14E-01      0.0000011104       13.24
      183        PCG       F         0.14E-01      0.0000012653       13.32
      184        PCG       F         0.14E-01      0.0000012579       13.39
      185        PCG       F         0.12E-01      0.0000008890       13.46
  The linear solver converged in  185 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   36 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0057811834        0.17
        2        PCG       F         0.20E-01      0.0087099971        0.24
        3        PCG       F         0.18E-01      0.0113882696        0.31
        4        PCG       F         0.16E-01      0.0144079605        0.38
        5        PCG       F         0.11E-01      0.0088579819        0.46
        6        PCG       F         0.92E-02      0.0046994773        0.53
        7        PCG       F         0.10E-01      0.0033590283        0.60
        8        PCG       F         0.14E-01      0.0036632887        0.67
        9        PCG       F         0.16E-01      0.0045938248        0.74
       10        PCG       F         0.15E-01      0.0040263234        0.81
       11        PCG       F         0.11E-01      0.0030641230        0.89
       12        PCG       F         0.12E-01      0.0025516609        0.96
       13        PCG       F         0.12E-01      0.0024267945        1.03
       14        PCG       F         0.16E-01      0.0031150020        1.10
       15        PCG       F         0.13E-01      0.0029314322        1.17
       16        PCG       F         0.15E-01      0.0020900752        1.24
       17        PCG       F         0.11E-01      0.0012318172        1.31
       18        PCG       F         0.15E-01      0.0011253500        1.38
       19        PCG       F         0.13E-01      0.0010838222        1.45
       20        PCG       F         0.13E-01      0.0011245145        1.53
       21        PCG       F         0.11E-01      0.0007190902        1.60
       22        PCG       F         0.10E-01      0.0004706410        1.67
       23        PCG       F         0.13E-01      0.0003696992        1.74
       24        PCG       F         0.13E-01      0.0002998324        1.81
       25        PCG       F         0.14E-01      0.0003326783        1.88
       26        PCG       F         0.11E-01      0.0002180260        1.95
       27        PCG       F         0.98E-02      0.0001457342        2.02
       28        PCG       F         0.13E-01      0.0001004250        2.10
       29        PCG       F         0.13E-01      0.0000806081        2.17
       30        PCG       F         0.15E-01      0.0000828270        2.24
       31        PCG       F         0.13E-01      0.0000675968        2.31
       32        PCG       F         0.12E-01      0.0000430241        2.38
       33        PCG       F         0.15E-01      0.0000440351        2.45
       34        PCG       F         0.12E-01      0.0000330585        2.52
       35        PCG       F         0.14E-01      0.0000302515        2.60
       36        PCG       F         0.12E-01      0.0000239278        2.67
       37        PCG       F         0.14E-01      0.0000207741        2.74
       38        PCG       F         0.11E-01      0.0000158424        2.81
       39        PCG       F         0.12E-01      0.0000130695        2.89
       40        PCG       F         0.12E-01      0.0000119124        2.96
       41        PCG       F         0.15E-01      0.0000114367        3.03
       42        PCG       F         0.13E-01      0.0000093285        3.10
       43        PCG       F         0.15E-01      0.0000087644        3.17
       44        PCG       F         0.12E-01      0.0000059428        3.24
       45        PCG       F         0.15E-01      0.0000060824        3.31
       46        PCG       F         0.15E-01      0.0000056014        3.38
       47        PCG       F         0.13E-01      0.0000041242        3.46
       48        PCG       F         0.14E-01      0.0000034318        3.53
       49        PCG       F         0.12E-01      0.0000027408        3.60
       50        PCG       F         0.13E-01      0.0000025995        3.67
       51        PCG       T         0.13E-01      0.0000023196        3.80
       52        PCG       F         0.12E-01      0.0000020069        3.87
       53        PCG       F         0.11E-01      0.0000015459        3.94
       54        PCG       F         0.12E-01      0.0000012982        4.01
       55        PCG       F         0.14E-01      0.0000012043        4.08
       56        PCG       F         0.14E-01      0.0000012119        4.15
       57        PCG       F         0.13E-01      0.0000010984        4.23
       58        PCG       F         0.13E-01      0.0000009812        4.30
  The linear solver converged in   58 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   37 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0057065385        0.17
        2        PCG       F         0.20E-01      0.0085854394        0.24
        3        PCG       F         0.18E-01      0.0112280991        0.31
        4        PCG       F         0.16E-01      0.0142915916        0.38
        5        PCG       F         0.11E-01      0.0088315080        0.45
        6        PCG       F         0.91E-02      0.0046313474        0.52
        7        PCG       F         0.10E-01      0.0032897319        0.60
        8        PCG       F         0.14E-01      0.0036096509        0.67
        9        PCG       F         0.16E-01      0.0045418890        0.74
       10        PCG       F         0.15E-01      0.0039933576        0.81
       11        PCG       F         0.12E-01      0.0030131549        0.88
       12        PCG       F         0.12E-01      0.0025133873        0.96
       13        PCG       F         0.12E-01      0.0023979103        1.04
       14        PCG       F         0.16E-01      0.0030840157        1.11
       15        PCG       F         0.13E-01      0.0029044547        1.18
       16        PCG       F         0.15E-01      0.0021276873        1.25
       17        PCG       F         0.10E-01      0.0012870197        1.32
       18        PCG       F         0.13E-01      0.0012838519        1.39
       19        PCG       F         0.11E-01      0.0011076514        1.46
       20        PCG       F         0.13E-01      0.0010507578        1.53
       21        PCG       F         0.13E-01      0.0007236727        1.60
       22        PCG       F         0.11E-01      0.0004636618        1.68
       23        PCG       F         0.13E-01      0.0003741117        1.75
       24        PCG       F         0.13E-01      0.0003070774        1.82
       25        PCG       F         0.13E-01      0.0003346724        1.89
       26        PCG       F         0.11E-01      0.0002247052        1.96
       27        PCG       F         0.10E-01      0.0001547270        2.03
       28        PCG       F         0.12E-01      0.0001125322        2.10
       29        PCG       F         0.12E-01      0.0000937633        2.17
       30        PCG       F         0.13E-01      0.0000923591        2.25
       31        PCG       F         0.13E-01      0.0000743685        2.32
       32        PCG       F         0.13E-01      0.0000506878        2.39
       33        PCG       F         0.14E-01      0.0000538859        2.46
       34        PCG       F         0.12E-01      0.0000421422        2.53
       35        PCG       F         0.13E-01      0.0000412156        2.60
       36        PCG       F         0.12E-01      0.0000335892        2.67
       37        PCG       F         0.13E-01      0.0000326898        2.74
       38        PCG       F         0.11E-01      0.0000233516        2.82
       39        PCG       F         0.14E-01      0.0000223335        2.89
       40        PCG       F         0.12E-01      0.0000206327        2.96
       41        PCG       F         0.15E-01      0.0000255566        3.03
       42        PCG       F         0.11E-01      0.0000225732        3.10
       43        PCG       F         0.13E-01      0.0000214223        3.17
       44        PCG       F         0.14E-01      0.0000166355        3.24
       45        PCG       F         0.14E-01      0.0000173222        3.31
       46        PCG       F         0.17E-01      0.0000202595        3.39
       47        PCG       F         0.14E-01      0.0000176088        3.46
       48        PCG       F         0.13E-01      0.0000170868        3.53
       49        PCG       F         0.13E-01      0.0000151415        3.60
       50        PCG       F         0.13E-01      0.0000166220        3.67
       51        PCG       T         0.14E-01      0.0000184708        3.80
       52        PCG       F         0.13E-01      0.0000183747        3.87
       53        PCG       F         0.13E-01      0.0000173430        3.94
       54        PCG       F         0.14E-01      0.0000177739        4.01
       55        PCG       F         0.15E-01      0.0000208814        4.08
       56        PCG       F         0.15E-01      0.0000231345        4.16
       57        PCG       F         0.15E-01      0.0000276580        4.23
       58        PCG       F         0.13E-01      0.0000291785        4.30
       59        PCG       F         0.13E-01      0.0000294878        4.37
       60        PCG       F         0.15E-01      0.0000333206        4.44
       61        PCG       F         0.15E-01      0.0000374910        4.51
       62        PCG       F         0.16E-01      0.0000440651        4.59
       63        PCG       F         0.14E-01      0.0000410201        4.66
       64        PCG       F         0.17E-01      0.0000493269        4.73
       65        PCG       F         0.14E-01      0.0000496526        4.80
       66        PCG       F         0.14E-01      0.0000567437        4.87
       67        PCG       F         0.13E-01      0.0000508894        4.94
       68        PCG       F         0.12E-01      0.0000477108        5.01
       69        PCG       F         0.14E-01      0.0000409001        5.08
       70        PCG       F         0.15E-01      0.0000414913        5.16
       71        PCG       F         0.15E-01      0.0000429801        5.23
       72        PCG       F         0.16E-01      0.0000433495        5.30
       73        PCG       F         0.16E-01      0.0000441914        5.37
       74        PCG       F         0.15E-01      0.0000487336        5.44
       75        PCG       F         0.14E-01      0.0000477943        5.51
       76        PCG       F         0.15E-01      0.0000477161        5.58
       77        PCG       F         0.17E-01      0.0000479381        5.66
       78        PCG       F         0.16E-01      0.0000554532        5.73
       79        PCG       F         0.11E-01      0.0000509183        5.80
       80        PCG       F         0.14E-01      0.0000542466        5.87
       81        PCG       F         0.13E-01      0.0000426331        5.94
       82        PCG       F         0.15E-01      0.0000457723        6.01
       83        PCG       F         0.12E-01      0.0000371160        6.08
       84        PCG       F         0.15E-01      0.0000317923        6.15
       85        PCG       F         0.15E-01      0.0000277661        6.23
       86        PCG       F         0.14E-01      0.0000293292        6.30
       87        PCG       F         0.11E-01      0.0000261185        6.37
       88        PCG       F         0.13E-01      0.0000238962        6.44
       89        PCG       F         0.13E-01      0.0000214517        6.51
       90        PCG       F         0.15E-01      0.0000192475        6.58
       91        PCG       F         0.14E-01      0.0000189111        6.65
       92        PCG       F         0.17E-01      0.0000193644        6.72
       93        PCG       F         0.14E-01      0.0000176154        6.80
       94        PCG       F         0.16E-01      0.0000209447        6.87
       95        PCG       F         0.12E-01      0.0000237462        6.94
       96        PCG       F         0.12E-01      0.0000245076        7.01
       97        PCG       F         0.16E-01      0.0000273163        7.08
       98        PCG       F         0.13E-01      0.0000258994        7.15
       99        PCG       F         0.13E-01      0.0000233087        7.22
      100        PCG       F         0.15E-01      0.0000244590        7.29
      101        PCG       T         0.18E-01      0.0000254979        7.42
      102        PCG       F         0.14E-01      0.0000222929        7.49
      103        PCG       F         0.14E-01      0.0000172414        7.57
      104        PCG       F         0.13E-01      0.0000136723        7.64
      105        PCG       F         0.17E-01      0.0000147896        7.71
      106        PCG       F         0.13E-01      0.0000139624        7.78
      107        PCG       F         0.14E-01      0.0000150253        7.85
      108        PCG       F         0.12E-01      0.0000145976        7.92
      109        PCG       F         0.11E-01      0.0000108220        7.99
      110        PCG       F         0.13E-01      0.0000084059        8.06
      111        PCG       F         0.14E-01      0.0000082830        8.13
      112        PCG       F         0.17E-01      0.0000098755        8.21
      113        PCG       F         0.13E-01      0.0000087797        8.28
      114        PCG       F         0.15E-01      0.0000076948        8.35
      115        PCG       F         0.14E-01      0.0000071985        8.42
      116        PCG       F         0.16E-01      0.0000085430        8.49
      117        PCG       F         0.16E-01      0.0000087915        8.56
      118        PCG       F         0.14E-01      0.0000085071        8.63
      119        PCG       F         0.11E-01      0.0000069450        8.70
      120        PCG       F         0.11E-01      0.0000058607        8.77
      121        PCG       F         0.13E-01      0.0000063248        8.85
      122        PCG       F         0.14E-01      0.0000058459        8.92
      123        PCG       F         0.13E-01      0.0000054162        8.99
      124        PCG       F         0.15E-01      0.0000048667        9.06
      125        PCG       F         0.13E-01      0.0000049250        9.13
      126        PCG       F         0.11E-01      0.0000043855        9.20
      127        PCG       F         0.14E-01      0.0000044548        9.27
      128        PCG       F         0.15E-01      0.0000051206        9.34
      129        PCG       F         0.14E-01      0.0000049248        9.41
      130        PCG       F         0.12E-01      0.0000047180        9.49
      131        PCG       F         0.12E-01      0.0000049916        9.56
      132        PCG       F         0.14E-01      0.0000055758        9.63
      133        PCG       F         0.18E-01      0.0000060150        9.70
      134        PCG       F         0.15E-01      0.0000057973        9.77
      135        PCG       F         0.13E-01      0.0000056462        9.84
      136        PCG       F         0.14E-01      0.0000059344        9.91
      137        PCG       F         0.19E-01      0.0000075141        9.98
      138        PCG       F         0.15E-01      0.0000085795       10.05
      139        PCG       F         0.13E-01      0.0000072692       10.13
      140        PCG       F         0.13E-01      0.0000075259       10.20
      141        PCG       F         0.12E-01      0.0000062622       10.27
      142        PCG       F         0.15E-01      0.0000068237       10.34
      143        PCG       F         0.15E-01      0.0000071657       10.41
      144        PCG       F         0.14E-01      0.0000065620       10.48
      145        PCG       F         0.13E-01      0.0000061699       10.55
      146        PCG       F         0.12E-01      0.0000066794       10.62
      147        PCG       F         0.13E-01      0.0000060939       10.69
      148        PCG       F         0.16E-01      0.0000061313       10.77
      149        PCG       F         0.18E-01      0.0000075571       10.84
      150        PCG       F         0.13E-01      0.0000061204       10.91
      151        PCG       T         0.15E-01      0.0000056593       11.04
      152        PCG       F         0.14E-01      0.0000049528       11.11
      153        PCG       F         0.16E-01      0.0000050897       11.18
      154        PCG       F         0.16E-01      0.0000058166       11.25
      155        PCG       F         0.13E-01      0.0000060070       11.34
      156        PCG       F         0.12E-01      0.0000054558       11.42
      157        PCG       F         0.13E-01      0.0000049171       11.50
      158        PCG       F         0.14E-01      0.0000050591       11.58
      159        PCG       F         0.13E-01      0.0000043714       11.66
      160        PCG       F         0.14E-01      0.0000041200       11.74
      161        PCG       F         0.14E-01      0.0000038595       11.81
      162        PCG       F         0.16E-01      0.0000037108       11.88
      163        PCG       F         0.17E-01      0.0000036647       11.95
      164        PCG       F         0.15E-01      0.0000037431       12.03
      165        PCG       F         0.13E-01      0.0000035246       12.10
      166        PCG       F         0.17E-01      0.0000040570       12.17
      167        PCG       F         0.16E-01      0.0000040150       12.24
      168        PCG       F         0.14E-01      0.0000044483       12.31
      169        PCG       F         0.12E-01      0.0000037450       12.38
      170        PCG       F         0.13E-01      0.0000034342       12.45
      171        PCG       F         0.14E-01      0.0000039965       12.52
      172        PCG       F         0.13E-01      0.0000038358       12.60
      173        PCG       F         0.15E-01      0.0000039783       12.67
      174        PCG       F         0.13E-01      0.0000036270       12.74
      175        PCG       F         0.14E-01      0.0000034691       12.81
      176        PCG       F         0.12E-01      0.0000036440       12.88
      177        PCG       F         0.14E-01      0.0000035018       12.95
      178        PCG       F         0.12E-01      0.0000031512       13.02
      179        PCG       F         0.15E-01      0.0000036716       13.09
      180        PCG       F         0.12E-01      0.0000026513       13.17
      181        PCG       F         0.14E-01      0.0000025680       13.24
      182        PCG       F         0.13E-01      0.0000025456       13.31
      183        PCG       F         0.15E-01      0.0000027514       13.38
      184        PCG       F         0.16E-01      0.0000027395       13.45
      185        PCG       F         0.13E-01      0.0000019221       13.52
      186        PCG       F         0.14E-01      0.0000016814       13.59
      187        PCG       F         0.17E-01      0.0000018247       13.66
      188        PCG       F         0.16E-01      0.0000025535       13.74
      189        PCG       F         0.13E-01      0.0000024894       13.81
      190        PCG       F         0.12E-01      0.0000022657       13.88
      191        PCG       F         0.11E-01      0.0000016403       13.95
      192        PCG       F         0.14E-01      0.0000015546       14.02
      193        PCG       F         0.14E-01      0.0000015308       14.09
      194        PCG       F         0.15E-01      0.0000015055       14.16
      195        PCG       F         0.16E-01      0.0000013912       14.23
      196        PCG       F         0.11E-01      0.0000011224       14.31
      197        PCG       F         0.11E-01      0.0000008577       14.38
  The linear solver converged in  197 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   38 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0059840591        0.17
        2        PCG       F         0.20E-01      0.0090174355        0.24
        3        PCG       F         0.18E-01      0.0117978930        0.31
        4        PCG       F         0.16E-01      0.0149200934        0.38
        5        PCG       F         0.11E-01      0.0091616180        0.46
        6        PCG       F         0.92E-02      0.0048617441        0.53
        7        PCG       F         0.10E-01      0.0034782925        0.60
        8        PCG       F         0.14E-01      0.0037941295        0.67
        9        PCG       F         0.16E-01      0.0047611493        0.74
       10        PCG       F         0.15E-01      0.0041868454        0.81
       11        PCG       F         0.11E-01      0.0031893848        0.88
       12        PCG       F         0.12E-01      0.0026480706        0.95
       13        PCG       F         0.12E-01      0.0024985362        1.02
       14        PCG       F         0.17E-01      0.0032196107        1.10
       15        PCG       F         0.13E-01      0.0030271022        1.17
       16        PCG       F         0.15E-01      0.0021589410        1.24
       17        PCG       F         0.11E-01      0.0012729680        1.31
       18        PCG       F         0.15E-01      0.0011583460        1.38
       19        PCG       F         0.13E-01      0.0011086875        1.45
       20        PCG       F         0.13E-01      0.0011516617        1.53
       21        PCG       F         0.11E-01      0.0007389837        1.60
       22        PCG       F         0.10E-01      0.0004913755        1.67
       23        PCG       F         0.13E-01      0.0003833692        1.75
       24        PCG       F         0.13E-01      0.0003088263        1.82
       25        PCG       F         0.14E-01      0.0003409081        1.89
       26        PCG       F         0.11E-01      0.0002223573        1.96
       27        PCG       F         0.99E-02      0.0001522327        2.03
       28        PCG       F         0.12E-01      0.0001051633        2.10
       29        PCG       F         0.13E-01      0.0000854124        2.18
       30        PCG       F         0.14E-01      0.0000882342        2.25
       31        PCG       F         0.12E-01      0.0000704757        2.32
       32        PCG       F         0.12E-01      0.0000448295        2.39
       33        PCG       F         0.15E-01      0.0000457690        2.46
       34        PCG       F         0.12E-01      0.0000335927        2.53
       35        PCG       F         0.14E-01      0.0000305443        2.60
       36        PCG       F         0.13E-01      0.0000240905        2.67
       37        PCG       F         0.15E-01      0.0000204329        2.75
       38        PCG       F         0.11E-01      0.0000160573        2.82
       39        PCG       F         0.12E-01      0.0000132953        2.89
       40        PCG       F         0.11E-01      0.0000126441        2.96
       41        PCG       F         0.14E-01      0.0000117681        3.03
       42        PCG       F         0.13E-01      0.0000095163        3.10
       43        PCG       F         0.15E-01      0.0000089025        3.17
       44        PCG       F         0.12E-01      0.0000060391        3.25
       45        PCG       F         0.14E-01      0.0000062430        3.32
       46        PCG       F         0.14E-01      0.0000060678        3.39
       47        PCG       F         0.11E-01      0.0000046998        3.46
       48        PCG       F         0.11E-01      0.0000038687        3.53
       49        PCG       F         0.11E-01      0.0000026740        3.60
       50        PCG       F         0.14E-01      0.0000024545        3.67
       51        PCG       T         0.14E-01      0.0000022543        3.80
       52        PCG       F         0.12E-01      0.0000019619        3.87
       53        PCG       F         0.11E-01      0.0000014893        3.94
       54        PCG       F         0.12E-01      0.0000012460        4.01
       55        PCG       F         0.13E-01      0.0000011777        4.09
       56        PCG       F         0.13E-01      0.0000010548        4.16
       57        PCG       F         0.14E-01      0.0000009205        4.23
  The linear solver converged in   57 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   39 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0059527656        0.17
        2        PCG       F         0.20E-01      0.0089480719        0.24
        3        PCG       F         0.18E-01      0.0116855037        0.31
        4        PCG       F         0.16E-01      0.0148744601        0.38
        5        PCG       F         0.11E-01      0.0091911092        0.46
        6        PCG       F         0.91E-02      0.0048208961        0.53
        7        PCG       F         0.10E-01      0.0034213367        0.60
        8        PCG       F         0.14E-01      0.0037633987        0.67
        9        PCG       F         0.16E-01      0.0047488639        0.74
       10        PCG       F         0.15E-01      0.0041608989        0.81
       11        PCG       F         0.11E-01      0.0031499127        0.88
       12        PCG       F         0.12E-01      0.0026159431        0.95
       13        PCG       F         0.12E-01      0.0024892466        1.02
       14        PCG       F         0.16E-01      0.0031937028        1.10
       15        PCG       F         0.13E-01      0.0030314021        1.17
       16        PCG       F         0.15E-01      0.0021565831        1.24
       17        PCG       F         0.11E-01      0.0012684751        1.31
       18        PCG       F         0.15E-01      0.0011390569        1.38
       19        PCG       F         0.14E-01      0.0011035236        1.45
       20        PCG       F         0.13E-01      0.0011768629        1.52
       21        PCG       F         0.11E-01      0.0007595991        1.59
       22        PCG       F         0.99E-02      0.0004973059        1.67
       23        PCG       F         0.13E-01      0.0003857100        1.74
       24        PCG       F         0.13E-01      0.0003032335        1.81
       25        PCG       F         0.15E-01      0.0003262539        1.88
       26        PCG       F         0.12E-01      0.0002102182        1.95
       27        PCG       F         0.10E-01      0.0001669608        2.02
       28        PCG       F         0.11E-01      0.0001131422        2.09
       29        PCG       F         0.13E-01      0.0000894077        2.16
       30        PCG       F         0.14E-01      0.0000931193        2.23
       31        PCG       F         0.12E-01      0.0000789495        2.31
       32        PCG       F         0.11E-01      0.0000538234        2.38
       33        PCG       F         0.12E-01      0.0000567143        2.45
       34        PCG       F         0.12E-01      0.0000416559        2.52
       35        PCG       F         0.13E-01      0.0000379789        2.59
       36        PCG       F         0.13E-01      0.0000298355        2.66
       37        PCG       F         0.15E-01      0.0000284693        2.73
       38        PCG       F         0.12E-01      0.0000223540        2.80
       39        PCG       F         0.13E-01      0.0000216920        2.87
       40        PCG       F         0.11E-01      0.0000189472        2.95
       41        PCG       F         0.15E-01      0.0000205585        3.02
       42        PCG       F         0.13E-01      0.0000184281        3.09
       43        PCG       F         0.13E-01      0.0000193963        3.16
       44        PCG       F         0.12E-01      0.0000143179        3.23
       45        PCG       F         0.13E-01      0.0000145683        3.30
       46        PCG       F         0.15E-01      0.0000166320        3.37
       47        PCG       F         0.13E-01      0.0000143333        3.44
       48        PCG       F         0.12E-01      0.0000128673        3.52
       49        PCG       F         0.13E-01      0.0000108783        3.59
       50        PCG       F         0.14E-01      0.0000111888        3.66
       51        PCG       T         0.15E-01      0.0000120970        3.79
       52        PCG       F         0.14E-01      0.0000119568        3.86
       53        PCG       F         0.14E-01      0.0000112341        3.93
       54        PCG       F         0.14E-01      0.0000120697        4.00
       55        PCG       F         0.14E-01      0.0000145791        4.07
       56        PCG       F         0.13E-01      0.0000151676        4.14
       57        PCG       F         0.15E-01      0.0000167083        4.21
       58        PCG       F         0.14E-01      0.0000172502        4.28
       59        PCG       F         0.14E-01      0.0000179088        4.36
       60        PCG       F         0.16E-01      0.0000202716        4.43
       61        PCG       F         0.16E-01      0.0000226412        4.50
       62        PCG       F         0.17E-01      0.0000264870        4.57
       63        PCG       F         0.13E-01      0.0000272055        4.64
       64        PCG       F         0.16E-01      0.0000313804        4.71
       65        PCG       F         0.13E-01      0.0000312737        4.78
       66        PCG       F         0.14E-01      0.0000356391        4.85
       67        PCG       F         0.13E-01      0.0000312751        4.93
       68        PCG       F         0.13E-01      0.0000331777        5.00
       69        PCG       F         0.13E-01      0.0000278597        5.07
       70        PCG       F         0.14E-01      0.0000285279        5.14
       71        PCG       F         0.14E-01      0.0000297453        5.21
       72        PCG       F         0.16E-01      0.0000298366        5.28
       73        PCG       F         0.16E-01      0.0000307224        5.35
       74        PCG       F         0.14E-01      0.0000341791        5.42
       75        PCG       F         0.14E-01      0.0000338163        5.49
       76        PCG       F         0.15E-01      0.0000340884        5.57
       77        PCG       F         0.17E-01      0.0000342309        5.64
       78        PCG       F         0.18E-01      0.0000367721        5.71
       79        PCG       F         0.14E-01      0.0000369982        5.78
       80        PCG       F         0.15E-01      0.0000407687        5.85
       81        PCG       F         0.12E-01      0.0000355275        5.92
       82        PCG       F         0.14E-01      0.0000366044        5.99
       83        PCG       F         0.11E-01      0.0000312827        6.06
       84        PCG       F         0.13E-01      0.0000258618        6.14
       85        PCG       F         0.15E-01      0.0000215665        6.21
       86        PCG       F         0.15E-01      0.0000211849        6.28
       87        PCG       F         0.14E-01      0.0000193977        6.35
       88        PCG       F         0.15E-01      0.0000181481        6.42
       89        PCG       F         0.14E-01      0.0000173366        6.49
       90        PCG       F         0.14E-01      0.0000146657        6.56
       91        PCG       F         0.15E-01      0.0000182106        6.63
       92        PCG       F         0.12E-01      0.0000173651        6.70
       93        PCG       F         0.12E-01      0.0000148212        6.78
       94        PCG       F         0.16E-01      0.0000157771        6.85
       95        PCG       F         0.15E-01      0.0000181555        6.92
       96        PCG       F         0.14E-01      0.0000221221        6.99
       97        PCG       F         0.14E-01      0.0000228985        7.06
       98        PCG       F         0.12E-01      0.0000227287        7.13
       99        PCG       F         0.12E-01      0.0000202042        7.20
      100        PCG       F         0.15E-01      0.0000209057        7.27
      101        PCG       T         0.18E-01      0.0000219736        7.40
      102        PCG       F         0.14E-01      0.0000195636        7.47
      103        PCG       F         0.14E-01      0.0000153193        7.54
      104        PCG       F         0.13E-01      0.0000121273        7.62
      105        PCG       F         0.17E-01      0.0000130121        7.69
      106        PCG       F         0.14E-01      0.0000121710        7.76
      107        PCG       F         0.15E-01      0.0000126372        7.83
      108        PCG       F         0.13E-01      0.0000130469        7.90
      109        PCG       F         0.11E-01      0.0000103816        7.97
      110        PCG       F         0.12E-01      0.0000078665        8.04
      111        PCG       F         0.14E-01      0.0000076181        8.12
      112        PCG       F         0.16E-01      0.0000089341        8.20
      113        PCG       F         0.14E-01      0.0000078250        8.27
      114        PCG       F         0.15E-01      0.0000069321        8.34
      115        PCG       F         0.14E-01      0.0000064895        8.41
      116        PCG       F         0.16E-01      0.0000075577        8.48
      117        PCG       F         0.16E-01      0.0000076123        8.56
      118        PCG       F         0.15E-01      0.0000069275        8.63
      119        PCG       F         0.13E-01      0.0000053324        8.70
      120        PCG       F         0.13E-01      0.0000047746        8.77
      121        PCG       F         0.16E-01      0.0000055508        8.84
      122        PCG       F         0.13E-01      0.0000049842        8.91
      123        PCG       F         0.12E-01      0.0000053500        8.98
      124        PCG       F         0.11E-01      0.0000040505        9.05
      125        PCG       F         0.14E-01      0.0000034910        9.12
      126        PCG       F         0.14E-01      0.0000033837        9.20
      127        PCG       F         0.15E-01      0.0000037529        9.27
      128        PCG       F         0.14E-01      0.0000044778        9.34
      129        PCG       F         0.12E-01      0.0000038555        9.41
      130        PCG       F         0.12E-01      0.0000032564        9.48
      131        PCG       F         0.15E-01      0.0000034490        9.55
      132        PCG       F         0.17E-01      0.0000051224        9.62
      133        PCG       F         0.13E-01      0.0000048459        9.69
      134        PCG       F         0.13E-01      0.0000044215        9.76
      135        PCG       F         0.12E-01      0.0000043130        9.84
      136        PCG       F         0.13E-01      0.0000043645        9.91
      137        PCG       F         0.19E-01      0.0000053399        9.98
      138        PCG       F         0.16E-01      0.0000059169       10.05
      139        PCG       F         0.14E-01      0.0000047416       10.12
      140        PCG       F         0.16E-01      0.0000046687       10.19
      141        PCG       F         0.14E-01      0.0000043060       10.26
      142        PCG       F         0.16E-01      0.0000047085       10.33
      143        PCG       F         0.16E-01      0.0000049817       10.41
      144        PCG       F         0.13E-01      0.0000047373       10.48
      145        PCG       F         0.11E-01      0.0000044037       10.55
      146        PCG       F         0.13E-01      0.0000042351       10.62
      147        PCG       F         0.14E-01      0.0000045384       10.69
      148        PCG       F         0.14E-01      0.0000047699       10.76
      149        PCG       F         0.17E-01      0.0000048152       10.83
      150        PCG       F         0.13E-01      0.0000044053       10.90
      151        PCG       T         0.13E-01      0.0000043429       11.03
      152        PCG       F         0.11E-01      0.0000038210       11.10
      153        PCG       F         0.14E-01      0.0000036432       11.17
      154        PCG       F         0.15E-01      0.0000039371       11.24
      155        PCG       F         0.14E-01      0.0000039105       11.32
      156        PCG       F         0.14E-01      0.0000036163       11.39
      157        PCG       F         0.14E-01      0.0000032730       11.46
      158        PCG       F         0.16E-01      0.0000033170       11.53
      159        PCG       F         0.14E-01      0.0000028878       11.60
      160        PCG       F         0.15E-01      0.0000027970       11.67
      161        PCG       F         0.14E-01      0.0000032581       11.74
      162        PCG       F         0.11E-01      0.0000029051       11.81
      163        PCG       F         0.14E-01      0.0000026338       11.88
      164        PCG       F         0.15E-01      0.0000026638       11.96
      165        PCG       F         0.12E-01      0.0000025384       12.03
      166        PCG       F         0.16E-01      0.0000030431       12.10
      167        PCG       F         0.13E-01      0.0000032793       12.17
      168        PCG       F         0.11E-01      0.0000031320       12.24
      169        PCG       F         0.14E-01      0.0000026721       12.31
      170        PCG       F         0.14E-01      0.0000023645       12.38
      171        PCG       F         0.15E-01      0.0000027142       12.45
      172        PCG       F         0.15E-01      0.0000026945       12.52
      173        PCG       F         0.16E-01      0.0000028294       12.60
      174        PCG       F         0.14E-01      0.0000026629       12.67
      175        PCG       F         0.15E-01      0.0000025162       12.74
      176        PCG       F         0.13E-01      0.0000028883       12.81
      177        PCG       F         0.13E-01      0.0000026654       12.88
      178        PCG       F         0.12E-01      0.0000024896       12.95
      179        PCG       F         0.16E-01      0.0000028249       13.02
      180        PCG       F         0.12E-01      0.0000020896       13.09
      181        PCG       F         0.15E-01      0.0000019931       13.17
      182        PCG       F         0.15E-01      0.0000021050       13.24
      183        PCG       F         0.15E-01      0.0000024575       13.31
      184        PCG       F         0.14E-01      0.0000025120       13.38
      185        PCG       F         0.11E-01      0.0000017948       13.45
      186        PCG       F         0.12E-01      0.0000015481       13.52
      187        PCG       F         0.14E-01      0.0000017279       13.59
      188        PCG       F         0.13E-01      0.0000019440       13.66
      189        PCG       F         0.17E-01      0.0000020152       13.74
      190        PCG       F         0.15E-01      0.0000020145       13.81
      191        PCG       F         0.11E-01      0.0000015849       13.88
      192        PCG       F         0.12E-01      0.0000015143       13.95
      193        PCG       F         0.12E-01      0.0000014009       14.02
      194        PCG       F         0.15E-01      0.0000014290       14.09
      195        PCG       F         0.14E-01      0.0000014865       14.16
      196        PCG       F         0.11E-01      0.0000009898       14.23
  The linear solver converged in  196 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   40 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.2438521587        0.17
        2        PCG       F         0.20E-01      0.3674255964        0.24
        3        PCG       F         0.18E-01      0.4802972149        0.31
        4        PCG       F         0.16E-01      0.6070481988        0.38
        5        PCG       F         0.11E-01      0.3724143412        0.46
        6        PCG       F         0.92E-02      0.1980157837        0.53
        7        PCG       F         0.10E-01      0.1419472452        0.60
        8        PCG       F         0.14E-01      0.1546823367        0.67
        9        PCG       F         0.16E-01      0.1937833855        0.74
       10        PCG       F         0.15E-01      0.1695930331        0.81
       11        PCG       F         0.12E-01      0.1289449626        0.88
       12        PCG       F         0.12E-01      0.1073869509        0.95
       13        PCG       F         0.12E-01      0.1025369680        1.03
       14        PCG       F         0.16E-01      0.1313927236        1.10
       15        PCG       F         0.13E-01      0.1238345963        1.17
       16        PCG       F         0.15E-01      0.0878073954        1.24
       17        PCG       F         0.11E-01      0.0516463160        1.31
       18        PCG       F         0.15E-01      0.0462264631        1.39
       19        PCG       F         0.14E-01      0.0431115190        1.46
       20        PCG       F         0.15E-01      0.0424199336        1.53
       21        PCG       F         0.12E-01      0.0241930045        1.60
       22        PCG       F         0.12E-01      0.0185319663        1.67
       23        PCG       F         0.12E-01      0.0163306743        1.74
       24        PCG       F         0.11E-01      0.0131956867        1.81
       25        PCG       F         0.13E-01      0.0133457686        1.89
       26        PCG       F         0.11E-01      0.0076563559        1.96
       27        PCG       F         0.11E-01      0.0060468332        2.03
       28        PCG       F         0.11E-01      0.0042432726        2.10
       29        PCG       F         0.13E-01      0.0033533807        2.17
       30        PCG       F         0.15E-01      0.0032951747        2.24
       31        PCG       F         0.13E-01      0.0027867471        2.31
       32        PCG       F         0.11E-01      0.0018738530        2.38
       33        PCG       F         0.14E-01      0.0018979093        2.46
       34        PCG       F         0.11E-01      0.0014047862        2.53
       35        PCG       F         0.13E-01      0.0012431771        2.60
       36        PCG       F         0.12E-01      0.0009632782        2.67
       37        PCG       F         0.15E-01      0.0007860129        2.74
       38        PCG       F         0.12E-01      0.0006052762        2.81
       39        PCG       F         0.14E-01      0.0004604886        2.88
       40        PCG       F         0.14E-01      0.0005028368        2.95
       41        PCG       F         0.13E-01      0.0004766268        3.03
       42        PCG       F         0.11E-01      0.0003924255        3.10
       43        PCG       F         0.13E-01      0.0003490886        3.17
       44        PCG       F         0.11E-01      0.0002350026        3.24
       45        PCG       F         0.14E-01      0.0002363558        3.31
       46        PCG       F         0.14E-01      0.0002174078        3.38
       47        PCG       F         0.12E-01      0.0001575586        3.45
       48        PCG       F         0.13E-01      0.0001279949        3.52
       49        PCG       F         0.12E-01      0.0000925108        3.60
       50        PCG       F         0.14E-01      0.0000825276        3.67
       51        PCG       T         0.14E-01      0.0000688413        3.80
       52        PCG       F         0.14E-01      0.0000552670        3.87
       53        PCG       F         0.12E-01      0.0000456706        3.94
       54        PCG       F         0.10E-01      0.0000382710        4.01
       55        PCG       F         0.12E-01      0.0000301618        4.08
       56        PCG       F         0.14E-01      0.0000271557        4.15
       57        PCG       F         0.13E-01      0.0000232137        4.22
       58        PCG       F         0.12E-01      0.0000192599        4.29
       59        PCG       F         0.11E-01      0.0000161664        4.36
       60        PCG       F         0.12E-01      0.0000137886        4.44
       61        PCG       F         0.13E-01      0.0000122379        4.51
       62        PCG       F         0.14E-01      0.0000098119        4.58
       63        PCG       F         0.14E-01      0.0000093456        4.65
       64        PCG       F         0.14E-01      0.0000080744        4.72
       65        PCG       F         0.13E-01      0.0000069568        4.79
       66        PCG       F         0.15E-01      0.0000064294        4.86
       67        PCG       F         0.12E-01      0.0000050900        4.93
       68        PCG       F         0.13E-01      0.0000044530        5.00
       69        PCG       F         0.99E-02      0.0000032064        5.07
       70        PCG       F         0.12E-01      0.0000022787        5.15
       71        PCG       F         0.14E-01      0.0000020150        5.22
       72        PCG       F         0.13E-01      0.0000017056        5.29
       73        PCG       F         0.12E-01      0.0000012299        5.36
       74        PCG       F         0.13E-01      0.0000010662        5.43
       75        PCG       F         0.12E-01      0.0000009243        5.50
  The linear solver converged in   75 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   41 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.3874562782        0.17
        2        PCG       F         0.20E-01      0.5831822429        0.24
        3        PCG       F         0.18E-01      0.7622700333        0.31
        4        PCG       F         0.16E-01      0.9670912335        0.38
        5        PCG       F         0.11E-01      0.5950053949        0.46
        6        PCG       F         0.92E-02      0.3140439782        0.53
        7        PCG       F         0.10E-01      0.2243200395        0.60
        8        PCG       F         0.14E-01      0.2455310311        0.67
        9        PCG       F         0.16E-01      0.3083864068        0.74
       10        PCG       F         0.15E-01      0.2703967718        0.81
       11        PCG       F         0.12E-01      0.2045253159        0.88
       12        PCG       F         0.12E-01      0.1703591313        0.95
       13        PCG       F         0.12E-01      0.1628821954        1.02
       14        PCG       F         0.16E-01      0.2089510755        1.09
       15        PCG       F         0.13E-01      0.1970204976        1.17
       16        PCG       F         0.15E-01      0.1405498983        1.24
       17        PCG       F         0.11E-01      0.0827577350        1.31
       18        PCG       F         0.15E-01      0.0754610755        1.38
       19        PCG       F         0.13E-01      0.0738294893        1.45
       20        PCG       F         0.13E-01      0.0774800320        1.53
       21        PCG       F         0.11E-01      0.0496464763        1.60
       22        PCG       F         0.10E-01      0.0317509848        1.67
       23        PCG       F         0.13E-01      0.0248530151        1.74
       24        PCG       F         0.14E-01      0.0195763280        1.81
       25        PCG       F         0.15E-01      0.0207493804        1.88
       26        PCG       F         0.12E-01      0.0126715986        1.95
       27        PCG       F         0.11E-01      0.0104395139        2.02
       28        PCG       F         0.11E-01      0.0073552192        2.09
       29        PCG       F         0.12E-01      0.0057639262        2.17
       30        PCG       F         0.15E-01      0.0058460953        2.24
       31        PCG       F         0.13E-01      0.0048310507        2.31
       32        PCG       F         0.12E-01      0.0031111763        2.38
       33        PCG       F         0.16E-01      0.0031954354        2.45
       34        PCG       F         0.12E-01      0.0025792373        2.52
       35        PCG       F         0.13E-01      0.0025611424        2.59
       36        PCG       F         0.11E-01      0.0020386780        2.67
       37        PCG       F         0.13E-01      0.0017706444        2.74
       38        PCG       F         0.12E-01      0.0013149908        2.81
       39        PCG       F         0.15E-01      0.0011356596        2.88
       40        PCG       F         0.13E-01      0.0012130647        2.95
       41        PCG       F         0.14E-01      0.0012610273        3.02
       42        PCG       F         0.12E-01      0.0011278383        3.09
       43        PCG       F         0.13E-01      0.0011636842        3.17
       44        PCG       F         0.11E-01      0.0008160947        3.24
       45        PCG       F         0.14E-01      0.0008633085        3.31
       46        PCG       F         0.15E-01      0.0009376606        3.38
       47        PCG       F         0.13E-01      0.0007934344        3.45
       48        PCG       F         0.12E-01      0.0007735413        3.52
       49        PCG       F         0.11E-01      0.0006300649        3.60
       50        PCG       F         0.13E-01      0.0006459272        3.67
       51        PCG       T         0.15E-01      0.0006761183        3.80
       52        PCG       F         0.14E-01      0.0006564848        3.87
       53        PCG       F         0.14E-01      0.0006013290        3.94
       54        PCG       F         0.15E-01      0.0006410053        4.01
       55        PCG       F         0.15E-01      0.0007864252        4.08
       56        PCG       F         0.13E-01      0.0008778639        4.15
       57        PCG       F         0.14E-01      0.0008980682        4.22
       58        PCG       F         0.15E-01      0.0009317880        4.30
       59        PCG       F         0.15E-01      0.0010397087        4.37
       60        PCG       F         0.14E-01      0.0012254309        4.44
       61        PCG       F         0.14E-01      0.0013617169        4.51
       62        PCG       F         0.15E-01      0.0015667168        4.58
       63        PCG       F         0.12E-01      0.0015425836        4.65
       64        PCG       F         0.15E-01      0.0018385476        4.72
       65        PCG       F         0.13E-01      0.0018157360        4.79
       66        PCG       F         0.14E-01      0.0020148573        4.87
       67        PCG       F         0.15E-01      0.0017723187        4.94
       68        PCG       F         0.15E-01      0.0018652447        5.01
       69        PCG       F         0.14E-01      0.0015874695        5.08
       70        PCG       F         0.16E-01      0.0016711855        5.15
       71        PCG       F         0.15E-01      0.0019415342        5.22
       72        PCG       F         0.14E-01      0.0019273576        5.29
       73        PCG       F         0.15E-01      0.0019386094        5.36
       74        PCG       F         0.14E-01      0.0023013144        5.44
       75        PCG       F         0.12E-01      0.0022672756        5.51
       76        PCG       F         0.14E-01      0.0022138956        5.58
       77        PCG       F         0.16E-01      0.0023551360        5.65
       78        PCG       F         0.15E-01      0.0026602815        5.72
       79        PCG       F         0.12E-01      0.0022060069        5.79
       80        PCG       F         0.17E-01      0.0025966406        5.86
       81        PCG       F         0.13E-01      0.0022013631        5.93
       82        PCG       F         0.14E-01      0.0024098806        6.01
       83        PCG       F         0.12E-01      0.0018904736        6.08
       84        PCG       F         0.14E-01      0.0017231763        6.15
       85        PCG       F         0.13E-01      0.0016138637        6.22
       86        PCG       F         0.11E-01      0.0014146451        6.29
       87        PCG       F         0.13E-01      0.0011894941        6.36
       88        PCG       F         0.14E-01      0.0011172554        6.43
       89        PCG       F         0.14E-01      0.0009907579        6.50
       90        PCG       F         0.15E-01      0.0008805222        6.58
       91        PCG       F         0.14E-01      0.0008405170        6.65
       92        PCG       F         0.17E-01      0.0008744980        6.72
       93        PCG       F         0.13E-01      0.0007946280        6.79
       94        PCG       F         0.14E-01      0.0009349989        6.86
       95        PCG       F         0.12E-01      0.0009265192        6.93
       96        PCG       F         0.14E-01      0.0009840366        7.00
       97        PCG       F         0.17E-01      0.0011805112        7.07
       98        PCG       F         0.13E-01      0.0010716538        7.14
       99        PCG       F         0.14E-01      0.0010003812        7.22
      100        PCG       F         0.16E-01      0.0010959329        7.29
      101        PCG       T         0.17E-01      0.0012122669        7.42
      102        PCG       F         0.14E-01      0.0010329645        7.50
      103        PCG       F         0.15E-01      0.0008681497        7.57
      104        PCG       F         0.12E-01      0.0007678312        7.64
      105        PCG       F         0.12E-01      0.0008383578        7.71
      106        PCG       F         0.12E-01      0.0006945665        7.78
      107        PCG       F         0.14E-01      0.0007392432        7.86
      108        PCG       F         0.14E-01      0.0006714531        7.93
      109        PCG       F         0.15E-01      0.0005544287        8.00
      110        PCG       F         0.14E-01      0.0004605398        8.07
      111        PCG       F         0.14E-01      0.0004344172        8.14
      112        PCG       F         0.17E-01      0.0005179226        8.21
      113        PCG       F         0.14E-01      0.0004579010        8.28
      114        PCG       F         0.15E-01      0.0004262790        8.35
      115        PCG       F         0.13E-01      0.0003871899        8.42
      116        PCG       F         0.15E-01      0.0004417532        8.50
      117        PCG       F         0.16E-01      0.0004806968        8.57
      118        PCG       F         0.14E-01      0.0004747421        8.64
      119        PCG       F         0.11E-01      0.0003836622        8.71
      120        PCG       F         0.11E-01      0.0003088761        8.78
      121        PCG       F         0.13E-01      0.0003088976        8.86
      122        PCG       F         0.16E-01      0.0002968615        8.93
      123        PCG       F         0.14E-01      0.0002674877        9.00
      124        PCG       F         0.15E-01      0.0002456928        9.07
      125        PCG       F         0.12E-01      0.0002298355        9.14
      126        PCG       F         0.12E-01      0.0002040735        9.21
      127        PCG       F         0.13E-01      0.0002051895        9.28
      128        PCG       F         0.15E-01      0.0002137764        9.35
      129        PCG       F         0.16E-01      0.0001923401        9.42
      130        PCG       F         0.15E-01      0.0001690257        9.50
      131        PCG       F         0.16E-01      0.0001898294        9.57
      132        PCG       F         0.15E-01      0.0002743755        9.64
      133        PCG       F         0.13E-01      0.0002601229        9.71
      134        PCG       F         0.13E-01      0.0002462265        9.78
      135        PCG       F         0.12E-01      0.0002227006        9.85
      136        PCG       F         0.14E-01      0.0002283732        9.92
      137        PCG       F         0.19E-01      0.0003003615        9.99
      138        PCG       F         0.14E-01      0.0003342856       10.07
      139        PCG       F         0.13E-01      0.0002963906       10.14
      140        PCG       F         0.12E-01      0.0003011969       10.21
      141        PCG       F         0.12E-01      0.0002472693       10.28
      142        PCG       F         0.15E-01      0.0002805838       10.35
      143        PCG       F         0.14E-01      0.0003016993       10.42
      144        PCG       F         0.14E-01      0.0002854945       10.49
      145        PCG       F         0.12E-01      0.0002640842       10.56
      146        PCG       F         0.12E-01      0.0002668856       10.64
      147        PCG       F         0.14E-01      0.0002521989       10.71
      148        PCG       F         0.16E-01      0.0002648139       10.78
      149        PCG       F         0.17E-01      0.0003257194       10.85
      150        PCG       F         0.14E-01      0.0002624388       10.92
      151        PCG       T         0.15E-01      0.0002568662       11.05
      152        PCG       F         0.14E-01      0.0002280655       11.12
      153        PCG       F         0.14E-01      0.0002513332       11.20
      154        PCG       F         0.12E-01      0.0002648866       11.27
      155        PCG       F         0.13E-01      0.0002424417       11.34
      156        PCG       F         0.15E-01      0.0002227497       11.41
      157        PCG       F         0.15E-01      0.0002068184       11.48
      158        PCG       F         0.15E-01      0.0002158852       11.55
      159        PCG       F         0.14E-01      0.0001916223       11.62
      160        PCG       F         0.14E-01      0.0001763556       11.69
      161        PCG       F         0.14E-01      0.0001616478       11.77
      162        PCG       F         0.16E-01      0.0001591194       11.84
      163        PCG       F         0.16E-01      0.0001636839       11.91
      164        PCG       F         0.13E-01      0.0001596483       11.98
      165        PCG       F         0.13E-01      0.0001379396       12.05
      166        PCG       F         0.16E-01      0.0001728067       12.12
      167        PCG       F         0.13E-01      0.0001848653       12.19
      168        PCG       F         0.12E-01      0.0001692044       12.27
      169        PCG       F         0.14E-01      0.0001526563       12.34
      170        PCG       F         0.13E-01      0.0001333925       12.41
      171        PCG       F         0.14E-01      0.0001552302       12.48
      172        PCG       F         0.13E-01      0.0001607396       12.55
      173        PCG       F         0.13E-01      0.0001695100       12.62
      174        PCG       F         0.13E-01      0.0001486322       12.69
      175        PCG       F         0.14E-01      0.0001461828       12.76
      176        PCG       F         0.14E-01      0.0001302773       12.84
      177        PCG       F         0.17E-01      0.0001488120       12.91
      178        PCG       F         0.13E-01      0.0001299022       12.98
      179        PCG       F         0.16E-01      0.0001516440       13.05
      180        PCG       F         0.14E-01      0.0001139530       13.12
      181        PCG       F         0.15E-01      0.0001115275       13.19
      182        PCG       F         0.15E-01      0.0001175101       13.26
      183        PCG       F         0.14E-01      0.0001516931       13.33
      184        PCG       F         0.11E-01      0.0001470529       13.41
      185        PCG       F         0.12E-01      0.0000964146       13.48
      186        PCG       F         0.14E-01      0.0000819885       13.55
      187        PCG       F         0.17E-01      0.0000925795       13.62
      188        PCG       F         0.15E-01      0.0001120324       13.69
      189        PCG       F         0.17E-01      0.0001156789       13.76
      190        PCG       F         0.15E-01      0.0001099951       13.83
      191        PCG       F         0.12E-01      0.0000845649       13.90
      192        PCG       F         0.15E-01      0.0000813170       13.98
      193        PCG       F         0.14E-01      0.0000906977       14.05
      194        PCG       F         0.12E-01      0.0000890359       14.12
      195        PCG       F         0.14E-01      0.0000768047       14.19
      196        PCG       F         0.11E-01      0.0000558747       14.26
      197        PCG       F         0.12E-01      0.0000449672       14.33
      198        PCG       F         0.15E-01      0.0000445580       14.40
      199        PCG       F         0.16E-01      0.0000434785       14.47
      200        PCG       F         0.16E-01      0.0000452677       14.54
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   42 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1438779718        0.17
        2        PCG       F         0.20E-01      0.2164295516        0.24
        3        PCG       F         0.18E-01      0.2828240377        0.31
        4        PCG       F         0.16E-01      0.3594316516        0.39
        5        PCG       F         0.11E-01      0.2215394675        0.46
        6        PCG       F         0.92E-02      0.1165269619        0.53
        7        PCG       F         0.10E-01      0.0831023316        0.60
        8        PCG       F         0.14E-01      0.0910778674        0.67
        9        PCG       F         0.16E-01      0.1145229265        0.74
       10        PCG       F         0.15E-01      0.1005680588        0.81
       11        PCG       F         0.12E-01      0.0758002794        0.88
       12        PCG       F         0.12E-01      0.0631599149        0.96
       13        PCG       F         0.12E-01      0.0605307088        1.03
       14        PCG       F         0.16E-01      0.0776531999        1.10
       15        PCG       F         0.13E-01      0.0732316813        1.17
       16        PCG       F         0.15E-01      0.0523168859        1.24
       17        PCG       F         0.11E-01      0.0306682454        1.31
       18        PCG       F         0.15E-01      0.0273527354        1.38
       19        PCG       F         0.14E-01      0.0258804495        1.45
       20        PCG       F         0.15E-01      0.0265079592        1.52
       21        PCG       F         0.11E-01      0.0165346716        1.60
       22        PCG       F         0.10E-01      0.0124876802        1.67
       23        PCG       F         0.11E-01      0.0099048322        1.74
       24        PCG       F         0.12E-01      0.0077496815        1.81
       25        PCG       F         0.14E-01      0.0081776943        1.88
       26        PCG       F         0.12E-01      0.0050500328        1.95
       27        PCG       F         0.11E-01      0.0037504442        2.02
       28        PCG       F         0.12E-01      0.0026312326        2.09
       29        PCG       F         0.13E-01      0.0021575925        2.17
       30        PCG       F         0.15E-01      0.0022712368        2.24
       31        PCG       F         0.12E-01      0.0020050895        2.31
       32        PCG       F         0.11E-01      0.0013107630        2.38
       33        PCG       F         0.14E-01      0.0013621994        2.45
       34        PCG       F         0.12E-01      0.0010309598        2.52
       35        PCG       F         0.14E-01      0.0009730589        2.59
       36        PCG       F         0.13E-01      0.0007940355        2.66
       37        PCG       F         0.15E-01      0.0007068312        2.73
       38        PCG       F         0.12E-01      0.0005940026        2.81
       39        PCG       F         0.14E-01      0.0005365761        2.88
       40        PCG       F         0.12E-01      0.0006071109        2.95
       41        PCG       F         0.13E-01      0.0005967285        3.02
       42        PCG       F         0.13E-01      0.0005182469        3.09
       43        PCG       F         0.16E-01      0.0005356849        3.16
       44        PCG       F         0.12E-01      0.0004272634        3.24
       45        PCG       F         0.14E-01      0.0005152134        3.31
       46        PCG       F         0.14E-01      0.0005573678        3.38
       47        PCG       F         0.12E-01      0.0004572210        3.45
       48        PCG       F         0.13E-01      0.0004437475        3.52
       49        PCG       F         0.12E-01      0.0003838951        3.59
       50        PCG       F         0.14E-01      0.0004237232        3.66
       51        PCG       T         0.15E-01      0.0004555515        3.79
       52        PCG       F         0.14E-01      0.0004596743        3.86
       53        PCG       F         0.14E-01      0.0004360725        3.93
       54        PCG       F         0.15E-01      0.0004770821        4.00
       55        PCG       F         0.15E-01      0.0005811505        4.08
       56        PCG       F         0.13E-01      0.0006651473        4.15
       57        PCG       F         0.14E-01      0.0006919476        4.22
       58        PCG       F         0.14E-01      0.0007202427        4.29
       59        PCG       F         0.14E-01      0.0007861352        4.36
       60        PCG       F         0.15E-01      0.0008938443        4.43
       61        PCG       F         0.15E-01      0.0009966431        4.50
       62        PCG       F         0.16E-01      0.0011028844        4.58
       63        PCG       F         0.13E-01      0.0012321683        4.65
       64        PCG       F         0.13E-01      0.0013195163        4.72
       65        PCG       F         0.13E-01      0.0012306443        4.79
       66        PCG       F         0.15E-01      0.0013500872        4.86
       67        PCG       F         0.14E-01      0.0011216435        4.93
       68        PCG       F         0.15E-01      0.0011826426        5.00
       69        PCG       F         0.13E-01      0.0009942110        5.07
       70        PCG       F         0.16E-01      0.0009844075        5.15
       71        PCG       F         0.16E-01      0.0011475835        5.22
       72        PCG       F         0.14E-01      0.0011716538        5.29
       73        PCG       F         0.14E-01      0.0010583762        5.36
       74        PCG       F         0.17E-01      0.0011227777        5.43
       75        PCG       F         0.16E-01      0.0011462150        5.50
       76        PCG       F         0.15E-01      0.0014789328        5.57
       77        PCG       F         0.11E-01      0.0013510779        5.65
       78        PCG       F         0.14E-01      0.0012521544        5.72
       79        PCG       F         0.13E-01      0.0012074331        5.79
       80        PCG       F         0.16E-01      0.0012362645        5.86
       81        PCG       F         0.13E-01      0.0010744278        5.93
       82        PCG       F         0.16E-01      0.0009590542        6.00
       83        PCG       F         0.15E-01      0.0008815696        6.07
       84        PCG       F         0.14E-01      0.0007993027        6.14
       85        PCG       F         0.13E-01      0.0007190328        6.21
       86        PCG       F         0.13E-01      0.0007101491        6.29
       87        PCG       F         0.12E-01      0.0006763146        6.36
       88        PCG       F         0.12E-01      0.0006015596        6.43
       89        PCG       F         0.14E-01      0.0005554527        6.50
       90        PCG       F         0.14E-01      0.0004657596        6.57
       91        PCG       F         0.15E-01      0.0005657516        6.64
       92        PCG       F         0.13E-01      0.0005608029        6.71
       93        PCG       F         0.12E-01      0.0005098363        6.78
       94        PCG       F         0.15E-01      0.0005440647        6.85
       95        PCG       F         0.14E-01      0.0006017963        6.93
       96        PCG       F         0.14E-01      0.0006937857        7.00
       97        PCG       F         0.17E-01      0.0006776054        7.07
       98        PCG       F         0.16E-01      0.0006328348        7.14
       99        PCG       F         0.16E-01      0.0006313182        7.21
      100        PCG       F         0.17E-01      0.0007850617        7.28
      101        PCG       T         0.14E-01      0.0007356060        7.41
      102        PCG       F         0.13E-01      0.0007203115        7.48
      103        PCG       F         0.11E-01      0.0005521478        7.55
      104        PCG       F         0.11E-01      0.0004262298        7.62
      105        PCG       F         0.15E-01      0.0004583215        7.70
      106        PCG       F         0.13E-01      0.0004262869        7.77
      107        PCG       F         0.14E-01      0.0004634530        7.84
      108        PCG       F         0.12E-01      0.0004519381        7.91
      109        PCG       F         0.12E-01      0.0003541208        7.99
      110        PCG       F         0.13E-01      0.0002899589        8.06
      111        PCG       F         0.13E-01      0.0002828355        8.13
      112        PCG       F         0.16E-01      0.0003346454        8.20
      113        PCG       F         0.14E-01      0.0002943111        8.27
      114        PCG       F         0.16E-01      0.0002682211        8.34
      115        PCG       F         0.15E-01      0.0002565854        8.41
      116        PCG       F         0.16E-01      0.0003058653        8.48
      117        PCG       F         0.16E-01      0.0003173049        8.56
      118        PCG       F         0.15E-01      0.0002895130        8.63
      119        PCG       F         0.13E-01      0.0002288234        8.70
      120        PCG       F         0.14E-01      0.0002091196        8.77
      121        PCG       F         0.16E-01      0.0002542672        8.84
      122        PCG       F         0.13E-01      0.0002309301        8.91
      123        PCG       F         0.12E-01      0.0002259716        8.98
      124        PCG       F         0.13E-01      0.0001812876        9.05
      125        PCG       F         0.15E-01      0.0001649985        9.13
      126        PCG       F         0.14E-01      0.0001664567        9.20
      127        PCG       F         0.15E-01      0.0001754247        9.27
      128        PCG       F         0.16E-01      0.0001923303        9.34
      129        PCG       F         0.14E-01      0.0001667386        9.41
      130        PCG       F         0.14E-01      0.0001668246        9.48
      131        PCG       F         0.15E-01      0.0001776177        9.55
      132        PCG       F         0.19E-01      0.0002318606        9.62
      133        PCG       F         0.13E-01      0.0002440270        9.70
      134        PCG       F         0.10E-01      0.0001931242        9.77
      135        PCG       F         0.14E-01      0.0001701217        9.84
      136        PCG       F         0.16E-01      0.0002203619        9.91
      137        PCG       F         0.15E-01      0.0002222019        9.98
      138        PCG       F         0.16E-01      0.0002226301       10.05
      139        PCG       F         0.11E-01      0.0002025552       10.12
      140        PCG       F         0.12E-01      0.0001800178       10.19
      141        PCG       F         0.12E-01      0.0001536801       10.26
      142        PCG       F         0.15E-01      0.0001583504       10.34
      143        PCG       F         0.15E-01      0.0001564531       10.41
      144        PCG       F         0.13E-01      0.0001390478       10.48
      145        PCG       F         0.12E-01      0.0001274321       10.55
      146        PCG       F         0.13E-01      0.0001232822       10.62
      147        PCG       F         0.14E-01      0.0001311975       10.69
      148        PCG       F         0.13E-01      0.0001281489       10.76
      149        PCG       F         0.17E-01      0.0001203983       10.83
      150        PCG       F         0.14E-01      0.0001032535       10.91
      151        PCG       T         0.15E-01      0.0000941265       11.03
      152        PCG       F         0.14E-01      0.0000922763       11.10
      153        PCG       F         0.13E-01      0.0000900253       11.18
      154        PCG       F         0.15E-01      0.0000977510       11.25
      155        PCG       F         0.12E-01      0.0001006651       11.32
      156        PCG       F         0.12E-01      0.0000870749       11.39
      157        PCG       F         0.14E-01      0.0000760439       11.46
      158        PCG       F         0.16E-01      0.0000768213       11.53
      159        PCG       F         0.14E-01      0.0000673784       11.60
      160        PCG       F         0.16E-01      0.0000633184       11.67
      161        PCG       F         0.16E-01      0.0000711184       11.74
      162        PCG       F         0.13E-01      0.0000752267       11.82
      163        PCG       F         0.13E-01      0.0000702232       11.89
      164        PCG       F         0.13E-01      0.0000715590       11.96
      165        PCG       F         0.11E-01      0.0000701639       12.03
      166        PCG       F         0.15E-01      0.0000785229       12.10
      167        PCG       F         0.16E-01      0.0000804221       12.17
      168        PCG       F         0.14E-01      0.0000876752       12.25
      169        PCG       F         0.14E-01      0.0000740698       12.32
      170        PCG       F         0.14E-01      0.0000692133       12.39
      171        PCG       F         0.17E-01      0.0000839231       12.46
      172        PCG       F         0.14E-01      0.0000907598       12.53
      173        PCG       F         0.14E-01      0.0000920849       12.60
      174        PCG       F         0.12E-01      0.0000923147       12.68
      175        PCG       F         0.13E-01      0.0000794286       12.75
      176        PCG       F         0.15E-01      0.0000916295       12.82
      177        PCG       F         0.14E-01      0.0000850030       12.89
      178        PCG       F         0.13E-01      0.0000849003       12.96
      179        PCG       F         0.17E-01      0.0000928714       13.03
      180        PCG       F         0.12E-01      0.0000787430       13.10
      181        PCG       F         0.13E-01      0.0000720055       13.17
      182        PCG       F         0.15E-01      0.0000801830       13.25
      183        PCG       F         0.14E-01      0.0000994388       13.32
      184        PCG       F         0.12E-01      0.0000910135       13.39
      185        PCG       F         0.12E-01      0.0000647926       13.46
      186        PCG       F         0.13E-01      0.0000582909       13.53
      187        PCG       F         0.15E-01      0.0000625564       13.60
      188        PCG       F         0.15E-01      0.0000812259       13.67
      189        PCG       F         0.15E-01      0.0000797331       13.75
      190        PCG       F         0.14E-01      0.0000769110       13.82
      191        PCG       F         0.11E-01      0.0000601807       13.89
      192        PCG       F         0.12E-01      0.0000550499       13.96
      193        PCG       F         0.14E-01      0.0000515717       14.03
      194        PCG       F         0.16E-01      0.0000520623       14.10
      195        PCG       F         0.16E-01      0.0000467291       14.18
      196        PCG       F         0.12E-01      0.0000372580       14.25
      197        PCG       F         0.12E-01      0.0000310290       14.32
      198        PCG       F         0.14E-01      0.0000321256       14.39
      199        PCG       F         0.14E-01      0.0000330231       14.46
      200        PCG       F         0.13E-01      0.0000336650       14.53
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   43 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0055737328        0.17
        2        PCG       F         0.19E-01      0.0084032234        0.24
        3        PCG       F         0.17E-01      0.0110828159        0.31
        4        PCG       F         0.15E-01      0.0141083003        0.38
        5        PCG       F         0.11E-01      0.0087674554        0.45
        6        PCG       F         0.93E-02      0.0044951361        0.53
        7        PCG       F         0.10E-01      0.0032049833        0.60
        8        PCG       F         0.14E-01      0.0035582260        0.67
        9        PCG       F         0.15E-01      0.0044944207        0.74
       10        PCG       F         0.14E-01      0.0041424522        0.81
       11        PCG       F         0.11E-01      0.0030310747        0.88
       12        PCG       F         0.12E-01      0.0024724927        0.95
       13        PCG       F         0.12E-01      0.0022653035        1.02
       14        PCG       F         0.16E-01      0.0030262227        1.09
       15        PCG       F         0.13E-01      0.0027757778        1.17
       16        PCG       F         0.15E-01      0.0021943358        1.24
       17        PCG       F         0.10E-01      0.0012590085        1.31
       18        PCG       F         0.13E-01      0.0011816616        1.38
       19        PCG       F         0.12E-01      0.0010209962        1.45
       20        PCG       F         0.14E-01      0.0010390380        1.52
       21        PCG       F         0.12E-01      0.0007622571        1.59
       22        PCG       F         0.95E-02      0.0004910980        1.66
       23        PCG       F         0.12E-01      0.0003880200        1.74
       24        PCG       F         0.13E-01      0.0003109429        1.81
       25        PCG       F         0.13E-01      0.0003013584        1.88
       26        PCG       F         0.13E-01      0.0002259402        1.95
       27        PCG       F         0.97E-02      0.0001563237        2.02
       28        PCG       F         0.12E-01      0.0001176692        2.09
       29        PCG       F         0.12E-01      0.0000886159        2.16
       30        PCG       F         0.14E-01      0.0000818456        2.23
       31        PCG       F         0.15E-01      0.0000689061        2.31
       32        PCG       F         0.14E-01      0.0000487661        2.38
       33        PCG       F         0.13E-01      0.0000511902        2.45
       34        PCG       F         0.12E-01      0.0000390823        2.52
       35        PCG       F         0.13E-01      0.0000369137        2.59
       36        PCG       F         0.12E-01      0.0000299518        2.66
       37        PCG       F         0.13E-01      0.0000290263        2.73
       38        PCG       F         0.11E-01      0.0000203669        2.80
       39        PCG       F         0.14E-01      0.0000190049        2.88
       40        PCG       F         0.12E-01      0.0000165983        2.95
       41        PCG       F         0.16E-01      0.0000190865        3.02
       42        PCG       F         0.13E-01      0.0000166610        3.09
       43        PCG       F         0.14E-01      0.0000165363        3.16
       44        PCG       F         0.13E-01      0.0000120078        3.23
       45        PCG       F         0.15E-01      0.0000131413        3.30
       46        PCG       F         0.15E-01      0.0000149523        3.38
       47        PCG       F         0.12E-01      0.0000125154        3.45
       48        PCG       F         0.12E-01      0.0000110745        3.52
       49        PCG       F         0.13E-01      0.0000091283        3.59
       50        PCG       F         0.14E-01      0.0000096674        3.66
       51        PCG       T         0.15E-01      0.0000101234        3.79
       52        PCG       F         0.15E-01      0.0000098229        3.86
       53        PCG       F         0.14E-01      0.0000090802        3.93
       54        PCG       F         0.14E-01      0.0000097752        4.00
       55        PCG       F         0.14E-01      0.0000115734        4.07
       56        PCG       F         0.12E-01      0.0000120224        4.14
       57        PCG       F         0.14E-01      0.0000127240        4.22
       58        PCG       F         0.14E-01      0.0000132838        4.29
       59        PCG       F         0.14E-01      0.0000139314        4.36
       60        PCG       F         0.14E-01      0.0000156781        4.43
       61        PCG       F         0.14E-01      0.0000176486        4.50
       62        PCG       F         0.13E-01      0.0000197424        4.57
       63        PCG       F         0.13E-01      0.0000174660        4.64
       64        PCG       F         0.17E-01      0.0000202619        4.71
       65        PCG       F         0.14E-01      0.0000196931        4.78
       66        PCG       F         0.15E-01      0.0000226536        4.86
       67        PCG       F         0.13E-01      0.0000212842        4.93
       68        PCG       F         0.11E-01      0.0000206929        5.00
       69        PCG       F         0.13E-01      0.0000168745        5.07
       70        PCG       F         0.14E-01      0.0000165082        5.14
       71        PCG       F         0.15E-01      0.0000168919        5.21
       72        PCG       F         0.17E-01      0.0000175092        5.28
       73        PCG       F         0.16E-01      0.0000186800        5.35
       74        PCG       F         0.13E-01      0.0000204908        5.42
       75        PCG       F         0.13E-01      0.0000202244        5.50
       76        PCG       F         0.13E-01      0.0000208796        5.57
       77        PCG       F         0.14E-01      0.0000229557        5.64
       78        PCG       F         0.13E-01      0.0000219240        5.71
       79        PCG       F         0.15E-01      0.0000186940        5.78
       80        PCG       F         0.17E-01      0.0000233463        5.85
       81        PCG       F         0.13E-01      0.0000204629        5.92
       82        PCG       F         0.13E-01      0.0000227096        5.99
       83        PCG       F         0.12E-01      0.0000189241        6.07
       84        PCG       F         0.13E-01      0.0000182059        6.14
       85        PCG       F         0.12E-01      0.0000145485        6.21
       86        PCG       F         0.14E-01      0.0000127554        6.28
       87        PCG       F         0.16E-01      0.0000122177        6.35
       88        PCG       F         0.15E-01      0.0000123314        6.42
       89        PCG       F         0.15E-01      0.0000115611        6.49
       90        PCG       F         0.15E-01      0.0000109547        6.56
       91        PCG       F         0.14E-01      0.0000109877        6.64
       92        PCG       F         0.17E-01      0.0000122374        6.71
       93        PCG       F         0.14E-01      0.0000115575        6.78
       94        PCG       F         0.15E-01      0.0000140270        6.85
       95        PCG       F         0.12E-01      0.0000150239        6.92
       96        PCG       F         0.13E-01      0.0000166628        6.99
       97        PCG       F         0.16E-01      0.0000204123        7.06
       98        PCG       F         0.13E-01      0.0000182511        7.13
       99        PCG       F         0.15E-01      0.0000172808        7.20
      100        PCG       F         0.16E-01      0.0000190768        7.28
      101        PCG       T         0.17E-01      0.0000217546        7.40
      102        PCG       F         0.15E-01      0.0000211255        7.47
      103        PCG       F         0.15E-01      0.0000175723        7.55
      104        PCG       F         0.13E-01      0.0000161226        7.62
      105        PCG       F         0.11E-01      0.0000168308        7.69
      106        PCG       F         0.13E-01      0.0000152445        7.76
      107        PCG       F         0.15E-01      0.0000173026        7.83
      108        PCG       F         0.14E-01      0.0000165589        7.90
      109        PCG       F         0.15E-01      0.0000141368        7.97
      110        PCG       F         0.14E-01      0.0000122010        8.04
      111        PCG       F         0.14E-01      0.0000121203        8.12
      112        PCG       F         0.17E-01      0.0000150052        8.19
      113        PCG       F         0.15E-01      0.0000143727        8.26
      114        PCG       F         0.15E-01      0.0000139374        8.33
      115        PCG       F         0.13E-01      0.0000134415        8.40
      116        PCG       F         0.14E-01      0.0000152470        8.47
      117        PCG       F         0.14E-01      0.0000181198        8.54
      118        PCG       F         0.13E-01      0.0000157908        8.62
      119        PCG       F         0.14E-01      0.0000128408        8.69
      120        PCG       F         0.13E-01      0.0000107239        8.76
      121        PCG       F         0.15E-01      0.0000115663        8.83
      122        PCG       F         0.17E-01      0.0000116104        8.90
      123        PCG       F         0.14E-01      0.0000102783        8.97
      124        PCG       F         0.15E-01      0.0000097170        9.04
      125        PCG       F         0.14E-01      0.0000090956        9.11
      126        PCG       F         0.13E-01      0.0000088754        9.18
      127        PCG       F         0.13E-01      0.0000097012        9.26
      128        PCG       F         0.13E-01      0.0000097172        9.33
      129        PCG       F         0.15E-01      0.0000084850        9.40
      130        PCG       F         0.14E-01      0.0000073616        9.47
      131        PCG       F         0.16E-01      0.0000082668        9.54
      132        PCG       F         0.15E-01      0.0000100720        9.61
      133        PCG       F         0.15E-01      0.0000086035        9.68
      134        PCG       F         0.15E-01      0.0000075975        9.76
      135        PCG       F         0.12E-01      0.0000078460        9.83
      136        PCG       F         0.11E-01      0.0000078474        9.90
      137        PCG       F         0.15E-01      0.0000080301        9.97
      138        PCG       F         0.14E-01      0.0000077088       10.04
      139        PCG       F         0.13E-01      0.0000056744       10.11
      140        PCG       F         0.15E-01      0.0000053399       10.18
      141        PCG       F         0.13E-01      0.0000042987       10.25
      142        PCG       F         0.16E-01      0.0000044434       10.32
      143        PCG       F         0.14E-01      0.0000043178       10.40
      144        PCG       F         0.12E-01      0.0000038306       10.47
      145        PCG       F         0.11E-01      0.0000030278       10.54
      146        PCG       F         0.14E-01      0.0000027780       10.61
      147        PCG       F         0.15E-01      0.0000028052       10.68
      148        PCG       F         0.13E-01      0.0000026727       10.75
      149        PCG       F         0.15E-01      0.0000027926       10.82
      150        PCG       F         0.11E-01      0.0000023147       10.90
      151        PCG       T         0.11E-01      0.0000020296       11.02
      152        PCG       F         0.12E-01      0.0000015937       11.09
      153        PCG       F         0.15E-01      0.0000013641       11.17
      154        PCG       F         0.15E-01      0.0000014032       11.24
      155        PCG       F         0.14E-01      0.0000013009       11.31
      156        PCG       F         0.14E-01      0.0000012421       11.38
      157        PCG       F         0.13E-01      0.0000010792       11.46
      158        PCG       F         0.13E-01      0.0000011076       11.53
      159        PCG       F         0.11E-01      0.0000009382       11.60
  The linear solver converged in  159 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   44 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0083292454        0.17
        2        PCG       F         0.20E-01      0.0125455940        0.24
        3        PCG       F         0.18E-01      0.0164142987        0.31
        4        PCG       F         0.16E-01      0.0208074012        0.38
        5        PCG       F         0.11E-01      0.0128064714        0.45
        6        PCG       F         0.92E-02      0.0067753158        0.53
        7        PCG       F         0.10E-01      0.0048268308        0.60
        8        PCG       F         0.14E-01      0.0052670686        0.67
        9        PCG       F         0.16E-01      0.0066161177        0.74
       10        PCG       F         0.15E-01      0.0057988400        0.81
       11        PCG       F         0.12E-01      0.0043976086        0.88
       12        PCG       F         0.12E-01      0.0036615333        0.95
       13        PCG       F         0.12E-01      0.0035071194        1.02
       14        PCG       F         0.16E-01      0.0044990055        1.10
       15        PCG       F         0.13E-01      0.0042366435        1.17
       16        PCG       F         0.15E-01      0.0030393833        1.24
       17        PCG       F         0.11E-01      0.0018098532        1.31
       18        PCG       F         0.14E-01      0.0017420438        1.38
       19        PCG       F         0.12E-01      0.0016527726        1.45
       20        PCG       F         0.12E-01      0.0015887262        1.52
       21        PCG       F         0.12E-01      0.0010469456        1.59
       22        PCG       F         0.11E-01      0.0006649389        1.66
       23        PCG       F         0.13E-01      0.0005300408        1.74
       24        PCG       F         0.14E-01      0.0004287955        1.81
       25        PCG       F         0.14E-01      0.0004757767        1.88
       26        PCG       F         0.11E-01      0.0003197604        1.95
       27        PCG       F         0.96E-02      0.0002177945        2.02
       28        PCG       F         0.12E-01      0.0001499612        2.09
       29        PCG       F         0.13E-01      0.0001211020        2.16
       30        PCG       F         0.14E-01      0.0001264046        2.23
       31        PCG       F         0.12E-01      0.0001047750        2.31
       32        PCG       F         0.11E-01      0.0000713597        2.38
       33        PCG       F         0.12E-01      0.0000720084        2.45
       34        PCG       F         0.12E-01      0.0000523195        2.52
       35        PCG       F         0.13E-01      0.0000477842        2.59
       36        PCG       F         0.13E-01      0.0000382414        2.66
       37        PCG       F         0.13E-01      0.0000379527        2.73
       38        PCG       F         0.10E-01      0.0000267400        2.80
       39        PCG       F         0.12E-01      0.0000237218        2.87
       40        PCG       F         0.12E-01      0.0000188451        2.95
       41        PCG       F         0.16E-01      0.0000214334        3.02
       42        PCG       F         0.13E-01      0.0000183743        3.09
       43        PCG       F         0.13E-01      0.0000176056        3.16
       44        PCG       F         0.13E-01      0.0000126727        3.23
       45        PCG       F         0.13E-01      0.0000123375        3.30
       46        PCG       F         0.15E-01      0.0000132531        3.37
       47        PCG       F         0.13E-01      0.0000104385        3.44
       48        PCG       F         0.13E-01      0.0000091441        3.52
       49        PCG       F         0.13E-01      0.0000075369        3.59
       50        PCG       F         0.13E-01      0.0000078007        3.66
       51        PCG       T         0.13E-01      0.0000077495        3.79
       52        PCG       F         0.13E-01      0.0000069621        3.86
       53        PCG       F         0.14E-01      0.0000060796        3.93
       54        PCG       F         0.14E-01      0.0000058748        4.00
       55        PCG       F         0.15E-01      0.0000064715        4.07
       56        PCG       F         0.14E-01      0.0000068262        4.14
       57        PCG       F         0.14E-01      0.0000079005        4.22
       58        PCG       F         0.12E-01      0.0000079391        4.29
       59        PCG       F         0.13E-01      0.0000075910        4.36
       60        PCG       F         0.16E-01      0.0000083711        4.43
       61        PCG       F         0.16E-01      0.0000093833        4.50
       62        PCG       F         0.17E-01      0.0000111281        4.57
       63        PCG       F         0.14E-01      0.0000113900        4.64
       64        PCG       F         0.17E-01      0.0000134237        4.71
       65        PCG       F         0.15E-01      0.0000141875        4.79
       66        PCG       F         0.16E-01      0.0000175210        4.86
       67        PCG       F         0.13E-01      0.0000157226        4.93
       68        PCG       F         0.14E-01      0.0000176215        5.00
       69        PCG       F         0.13E-01      0.0000154055        5.07
       70        PCG       F         0.14E-01      0.0000166701        5.14
       71        PCG       F         0.14E-01      0.0000197674        5.21
       72        PCG       F         0.14E-01      0.0000197304        5.28
       73        PCG       F         0.15E-01      0.0000206730        5.36
       74        PCG       F         0.14E-01      0.0000240001        5.43
       75        PCG       F         0.14E-01      0.0000248374        5.50
       76        PCG       F         0.15E-01      0.0000267875        5.57
       77        PCG       F         0.17E-01      0.0000303137        5.64
       78        PCG       F         0.15E-01      0.0000380268        5.71
       79        PCG       F         0.11E-01      0.0000329726        5.78
       80        PCG       F         0.16E-01      0.0000405263        5.85
       81        PCG       F         0.13E-01      0.0000349975        5.92
       82        PCG       F         0.15E-01      0.0000388436        6.00
       83        PCG       F         0.13E-01      0.0000315820        6.07
       84        PCG       F         0.16E-01      0.0000283953        6.14
       85        PCG       F         0.15E-01      0.0000243287        6.21
       86        PCG       F         0.15E-01      0.0000234787        6.28
       87        PCG       F         0.14E-01      0.0000208198        6.35
       88        PCG       F         0.14E-01      0.0000201538        6.42
       89        PCG       F         0.12E-01      0.0000187747        6.49
       90        PCG       F         0.12E-01      0.0000151698        6.57
       91        PCG       F         0.12E-01      0.0000135416        6.64
       92        PCG       F         0.15E-01      0.0000131193        6.71
       93        PCG       F         0.13E-01      0.0000110447        6.78
       94        PCG       F         0.14E-01      0.0000119970        6.85
       95        PCG       F         0.12E-01      0.0000121849        6.92
       96        PCG       F         0.13E-01      0.0000128050        6.99
       97        PCG       F         0.15E-01      0.0000148612        7.06
       98        PCG       F         0.13E-01      0.0000130366        7.14
       99        PCG       F         0.14E-01      0.0000120611        7.21
      100        PCG       F         0.16E-01      0.0000132804        7.28
      101        PCG       T         0.17E-01      0.0000150984        7.41
      102        PCG       F         0.14E-01      0.0000132220        7.48
      103        PCG       F         0.16E-01      0.0000111248        7.55
      104        PCG       F         0.14E-01      0.0000092496        7.62
      105        PCG       F         0.15E-01      0.0000105367        7.69
      106        PCG       F         0.13E-01      0.0000095366        7.76
      107        PCG       F         0.14E-01      0.0000111798        7.83
      108        PCG       F         0.11E-01      0.0000106973        7.90
      109        PCG       F         0.12E-01      0.0000084608        7.98
      110        PCG       F         0.13E-01      0.0000069955        8.05
      111        PCG       F         0.13E-01      0.0000064513        8.12
      112        PCG       F         0.17E-01      0.0000077703        8.19
      113        PCG       F         0.15E-01      0.0000070942        8.26
      114        PCG       F         0.15E-01      0.0000069009        8.33
      115        PCG       F         0.13E-01      0.0000063154        8.41
      116        PCG       F         0.14E-01      0.0000074314        8.48
      117        PCG       F         0.14E-01      0.0000087502        8.55
      118        PCG       F         0.12E-01      0.0000078158        8.62
      119        PCG       F         0.14E-01      0.0000062418        8.69
      120        PCG       F         0.13E-01      0.0000048963        8.76
      121        PCG       F         0.15E-01      0.0000049902        8.85
      122        PCG       F         0.17E-01      0.0000049014        8.92
      123        PCG       F         0.14E-01      0.0000043777        8.99
      124        PCG       F         0.15E-01      0.0000038235        9.06
      125        PCG       F         0.14E-01      0.0000033110        9.13
      126        PCG       F         0.13E-01      0.0000029305        9.20
      127        PCG       F         0.13E-01      0.0000031840        9.28
      128        PCG       F         0.12E-01      0.0000031674        9.35
      129        PCG       F         0.14E-01      0.0000026349        9.42
      130        PCG       F         0.13E-01      0.0000022249        9.49
      131        PCG       F         0.13E-01      0.0000023035        9.56
      132        PCG       F         0.13E-01      0.0000026472        9.63
      133        PCG       F         0.15E-01      0.0000028437        9.70
      134        PCG       F         0.12E-01      0.0000026146        9.77
      135        PCG       F         0.12E-01      0.0000020590        9.84
      136        PCG       F         0.15E-01      0.0000020831        9.92
      137        PCG       F         0.18E-01      0.0000029434        9.99
      138        PCG       F         0.12E-01      0.0000031577       10.06
      139        PCG       F         0.12E-01      0.0000028881       10.13
      140        PCG       F         0.12E-01      0.0000024714       10.20
      141        PCG       F         0.15E-01      0.0000021495       10.27
      142        PCG       F         0.15E-01      0.0000023670       10.34
      143        PCG       F         0.15E-01      0.0000024731       10.41
      144        PCG       F         0.15E-01      0.0000022729       10.48
      145        PCG       F         0.14E-01      0.0000019672       10.56
      146        PCG       F         0.16E-01      0.0000021498       10.63
      147        PCG       F         0.14E-01      0.0000022882       10.70
      148        PCG       F         0.14E-01      0.0000024178       10.77
      149        PCG       F         0.15E-01      0.0000030429       10.84
      150        PCG       F         0.11E-01      0.0000024713       10.91
      151        PCG       T         0.13E-01      0.0000023509       11.04
      152        PCG       F         0.13E-01      0.0000019816       11.11
      153        PCG       F         0.15E-01      0.0000020210       11.18
      154        PCG       F         0.15E-01      0.0000021832       11.25
      155        PCG       F         0.14E-01      0.0000021506       11.32
      156        PCG       F         0.15E-01      0.0000019887       11.40
      157        PCG       F         0.15E-01      0.0000018028       11.48
      158        PCG       F         0.16E-01      0.0000019216       11.55
      159        PCG       F         0.13E-01      0.0000018105       11.62
      160        PCG       F         0.11E-01      0.0000016426       11.69
      161        PCG       F         0.13E-01      0.0000013895       11.77
      162        PCG       F         0.15E-01      0.0000013541       11.84
      163        PCG       F         0.14E-01      0.0000013363       11.91
      164        PCG       F         0.13E-01      0.0000011568       11.98
      165        PCG       F         0.14E-01      0.0000009689       12.05
  The linear solver converged in  165 iterations.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   45 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0111229575        0.17
        2        PCG       F         0.20E-01      0.0167468167        0.24
        3        PCG       F         0.18E-01      0.0218879691        0.31
        4        PCG       F         0.16E-01      0.0277273908        0.38
        5        PCG       F         0.11E-01      0.0170377128        0.46
        6        PCG       F         0.92E-02      0.0090188653        0.53
        7        PCG       F         0.10E-01      0.0064538421        0.60
        8        PCG       F         0.14E-01      0.0070495999        0.67
        9        PCG       F         0.16E-01      0.0088443257        0.74
       10        PCG       F         0.15E-01      0.0077530306        0.81
       11        PCG       F         0.12E-01      0.0058700127        0.88
       12        PCG       F         0.12E-01      0.0048885173        0.95
       13        PCG       F         0.12E-01      0.0046819614        1.03
       14        PCG       F         0.16E-01      0.0060059369        1.10
       15        PCG       F         0.13E-01      0.0056559997        1.17
       16        PCG       F         0.15E-01      0.0040345400        1.24
       17        PCG       F         0.11E-01      0.0023772891        1.32
       18        PCG       F         0.15E-01      0.0021747731        1.39
       19        PCG       F         0.13E-01      0.0021266728        1.46
       20        PCG       F         0.13E-01      0.0022216001        1.53
       21        PCG       F         0.11E-01      0.0014247044        1.60
       22        PCG       F         0.10E-01      0.0009081098        1.67
       23        PCG       F         0.13E-01      0.0007115169        1.74
       24        PCG       F         0.14E-01      0.0005606390        1.81
       25        PCG       F         0.15E-01      0.0005931987        1.89
       26        PCG       F         0.12E-01      0.0003610814        1.96
       27        PCG       F         0.11E-01      0.0002972002        2.03
       28        PCG       F         0.11E-01      0.0002100302        2.10
       29        PCG       F         0.12E-01      0.0001645663        2.17
       30        PCG       F         0.14E-01      0.0001664791        2.24
       31        PCG       F         0.13E-01      0.0001367979        2.31
       32        PCG       F         0.12E-01      0.0000875467        2.38
       33        PCG       F         0.16E-01      0.0000880078        2.46
       34        PCG       F         0.13E-01      0.0000683075        2.53
       35        PCG       F         0.15E-01      0.0000621605        2.60
       36        PCG       F         0.13E-01      0.0000557371        2.67
       37        PCG       F         0.13E-01      0.0000468284        2.74
       38        PCG       F         0.11E-01      0.0000392207        2.81
       39        PCG       F         0.12E-01      0.0000310919        2.89
       40        PCG       F         0.13E-01      0.0000330690        2.96
       41        PCG       F         0.15E-01      0.0000321857        3.03
       42        PCG       F         0.13E-01      0.0000279551        3.10
       43        PCG       F         0.16E-01      0.0000262669        3.17
       44        PCG       F         0.12E-01      0.0000204927        3.24
       45        PCG       F         0.15E-01      0.0000235584        3.31
       46        PCG       F         0.15E-01      0.0000228241        3.38
       47        PCG       F         0.12E-01      0.0000186236        3.46
       48        PCG       F         0.14E-01      0.0000168799        3.53
       49        PCG       F         0.12E-01      0.0000154279        3.60
       50        PCG       F         0.14E-01      0.0000168292        3.67
       51        PCG       T         0.14E-01      0.0000169167        3.80
       52        PCG       F         0.13E-01      0.0000164767        3.87
       53        PCG       F         0.12E-01      0.0000153015        3.94
       54        PCG       F         0.13E-01      0.0000158234        4.01
       55        PCG       F         0.15E-01      0.0000175042        4.08
       56        PCG       F         0.14E-01      0.0000215908        4.15
       57        PCG       F         0.12E-01      0.0000221958        4.23
       58        PCG       F         0.13E-01      0.0000214858        4.30
       59        PCG       F         0.15E-01      0.0000231924        4.37
       60        PCG       F         0.16E-01      0.0000266321        4.44
       61        PCG       F         0.16E-01      0.0000318166        4.51
       62        PCG       F         0.16E-01      0.0000311441        4.58
       63        PCG       F         0.17E-01      0.0000380115        4.65
       64        PCG       F         0.16E-01      0.0000401031        4.72
       65        PCG       F         0.15E-01      0.0000450927        4.80
       66        PCG       F         0.15E-01      0.0000479865        4.87
       67        PCG       F         0.12E-01      0.0000458623        4.94
       68        PCG       F         0.14E-01      0.0000437478        5.01
       69        PCG       F         0.13E-01      0.0000421401        5.08
       70        PCG       F         0.14E-01      0.0000406022        5.15
       71        PCG       F         0.17E-01      0.0000440256        5.22
       72        PCG       F         0.16E-01      0.0000493064        5.29
       73        PCG       F         0.13E-01      0.0000535625        5.36
       74        PCG       F         0.13E-01      0.0000558726        5.44
       75        PCG       F         0.13E-01      0.0000546549        5.51
       76        PCG       F         0.14E-01      0.0000625636        5.58
       77        PCG       F         0.14E-01      0.0000587939        5.65
       78        PCG       F         0.17E-01      0.0000566455        5.72
       79        PCG       F         0.15E-01      0.0000627318        5.79
       80        PCG       F         0.15E-01      0.0000633871        5.86
       81        PCG       F         0.12E-01      0.0000582841        5.93
       82        PCG       F         0.15E-01      0.0000505518        6.01
       83        PCG       F         0.15E-01      0.0000466259        6.08
       84        PCG       F         0.13E-01      0.0000424236        6.15
       85        PCG       F         0.12E-01      0.0000369110        6.22
       86        PCG       F         0.12E-01      0.0000340591        6.29
       87        PCG       F         0.12E-01      0.0000286080        6.36
       88        PCG       F         0.14E-01      0.0000256907        6.43
       89        PCG       F         0.14E-01      0.0000242936        6.50
       90        PCG       F         0.12E-01      0.0000208858        6.57
       91        PCG       F         0.12E-01      0.0000212276        6.65
       92        PCG       F         0.13E-01      0.0000194176        6.72
       93        PCG       F         0.13E-01      0.0000161758        6.79
       94        PCG       F         0.16E-01      0.0000170165        6.87
       95        PCG       F         0.15E-01      0.0000179413        6.94
       96        PCG       F         0.15E-01      0.0000210440        7.01
       97        PCG       F         0.16E-01      0.0000214053        7.09
       98        PCG       F         0.14E-01      0.0000213426        7.16
       99        PCG       F         0.13E-01      0.0000221271        7.23
      100        PCG       F         0.12E-01      0.0000242077        7.31
      101        PCG       T         0.14E-01      0.0000243063        7.44
      102        PCG       F         0.13E-01      0.0000201876        7.51
      103        PCG       F         0.15E-01      0.0000164396        7.58
      104        PCG       F         0.14E-01      0.0000134204        7.66
      105        PCG       F         0.16E-01      0.0000150189        7.73
      106        PCG       F         0.13E-01      0.0000133461        7.80
      107        PCG       F         0.15E-01      0.0000151324        7.87
      108        PCG       F         0.12E-01      0.0000151204        7.94
      109        PCG       F         0.11E-01      0.0000115761        8.01
      110        PCG       F         0.13E-01      0.0000093405        8.08
      111        PCG       F         0.13E-01      0.0000086482        8.15
      112        PCG       F         0.16E-01      0.0000102735        8.22
      113        PCG       F         0.14E-01      0.0000091832        8.30
      114        PCG       F         0.15E-01      0.0000086823        8.37
      115        PCG       F         0.13E-01      0.0000078514        8.44
      116        PCG       F         0.15E-01      0.0000089032        8.51
      117        PCG       F         0.17E-01      0.0000096612        8.58
      118        PCG       F         0.15E-01      0.0000090809        8.65
      119        PCG       F         0.14E-01      0.0000068371        8.72
      120        PCG       F         0.14E-01      0.0000059531        8.79
      121        PCG       F         0.16E-01      0.0000070043        8.86
      122        PCG       F         0.14E-01      0.0000062208        8.94
      123        PCG       F         0.13E-01      0.0000064979        9.01
      124        PCG       F         0.12E-01      0.0000054300        9.08
      125        PCG       F         0.12E-01      0.0000046701        9.15
      126        PCG       F         0.13E-01      0.0000040732        9.22
      127        PCG       F         0.16E-01      0.0000042619        9.29
      128        PCG       F         0.17E-01      0.0000049508        9.36
      129        PCG       F         0.13E-01      0.0000043755        9.43
      130        PCG       F         0.13E-01      0.0000039973        9.51
      131        PCG       F         0.15E-01      0.0000041537        9.58
      132        PCG       F         0.20E-01      0.0000058266        9.65
      133        PCG       F         0.13E-01      0.0000060869        9.72
      134        PCG       F         0.11E-01      0.0000052633        9.79
      135        PCG       F         0.13E-01      0.0000049855        9.86
      136        PCG       F         0.15E-01      0.0000064699        9.93
      137        PCG       F         0.16E-01      0.0000069637       10.01
      138        PCG       F         0.16E-01      0.0000074914       10.08
      139        PCG       F         0.13E-01      0.0000066127       10.15
      140        PCG       F         0.16E-01      0.0000061334       10.22
      141        PCG       F         0.15E-01      0.0000068686       10.29
      142        PCG       F         0.14E-01      0.0000081360       10.36
      143        PCG       F         0.12E-01      0.0000079726       10.43
      144        PCG       F         0.13E-01      0.0000067592       10.50
      145        PCG       F         0.13E-01      0.0000067084       10.57
      146        PCG       F         0.14E-01      0.0000069716       10.65
      147        PCG       F         0.14E-01      0.0000077236       10.72
      148        PCG       F         0.12E-01      0.0000088939       10.79
      149        PCG       F         0.14E-01      0.0000086021       10.86
      150        PCG       F         0.13E-01      0.0000073966       10.93
      151        PCG       T         0.15E-01      0.0000068811       11.06
      152        PCG       F         0.14E-01      0.0000069300       11.13
      153        PCG       F         0.13E-01      0.0000070201       11.20
      154        PCG       F         0.14E-01      0.0000075252       11.27
      155        PCG       F         0.13E-01      0.0000077232       11.35
      156        PCG       F         0.12E-01      0.0000070124       11.42
      157        PCG       F         0.14E-01      0.0000060689       11.49
      158        PCG       F         0.16E-01      0.0000060383       11.56
      159        PCG       F         0.15E-01      0.0000051662       11.63
      160        PCG       F         0.15E-01      0.0000049632       11.71
      161        PCG       F         0.14E-01      0.0000052660       11.78
      162        PCG       F         0.13E-01      0.0000050258       11.85
      163        PCG       F         0.13E-01      0.0000050812       11.92
      164        PCG       F         0.11E-01      0.0000045085       11.99
      165        PCG       F         0.13E-01      0.0000036468       12.06
      166        PCG       F         0.18E-01      0.0000043782       12.13
      167        PCG       F         0.16E-01      0.0000045859       12.21
      168        PCG       F         0.13E-01      0.0000049707       12.28
      169        PCG       F         0.12E-01      0.0000042378       12.35
      170        PCG       F         0.12E-01      0.0000034474       12.42
      171        PCG       F         0.15E-01      0.0000038344       12.49
      172        PCG       F         0.15E-01      0.0000037949       12.56
      173        PCG       F         0.16E-01      0.0000039617       12.63
      174        PCG       F         0.14E-01      0.0000036298       12.70
      175        PCG       F         0.15E-01      0.0000036760       12.78
      176        PCG       F         0.12E-01      0.0000038589       12.85
      177        PCG       F         0.14E-01      0.0000037435       12.92
      178        PCG       F         0.12E-01      0.0000034139       12.99
      179        PCG       F         0.15E-01      0.0000038640       13.06
      180        PCG       F         0.13E-01      0.0000028344       13.13
      181        PCG       F         0.15E-01      0.0000027085       13.20
      182        PCG       F         0.15E-01      0.0000027278       13.27
      183        PCG       F         0.17E-01      0.0000032965       13.35
      184        PCG       F         0.14E-01      0.0000035924       13.42
      185        PCG       F         0.10E-01      0.0000024598       13.49
      186        PCG       F         0.12E-01      0.0000021379       13.56
      187        PCG       F         0.14E-01      0.0000024071       13.63
      188        PCG       F         0.13E-01      0.0000025623       13.70
      189        PCG       F         0.17E-01      0.0000028904       13.77
      190        PCG       F         0.13E-01      0.0000028532       13.84
      191        PCG       F         0.11E-01      0.0000021946       13.91
      192        PCG       F         0.12E-01      0.0000021465       13.99
      193        PCG       F         0.12E-01      0.0000018831       14.06
      194        PCG       F         0.16E-01      0.0000018970       14.13
      195        PCG       F         0.16E-01      0.0000018599       14.20
      196        PCG       F         0.12E-01      0.0000013091       14.27
      197        PCG       F         0.13E-01      0.0000010574       14.35
      198        PCG       F         0.14E-01      0.0000010470       14.42
      199        PCG       F         0.15E-01      0.0000010957       14.49
      200        PCG       F         0.13E-01      0.0000010298       14.56
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   46 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1970583078        0.17
        2        PCG       F         0.20E-01      0.2968844271        0.24
        3        PCG       F         0.18E-01      0.3880780907        0.31
        4        PCG       F         0.16E-01      0.4906050425        0.38
        5        PCG       F         0.11E-01      0.3009428194        0.45
        6        PCG       F         0.92E-02      0.1599609276        0.53
        7        PCG       F         0.10E-01      0.1146842292        0.60
        8        PCG       F         0.14E-01      0.1249937845        0.67
        9        PCG       F         0.16E-01      0.1566206968        0.74
       10        PCG       F         0.15E-01      0.1370858857        0.81
       11        PCG       F         0.12E-01      0.1041875372        0.88
       12        PCG       F         0.12E-01      0.0867629067        0.95
       13        PCG       F         0.12E-01      0.0828699526        1.03
       14        PCG       F         0.16E-01      0.1062029667        1.10
       15        PCG       F         0.13E-01      0.1000956848        1.17
       16        PCG       F         0.15E-01      0.0710217893        1.24
       17        PCG       F         0.11E-01      0.0418038249        1.31
       18        PCG       F         0.15E-01      0.0376485101        1.38
       19        PCG       F         0.14E-01      0.0357464707        1.45
       20        PCG       F         0.14E-01      0.0372304683        1.52
       21        PCG       F         0.11E-01      0.0243167408        1.59
       22        PCG       F         0.96E-02      0.0166547906        1.67
       23        PCG       F         0.12E-01      0.0126567143        1.74
       24        PCG       F         0.13E-01      0.0098201386        1.81
       25        PCG       F         0.15E-01      0.0102436471        1.88
       26        PCG       F         0.12E-01      0.0059758177        1.95
       27        PCG       F         0.12E-01      0.0048309714        2.02
       28        PCG       F         0.11E-01      0.0035592068        2.09
       29        PCG       F         0.12E-01      0.0028381878        2.16
       30        PCG       F         0.14E-01      0.0028546686        2.24
       31        PCG       F         0.12E-01      0.0023510492        2.31
       32        PCG       F         0.11E-01      0.0014834666        2.38
       33        PCG       F         0.15E-01      0.0015046046        2.45
       34        PCG       F         0.12E-01      0.0011222656        2.52
       35        PCG       F         0.14E-01      0.0010150170        2.59
       36        PCG       F         0.12E-01      0.0007976753        2.66
       37        PCG       F         0.15E-01      0.0006504316        2.73
       38        PCG       F         0.12E-01      0.0005030007        2.81
       39        PCG       F         0.14E-01      0.0003789714        2.88
       40        PCG       F         0.15E-01      0.0004081338        2.95
       41        PCG       F         0.14E-01      0.0003735218        3.02
       42        PCG       F         0.13E-01      0.0003302646        3.09
       43        PCG       F         0.14E-01      0.0002848763        3.16
       44        PCG       F         0.10E-01      0.0002186417        3.23
       45        PCG       F         0.12E-01      0.0002202008        3.30
       46        PCG       F         0.14E-01      0.0001934990        3.38
       47        PCG       F         0.12E-01      0.0001403775        3.45
       48        PCG       F         0.13E-01      0.0001171377        3.52
       49        PCG       F         0.11E-01      0.0000948869        3.59
       50        PCG       F         0.12E-01      0.0000903206        3.66
       51        PCG       T         0.12E-01      0.0000788949        3.79
       52        PCG       F         0.12E-01      0.0000653101        3.86
       53        PCG       F         0.12E-01      0.0000495109        3.93
       54        PCG       F         0.13E-01      0.0000423386        4.00
       55        PCG       F         0.15E-01      0.0000381494        4.07
       56        PCG       F         0.16E-01      0.0000374014        4.15
       57        PCG       F         0.15E-01      0.0000339135        4.22
       58        PCG       F         0.14E-01      0.0000305406        4.29
       59        PCG       F         0.15E-01      0.0000303027        4.36
       60        PCG       F         0.14E-01      0.0000305639        4.43
       61        PCG       F         0.14E-01      0.0000371214        4.50
       62        PCG       F         0.11E-01      0.0000309002        4.57
       63        PCG       F         0.14E-01      0.0000330012        4.64
       64        PCG       F         0.15E-01      0.0000322978        4.72
       65        PCG       F         0.14E-01      0.0000345895        4.79
       66        PCG       F         0.16E-01      0.0000349704        4.86
       67        PCG       F         0.13E-01      0.0000346061        4.93
       68        PCG       F         0.14E-01      0.0000329213        5.00
       69        PCG       F         0.12E-01      0.0000340328        5.07
       70        PCG       F         0.12E-01      0.0000313161        5.14
       71        PCG       F         0.16E-01      0.0000338683        5.21
       72        PCG       F         0.15E-01      0.0000389789        5.28
       73        PCG       F         0.13E-01      0.0000399489        5.36
       74        PCG       F         0.15E-01      0.0000443088        5.43
       75        PCG       F         0.16E-01      0.0000484868        5.50
       76        PCG       F         0.16E-01      0.0000647742        5.57
       77        PCG       F         0.13E-01      0.0000704606        5.64
       78        PCG       F         0.16E-01      0.0000798152        5.71
       79        PCG       F         0.13E-01      0.0000983523        5.78
       80        PCG       F         0.15E-01      0.0001144131        5.85
       81        PCG       F         0.14E-01      0.0001126273        5.93
       82        PCG       F         0.19E-01      0.0001271348        6.00
       83        PCG       F         0.17E-01      0.0001395953        6.07
       84        PCG       F         0.15E-01      0.0001424534        6.14
       85        PCG       F         0.14E-01      0.0001359890        6.21
       86        PCG       F         0.15E-01      0.0001436028        6.28
       87        PCG       F         0.12E-01      0.0001464839        6.35
       88        PCG       F         0.12E-01      0.0001311992        6.42
       89        PCG       F         0.13E-01      0.0001181452        6.49
       90        PCG       F         0.13E-01      0.0000934867        6.57
       91        PCG       F         0.14E-01      0.0001041213        6.64
       92        PCG       F         0.12E-01      0.0000921311        6.71
       93        PCG       F         0.11E-01      0.0000723305        6.78
       94        PCG       F         0.14E-01      0.0000681346        6.85
       95        PCG       F         0.13E-01      0.0000652213        6.92
       96        PCG       F         0.14E-01      0.0000690078        6.99
       97        PCG       F         0.16E-01      0.0000655960        7.06
       98        PCG       F         0.15E-01      0.0000601294        7.14
       99        PCG       F         0.15E-01      0.0000589053        7.21
      100        PCG       F         0.15E-01      0.0000739158        7.28
      101        PCG       T         0.13E-01      0.0000772788        7.41
      102        PCG       F         0.11E-01      0.0000659020        7.48
      103        PCG       F         0.14E-01      0.0000511917        7.55
      104        PCG       F         0.13E-01      0.0000404389        7.62
      105        PCG       F         0.15E-01      0.0000452071        7.69
      106        PCG       F         0.12E-01      0.0000394827        7.76
      107        PCG       F         0.14E-01      0.0000432106        7.83
      108        PCG       F         0.12E-01      0.0000404840        7.90
      109        PCG       F         0.13E-01      0.0000323894        7.97
      110        PCG       F         0.14E-01      0.0000260488        8.05
      111        PCG       F         0.13E-01      0.0000237964        8.12
      112        PCG       F         0.16E-01      0.0000283629        8.19
      113        PCG       F         0.14E-01      0.0000257750        8.26
      114        PCG       F         0.16E-01      0.0000243600        8.33
      115        PCG       F         0.14E-01      0.0000221315        8.40
      116        PCG       F         0.16E-01      0.0000264288        8.47
      117        PCG       F         0.17E-01      0.0000312130        8.54
      118        PCG       F         0.16E-01      0.0000328718        8.61
      119        PCG       F         0.14E-01      0.0000262836        8.69
      120        PCG       F         0.14E-01      0.0000231796        8.76
      121        PCG       F         0.17E-01      0.0000285288        8.83
      122        PCG       F         0.15E-01      0.0000267216        8.90
      123        PCG       F         0.14E-01      0.0000295788        8.97
      124        PCG       F         0.11E-01      0.0000246003        9.04
      125        PCG       F         0.12E-01      0.0000208717        9.11
      126        PCG       F         0.13E-01      0.0000175958        9.19
      127        PCG       F         0.15E-01      0.0000173008        9.26
      128        PCG       F         0.16E-01      0.0000199377        9.33
      129        PCG       F         0.11E-01      0.0000174227        9.40
      130        PCG       F         0.11E-01      0.0000130494        9.47
      131        PCG       F         0.14E-01      0.0000119403        9.54
      132        PCG       F         0.15E-01      0.0000153489        9.61
      133        PCG       F         0.14E-01      0.0000129760        9.68
      134        PCG       F         0.15E-01      0.0000103603        9.75
      135        PCG       F         0.15E-01      0.0000091818        9.83
      136        PCG       F         0.15E-01      0.0000114875        9.90
      137        PCG       F         0.15E-01      0.0000118017        9.97
      138        PCG       F         0.15E-01      0.0000128716       10.04
      139        PCG       F         0.11E-01      0.0000108157       10.11
      140        PCG       F         0.13E-01      0.0000099900       10.19
      141        PCG       F         0.12E-01      0.0000086141       10.26
      142        PCG       F         0.15E-01      0.0000088958       10.33
      143        PCG       F         0.16E-01      0.0000091566       10.40
      144        PCG       F         0.14E-01      0.0000081513       10.47
      145        PCG       F         0.13E-01      0.0000080510       10.54
      146        PCG       F         0.13E-01      0.0000082367       10.62
      147        PCG       F         0.13E-01      0.0000086031       10.69
      148        PCG       F         0.13E-01      0.0000087634       10.76
      149        PCG       F         0.18E-01      0.0000095796       10.83
      150        PCG       F         0.15E-01      0.0000091079       10.90
      151        PCG       T         0.16E-01      0.0000086670       11.03
      152        PCG       F         0.16E-01      0.0000089683       11.10
      153        PCG       F         0.16E-01      0.0000099900       11.17
      154        PCG       F         0.16E-01      0.0000114376       11.24
      155        PCG       F         0.15E-01      0.0000120686       11.31
      156        PCG       F         0.15E-01      0.0000122082       11.38
      157        PCG       F         0.15E-01      0.0000142300       11.46
      158        PCG       F         0.13E-01      0.0000158400       11.53
      159        PCG       F         0.11E-01      0.0000138980       11.60
      160        PCG       F         0.14E-01      0.0000127574       11.67
      161        PCG       F         0.15E-01      0.0000142544       11.74
      162        PCG       F         0.13E-01      0.0000143794       11.81
      163        PCG       F         0.14E-01      0.0000129326       11.88
      164        PCG       F         0.16E-01      0.0000117973       11.95
      165        PCG       F         0.14E-01      0.0000137342       12.03
      166        PCG       F         0.13E-01      0.0000158995       12.11
      167        PCG       F         0.12E-01      0.0000145289       12.18
      168        PCG       F         0.13E-01      0.0000153175       12.25
      169        PCG       F         0.13E-01      0.0000125326       12.32
      170        PCG       F         0.13E-01      0.0000108911       12.39
      171        PCG       F         0.15E-01      0.0000122779       12.46
      172        PCG       F         0.12E-01      0.0000121270       12.53
      173        PCG       F         0.13E-01      0.0000117562       12.61
      174        PCG       F         0.13E-01      0.0000101959       12.68
      175        PCG       F         0.15E-01      0.0000091382       12.75
      176        PCG       F         0.13E-01      0.0000095854       12.82
      177        PCG       F         0.14E-01      0.0000082082       12.89
      178        PCG       F         0.13E-01      0.0000081473       12.96
      179        PCG       F         0.14E-01      0.0000095723       13.03
      180        PCG       F         0.10E-01      0.0000065652       13.10
      181        PCG       F         0.13E-01      0.0000056182       13.18
      182        PCG       F         0.14E-01      0.0000053043       13.25
      183        PCG       F         0.16E-01      0.0000059368       13.32
      184        PCG       F         0.16E-01      0.0000061426       13.39
      185        PCG       F         0.11E-01      0.0000046435       13.46
      186        PCG       F         0.12E-01      0.0000038499       13.53
      187        PCG       F         0.14E-01      0.0000040844       13.60
      188        PCG       F         0.13E-01      0.0000047287       13.68
      189        PCG       F         0.16E-01      0.0000051921       13.75
      190        PCG       F         0.15E-01      0.0000054367       13.82
      191        PCG       F         0.12E-01      0.0000043802       13.89
      192        PCG       F         0.15E-01      0.0000045956       13.96
      193        PCG       F         0.14E-01      0.0000051347       14.03
      194        PCG       F         0.14E-01      0.0000055953       14.10
      195        PCG       F         0.16E-01      0.0000058783       14.17
      196        PCG       F         0.11E-01      0.0000046118       14.25
      197        PCG       F         0.12E-01      0.0000038838       14.32
      198        PCG       F         0.13E-01      0.0000040983       14.39
      199        PCG       F         0.14E-01      0.0000042927       14.46
      200        PCG       F         0.13E-01      0.0000040822       14.53
  The linear solver didn't converge! Maximum number of iterations reached.
         Store the psi1 vector for the calculation of the response current density 

 LINRES| Writing response functions to the restart file <cp2k-RESTART-nmr_dxp-1.lr>
         Response to the perturbation operator (dk-dl)xp for -state-   47 in dir. x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.3272108683        0.17
        2        PCG       F         0.20E-01      0.4925743974        0.24
        3        PCG       F         0.18E-01      0.6438741227        0.31
        4        PCG       F         0.16E-01      0.8164548884        0.38
        5        PCG       F         0.11E-01      0.5020830386        0.45
        6        PCG       F         0.92E-02      0.2652656510        0.53
        7        PCG       F         0.10E-01      0.1896049195        0.60
        8        PCG       F         0.14E-01      0.2074056645        0.67
        9        PCG       F         0.16E-01      0.2603732832        0.74
       10        PCG       F         0.15E-01      0.2282413712        0.81
       11        PCG       F         0.12E-01      0.1726961135        0.88
       12        PCG       F         0.12E-01      0.1438733155        0.95
       13        PCG       F         0.12E-01      0.1376366999        1.02
       14        PCG       F         0.16E-01      0.1765405413        1.09
       15        PCG       F         0.13E-01      0.1663838718        1.17
       16        PCG       F         0.15E-01      0.1186802169        1.24
       17        PCG       F         0.11E-01      0.0699127482        1.31
       18        PCG       F         0.15E-01      0.0638968141        1.38
       19        PCG       F         0.13E-01      0.0625346592        1.45
       20        PCG       F         0.13E-01      0.0653904469        1.52
       21        PCG       F         0.11E-01      0.0419080557        1.59
       22        PCG       F         0.10E-01      0.0267545091        1.66
       23        PCG       F         0.13E-01      0.0209668032        1.74
       24        PCG       F         0.14E-01      0.0165406074        1.81
       25        PCG       F         0.15E-01      0.0175420208        1.88
       26        PCG       F         0.12E-01      0.0107237906        1.95
       27        PCG       F         0.11E-01      0.0087436774        2.02
       28        PCG       F         0.11E-01      0.0061612138        2.09
       29        PCG       F         0.12E-01      0.0048741246        2.16
       30        PCG       F         0.14E-01      0.0049855020        2.23
       31        PCG       F         0.12E-01      0.0041077857        2.31
       32        PCG       F         0.12E-01      0.0026398200        2.38
       33        PCG       F         0.15E-01      0.0027337701        2.45
       34        PCG       F         0.12E-01      0.0021079883        2.52
       35        PCG       F         0.14E-01      0.0019689581        2.59
       36        PCG       F         0.12E-01      0.0016006186        2.66
       37        PCG       F         0.15E-01      0.0013584870        2.74
       38        PCG       F         0.12E-01      0.0010970923        2.81
       39        PCG       F         0.14E-01      0.0009108606        2.88
       40        PCG       F         0.14E-01      0.0010552779        2.95
       41        PCG       F         0.13E-01      0.0010444049        3.02
       42        PCG       F         0.12E-01      0.0008829362        3.09
       43        PCG       F         0.14E-01      0.0008679191        3.16
       44        PCG       F         0.12E-01      0.0006324831        3.24
       45        PCG       F         0.15E-01      0.0007007582        3.31
       46        PCG       F         0.16E-01      0.0007070137        3.38
       47        PCG       F         0.13E-01      0.0005690101        3.45
       48        PCG       F         0.14E-01      0.0005401132        3.52
       49        PCG       F         0.12E-01      0.0005015915        3.59
       50        PCG       F         0.13E-01      0.0005508657        3.67
       51        PCG       T         0.13E-01      0.0005450397        3.79
       52        PCG       F         0.13E-01      0.0005178394        3.86
       53        PCG       F         0.13E-01      0.0004708513        3.94
       54        PCG       F         0.14E-01      0.0005029972        4.01
       55        PCG       F         0.15E-01      0.0005952297        4.08
       56        PCG       F         0.13E-01      0.0006777855        4.15
       57        PCG       F         0.14E-01      0.0006728532        4.22
       58        PCG       F         0.15E-01      0.0006818863        4.29
       59        PCG       F         0.16E-01      0.0007525919        4.36
       60        PCG       F         0.17E-01      0.0008705806        4.44
       61        PCG       F         0.16E-01      0.0010438996        4.51
       62        PCG       F         0.16E-01      0.0010217757        4.58
       63        PCG       F         0.17E-01      0.0012460955        4.65
       64        PCG       F         0.15E-01      0.0013182794        4.72
       65        PCG       F         0.14E-01      0.0014839708        4.79
       66        PCG       F         0.14E-01      0.0015941681        4.86
       67        PCG       F         0.12E-01      0.0014568698        4.93
       68        PCG       F         0.14E-01      0.0014026901        5.00
       69        PCG       F         0.13E-01      0.0013407027        5.08
       70        PCG       F         0.14E-01      0.0012997297        5.15
       71        PCG       F         0.17E-01      0.0014276805        5.22
       72        PCG       F         0.16E-01      0.0016507919        5.29
       73        PCG       F         0.12E-01      0.0017241696        5.36
       74        PCG       F         0.13E-01      0.0017259434        5.43
       75        PCG       F         0.14E-01      0.0017075964        5.50
       76        PCG       F         0.15E-01      0.0019688491        5.57
       77        PCG       F         0.14E-01      0.0018678623        5.64
       78        PCG       F         0.17E-01      0.0017669769        5.72
       79        PCG       F         0.15E-01      0.0019505815        5.79
       80        PCG       F         0.16E-01      0.0018954448        5.86
       81        PCG       F         0.12E-01      0.0020347409        5.93
       82        PCG       F         0.13E-01      0.0017330188        6.00
       83        PCG       F         0.13E-01      0.0016166364        6.07
       84        PCG       F         0.12E-01      0.0014409880        6.14
       85        PCG       F         0.12E-01      0.0011737806        6.21
       86        PCG       F         0.13E-01      0.0010896356        6.29
       87        PCG       F         0.13E-01      0.0009394387        6.36
       88        PCG       F         0.15E-01      0.0008572933        6.43
       89        PCG       F         0.14E-01      0.0008011015        6.50
       90        PCG       F         0.14E-01      0.0006592411        6.57
       91        PCG       F         0.14E-01      0.0007735777        6.64
       92        PCG       F         0.12E-01      0.0007427802        6.71
       93        PCG       F         0.11E-01      0.0006285695        6.78
       94        PCG       F         0.14E-01      0.0006491010        6.85
       95        PCG       F         0.14E-01      0.0006881219        6.93
       96        PCG       F         0.15E-01      0.0008017351        7.00
       97        PCG       F         0.17E-01      0.0008236732        7.07
       98        PCG       F         0.15E-01      0.0008033820        7.14
       99        PCG       F         0.14E-01      0.0008321047        7.21
      100        PCG       F         0.13E-01      0.0009929980        7.28
      101        PCG       T         0.13E-01      0.0009958113        7.41
      102        PCG       F         0.13E-01      0.0008182107        7.48
      103        PCG       F         0.15E-01      0.0006751053        7.55
      104        PCG       F         0.13E-01      0.0005858735        7.62
      105        PCG       F         0.12E-01      0.0006575052        7.69
      106        PCG       F         0.12E-01      0.0005541798        7.77
      107        PCG       F         0.14E-01      0.0005898765        7.84
      108        PCG       F         0.14E-01      0.0005338427        7.91
      109        PCG       F         0.15E-01      0.0004421282        7.98
      110        PCG       F         0.14E-01      0.0003683554        8.05
      111        PCG       F         0.14E-01      0.0003461451        8.12
      112        PCG       F         0.17E-01      0.0004126077        8.19
      113        PCG       F         0.14E-01      0.0003666869        8.26
      114        PCG       F         0.15E-01      0.0003427415        8.34
      115        PCG       F         0.13E-01      0.0003098916        8.41
      116        PCG       F         0.15E-01      0.0003510107        8.48
      117        PCG       F         0.17E-01      0.0003756275        8.55
      118        PCG       F         0.15E-01      0.0003483238        8.62
      119        PCG       F         0.13E-01      0.0002600782        8.69
      120        PCG       F         0.14E-01      0.0002264457        8.76
      121        PCG       F         0.16E-01      0.0002711555        8.83
      122        PCG       F         0.13E-01      0.0002468147        8.90
      123        PCG       F         0.12E-01      0.0002341703        8.98
      124        PCG       F         0.13E-01      0.0001895680        9.05
      125        PCG       F         0.14E-01      0.0001638717        9.12
      126        PCG       F         0.14E-01      0.0001446377        9.19
      127        PCG       F         0.16E-01      0.0001503789        9.26
      128        PCG       F         0.17E-01      0.0001711560        9.33
      129        PCG       F         0.14E-01      0.0001546886        9.40
      130        PCG       F         0.12E-01      0.0001471163        9.47
      131        PCG       F         0.14E-01      0.0001522656        9.54
      132        PCG       F         0.16E-01      0.0002179281        9.62
      133        PCG       F         0.12E-01      0.0001921232        9.69
      134        PCG       F         0.14E-01      0.0001632298        9.76
      135        PCG       F         0.15E-01      0.0001651818        9.83
      136        PCG       F         0.14E-01      0.0002198452        9.90
      137        PCG       F         0.14E-01      0.0002490590        9.97
      138        PCG       F         0.13E-01      0.0002608777       10.04
      139        PCG       F         0.13E-01      0.0002060646       10.11
      140        PCG       F         0.15E-01      0.0002112077       10.19
      141        PCG       F         0.13E-01      0.0001884410       10.26
      142        PCG       F         0.16E-01      0.0002069780       10.33
      143        PCG       F         0.16E-01      0.0002189466       10.40
      144        PCG       F         0.14E-01      0.0001994480       10.47
      145        PCG       F         0.13E-01      0.0001994995       10.54
      146        PCG       F         0.13E-01      0.0002075105       10.61
      147        PCG       F         0.13E-01      0.0002221284       10.69
      148        PCG       F         0.13E-01      0.0002317003       10.76
      149        PCG       F         0.16E-01      0.0002382153       10.83
      150        PCG       F         0.13E-01      0.0002052067       10.90
      151        PCG       T         0.15E-01      0.0001931656       11.03
      152        PCG       F         0.13E-01      0.0002010377       11.10
      153        PCG       F         0.12E-01      0.0001996440       11.17
      154        PCG       F         0.13E-01      0.0002052203       11.24
      155        PCG       F         0.13E-01      0.0002012895       11.31
      156        PCG       F         0.13E-01      0.0001847114       11.39
      157        PCG       F         0.14E-01      0.0001632777       11.47
      158        PCG       F         0.16E-01      0.0001647513       11.55
      159        PCG       F         0.15E-01