[CP2K-user] [CP2K:16372] Problems Running NEB
ASSIDUO Network
lenardcarroll27 at gmail.com
Tue Dec 14 06:42:52 UTC 2021
Hi there, I am trying to use the following input file (attached) to run a
NEB Band calculation, but I am not getting the positions outputted, on top
of that, I am getting the following error. I would appreciate any help to
resolve this issue.
remove mkl/2017.4 (LD_LIBRARY_PATH)
remove impi/2017.4 (PATH, MANPATH, LD_LIBRARY_PATH)
load mkl/2018.4 (LD_LIBRARY_PATH)
load impi/2018.4 (PATH, MANPATH, LD_LIBRARY_PATH)
Set INTEL compilers as MPI wrappers backend
load boost/1.71.0 (LD_LIBRARY_PATH, LIBRARY_PATH, C_INCLUDE_PATH,
CPLUS_INCLUDE_PATH, BOOST_ROOT)
load LIBINT/2.6.0 (LD_LIBRARY_PATH, LIBRARY_PATH, C_INCLUDE_PATH,
CPLUS_INCLUDE_PATH)
load cp2k/7.1 (PATH, LD_LIBRARY_PATH)
slurmstepd: error: Detected 2 oom-kill event(s) in step 19115868.0 cgroup.
srun: error: s05r2b48: task 1: Out Of Memory
srun: Terminating job step 19115868.0
slurmstepd: error: *** STEP 19115868.0 ON s05r2b43 CANCELLED AT
2021-12-13T11:26:50 ***
slurmstepd: error: Detected 6 oom-kill event(s) in step 19115868.0 cgroup.
[mpiexec at s05r2b43] control_cb (../../pm/pmiserv/pmiserv_cb.c:863):
connection to proxy 0 at host s05r2b43 failed
[mpiexec at s05r2b43] HYDT_dmxu_poll_wait_for_event
(../../tools/demux/demux_poll.c:76): callback returned error status
[mpiexec at s05r2b43] HYD_pmci_wait_for_completion
(../../pm/pmiserv/pmiserv_pmci.c:520): error waiting for event
[mpiexec at s05r2b43] main (../../ui/mpich/mpiexec.c:1157): process manager
error waiting for completion
real 4m9.730s
user 0m0.026s
sys 0m0.055s
slurmstepd: error: Detected 6 oom-kill event(s) in step 19115868.batch
cgroup.
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130
i = 59, E = -1163.2945777241
C -0.0029803075 -0.0049405997 0.0000000000
C 1.2317326979 2.1339349755 0.0000000000
C 2.4661606123 -0.0049384371 0.0000000000
C 2.4667504718 1.4212916003 0.0000000000
C 2.4660642350 4.2724969750 0.0000000000
C 3.7008740566 2.1339370103 0.0000000000
C 3.7011056877 3.5599214136 0.0000000000
C 3.7002956351 6.4110457108 0.0000000000
C 4.9353033188 -0.0049371753 0.0000000000
C 4.9358925231 1.4212933040 0.0000000000
C 4.9352056475 4.2724990188 0.0000000000
C 4.9353323334 5.6984417415 0.0000000000
C 4.9350085675 8.5499207350 0.0000000000
C 6.1700170251 2.1339381921 0.0000000000
C 6.1702478322 3.5599230660 0.0000000000
C 6.1694365761 6.4110478714 0.0000000000
C 6.1700263601 7.8372775565 0.0000000000
C 6.1693400365 10.6884828272 0.0000000000
C 7.4044486646 -0.0049372616 0.0000000000
C 7.4050367675 1.4212938311 0.0000000000
C 7.4043485601 4.2725002464 0.0000000000
C 7.4044741226 5.6984434777 0.0000000000
C 7.4041499098 8.5499227636 0.0000000000
C 7.4043814772 9.9759071227 0.0000000000
C 8.6391623881 2.1339380754 0.0000000000
C 8.6393920330 3.5599235912 0.0000000000
C 8.6385792489 6.4110491156 0.0000000000
C 8.6391683804 7.8372792406 0.0000000000
C 8.6384814260 10.6884848638 0.0000000000
C 8.6386081547 12.1144278900 0.0000000000
C 9.8735964868 -0.0049386677 0.0000000000
C 9.8741835005 1.4212929825 0.0000000000
C 9.8734938261 4.2725001772 0.0000000000
C 9.8736182216 5.6984440491 0.0000000000
C 9.8732928663 8.5499239149 0.0000000000
C 9.8735236105 9.9759087568 0.0000000000
C 11.1083100173 2.1339367170 0.0000000000
C 11.1085386310 3.5599227981 0.0000000000
C 11.1077245903 6.4110490117 0.0000000000
C 11.1083126433 7.8372797585 0.0000000000
C 11.1076243518 10.6884860826 0.0000000000
C 11.1077499578 12.1144296355 0.0000000000
C 12.3427458096 -0.0049408895 0.0000000000
C 12.3433320843 1.4212910642 0.0000000000
C 12.3426413180 4.2724988909 0.0000000000
C 12.3427649622 5.6984432735 0.0000000000
C 12.3424382603 8.5499238054 0.0000000000
C 12.3426678472 9.9759092934 0.0000000000
C 13.5774589962 2.1339345698 0.0000000000
C 13.5776869988 3.5599209769 0.0000000000
C 13.5768724223 6.4110476164 0.0000000000
C 13.5774593935 7.8372789161 0.0000000000
C 13.5767696384 10.6884860392 0.0000000000
C 13.5768940845 12.1144302255 0.0000000000
C 14.8118950514 -0.0049431042 0.0000000000
C 14.8124812985 1.4212887863 0.0000000000
C 14.8117901951 4.2724967949 0.0000000000
C 14.8119136749 5.6984414328 0.0000000000
C 14.8115858826 8.5499224623 0.0000000000
C 14.8118144346 9.9759085088 0.0000000000
C 16.0466078960 2.1339324804 0.0000000000
C 16.0468360113 3.5599187779 0.0000000000
C 16.0460217247 6.4110454135 0.0000000000
C 16.0466079572 7.8372770159 0.0000000000
C 16.0459171110 10.6884847554 0.0000000000
C 16.0460408113 12.1144294491 0.0000000000
C 17.2810426206 -0.0049443908 0.0000000000
C 17.2816295104 1.4212870435 0.0000000000
C 17.2809390107 4.2724947175 0.0000000000
C 17.2810630284 5.6984391866 0.0000000000
C 17.2807348403 8.5499203320 0.0000000000
C 17.2809627951 9.9759067019 0.0000000000
C 18.5157551912 2.1339312929 0.0000000000
C 18.5159841228 3.5599171186 0.0000000000
C 18.5151709575 6.4110432162 0.0000000000
C 18.5157571539 7.8372747528 0.0000000000
C 18.5150660041 10.6884826568 0.0000000000
C 18.5151895318 12.1144276046 0.0000000000
C 19.7501876415 -0.0049442854 0.0000000000
C 19.7507756006 1.4212865454 0.0000000000
C 19.7500863566 4.2724934924 0.0000000000
C 19.7502114715 5.6984374389 0.0000000000
C 19.7498837454 8.5499182379 0.0000000000
C 19.7501118298 9.9759044932 0.0000000000
C 20.9849001510 2.1339314687 0.0000000000
C 20.9851302397 3.5599166328 0.0000000000
C 20.9843185576 6.4110419419 0.0000000000
C 20.9849053901 7.8372730218 0.0000000000
C 20.9842148468 10.6884805607 0.0000000000
C 20.9843389040 12.1144253355 0.0000000000
C 22.2193301045 -0.0049428291 0.0000000000
C 22.2199191606 1.4212874299 0.0000000000
C 22.2192314131 4.2724935726 0.0000000000
C 22.2193577080 5.6984368583 0.0000000000
C 22.2190310645 8.5499170528 0.0000000000
C 22.2192599621 9.9759028265 0.0000000000
C 23.4540427521 2.1339328614 0.0000000000
C 23.4542739305 3.5599174308 0.0000000000
C 23.4534635810 6.4110420371 0.0000000000
C 23.4540514803 7.8372725070 0.0000000000
C 23.4533621858 10.6884793263 0.0000000000
C 23.4534873359 12.1144235666 0.0000000000
C 24.6890607311 1.4212893460 0.0000000000
C 24.6883741483 4.2724948908 0.0000000000
C 24.6885012983 5.6984376386 0.0000000000
C 24.6881759993 8.5499172182 0.0000000000
C 24.6884060422 9.9759023231 0.0000000000
C 25.9234157251 3.5599192538 0.0000000000
C 25.9226060161 6.4110434845 0.0000000000
C 25.9231950164 7.8372733897 0.0000000000
C 25.9225071943 10.6884794054 0.0000000000
C 25.9226335468 12.1144229886 0.0000000000
C 27.1576427856 5.6984395099 0.0000000000
C 27.1573185919 8.5499186179 0.0000000000
C 27.1575497115 9.9759031421 0.0000000000
C 28.3923366081 7.8372753149 0.0000000000
C 28.3916499397 10.6884807390 0.0000000000
C 28.3917771573 12.1144237906 0.0000000000
C 29.6266915284 9.9759049717 0.0000000000
C 30.8609186463 12.1144256569 0.0000000000
Cu 4.8997088142 3.2449512653 4.2428615462
Cu 5.6363348354 3.9460004279 2.1207532528
Cu 6.5947656214 4.8552032233 4.1150172735
Cu 7.5383729131 5.7972762044 2.1296949910
Cu 8.3122492473 6.4451844050 4.2494082637
Cu 25.6122631975 10.6233735661 4.2555365177
Cu 23.8006536475 9.1444226970 4.1162015345
Cu 24.7998643564 10.0347686073 2.1341715351
Cu 22.7767511522 8.3129535767 2.1213712438
Cu 21.9864935433 7.6708372348 4.2426868302
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@SET RESTART FALSE
#PROJECT NAME
@SET PROJECT_NAME Cu_2.12
#BASIS SET FILE NAME
@SET BASISFILE ./BASIS_MOLOPT
#BASIS SET TO USE
@SET BASISSET DZVP-MOLOPT-SR-GTH
#POTENTIAL FILE NAME
@SET POTENTIALFILE ./GTH_POTENTIALS
#POTENTIAL TYPE CHOSEN
@SET POTENTIALTYPE GTH-PBE
#MGRID CUTOFF
#!@SET CUTOFF 300
#NUMBER OF MGRIDS GRIDPOINTS
@SET GRIDS 4
#NUMBER OF INNER SCF CYCLES
@SET SCF_NCYCLES 200
#NUMBER OF OUTER SCF CYCLES
@SET SCF_OCYCLES 10
#CONVERGENCE CRITERION FOR SCF
@SET SCF_CONV 1E-6
@IF (${RESTART}==TRUE)
@SET SCF_GUESS RESTART
@ENDIF
@IF (${RESTART}==FALSE)
@SET SCF_GUESS ATOMIC
@ENDIF
#SCF MINIMIZER ALGORITHM
@SET SCF_MINI CG
#XC_POTENTIAL TO USE
@SET FUNCTIONAL NO_SHORTCUT
#EXTRAPOLATION METHOD TO USE
@SET EXTRAPOLATION USE_PREV_P
#EXTRAPOLATION ORDER TO USE
@SET EXTRAP_ORDER 3
#GEO OPTIMIZATION OPTIMIZER
@SET GEO_OPTIM BFGS
#MAX GEO OPTIMIZATION STEPS
@SET GEO_MAX 500
#OUTPUT FORM
@SET OUT_FORM XYZ
#OUTPUT UNIT
@SET OUT_UNIT angstrom
&GLOBAL
PROJECT Copper
RUN_TYPE BAND
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ${BASISFILE}
POTENTIAL_FILE_NAME ${POTENTIALFILE}
CHARGE 0
MULTIPLICITY 1
#RELAX_MULTIPLICITY 0.3
&MGRID
CUTOFF [Ry] 500
#NGRIDS ${GRIDS}
#REL_CUTOFF 50
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-5
EXTRAPOLATION ${EXTRAPOLATION}
EXTRAPOLATION_ORDER ${EXTRAP_ORDER}
&END QS
&POISSON
PERIODIC XYZ
&END POISSON
&KPOINTS
SCHEME MONKHORST-PACK 2 2 1
&END KPOINTS
&SCF
MAX_SCF ${SCF_NCYCLES}
EPS_SCF ${SCF_CONV}
SCF_GUESS ${SCF_GUESS}
CHOLESKY INVERSE
ADDED_MOS 100
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 300 ! A larger temperature will speed up convergence
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.2 ! A larger alpha increases SCF convergence, but might be unstable
BETA 0.5
&END MIXING
&END SCF
&XC
DENSITY_CUTOFF 1.0E-10
GRADIENT_CUTOFF 1.0E-10
TAU_CUTOFF 1.0E-10
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV PW
&END XC_GRID
&XC_FUNCTIONAL ${FUNCTIONAL}
&PBE T
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
#&VDW_POTENTIAL
# POTENTIAL_TYPE PAIR_POTENTIAL
# &PAIR_POTENTIAL
# TYPE DFTD3(BJ)
# REFERENCE_FUNCTIONAL PBE
# PARAMETER_FILE_NAME ./dftd3.dat
#CAN ALSO FIND RELEVANT FILES ON https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dft-d3
# R_CUTOFF 1.05835442E+001
# &END PAIR_POTENTIAL
#&END VDW_POTENTIAL
&END XC
#SURFACE_DIPOLE_CORRECTION T
#SURF_DIP_DIR Z
#CORE_CORR_DIP
&END DFT
&SUBSYS
&CELL
A 2.4691451244551388E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 7.4065517955292233E+00 1.2831972785618889E+01 0.0000000000000000E+00
C 1.3135604976388381E-10 5.5837223550118067E-11 10.000000000000000E+00
ALPHA_BETA_GAMMA 90. 90. 60.
SYMMETRY NONE
PERIODIC XYZ
&END CELL
&TOPOLOGY
&CENTER_COORDINATES
&END
COORD_FILE_FORMAT xyz
COORD_FILE_NAME ./Cu_2.1.xyz
&END TOPOLOGY
&KIND Cu
ELEMENT Cu
BASIS_SET ${BASISSET}
POTENTIAL ${POTENTIALTYPE}
&END KIND
&KIND C
BASIS_SET ${BASISSET}
POTENTIAL ${POTENTIALTYPE}
&END KIND
&PRINT
&ATOMIC_COORDINATES
&END
&END PRINT
&END SUBSYS
&END FORCE_EVAL
&MOTION
&BAND
BAND_TYPE CI-NEB
NUMBER_OF_REPLICA 8
K_SPRING 0.05
ROTATE_FRAMES TRUE
ALIGN_FRAMES TRUE
&CONVERGENCE_CONTROL
MAX_FORCE 0.0010
RMS_FORCE 0.0050
&END CONVERGENCE_CONTROL
&CI_NEB
NSTEPS_IT 2
&END
&OPTIMIZE_BAND
OPT_TYPE DIIS
OPTIMIZE_END_POINTS FALSE
&DIIS
MAX_STEPS 1000
&END
&END
&PROGRAM_RUN_INFO
&END
&CONVERGENCE_INFO
&END
&REPLICA
COORD_FILE_NAME ./Initial.xyz
&END
&REPLICA
COORD_FILE_NAME ./Product.xyz
&END
&END BAND
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1..120
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER ${GEO_OPTIM}
MAX_ITER ${GEO_MAX}
MAX_DR 3.0E-03
MAX_FORCE 4.5E-04
RMS_DR 1.5E-03
RMS_FORCE 3.0E-04
&END GEO_OPT
&END MOTION
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DBCSR| CPU Multiplication driver BLAS
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| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-12-13 11:26:03.640
***** ** *** *** ** PROGRAM STARTED ON s05r2b43
** **** ****** PROGRAM STARTED BY icre12895
***** ** ** ** ** PROGRAM PROCESS ID 186644
**** ** ******* ** PROGRAM STARTED IN /gpfs/projects/icre12/Cu5Graphene/Dis
tances/Cu_2.12/Redo/Bigger/Flipped/NE
B
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at mié feb 10 15:48:04 CET 2021
CP2K| Program compiled on login2
CP2K| Program compiled for MN4-x86-64-intel-impi2
CP2K| Data directory path /gpfs/apps/MN4/CP2K/SRC/cp2k-7.1/data
CP2K| Input file name Cu5C_2.1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name ./Cu_2.1.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Copper
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type BAND
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
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| CPU model name Intel(R) Xeon(R) Platinum 8160 CPU @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 98621924 98621924 98621924 98621924
MEMORY| MemFree 89012100 89009624 89012100 89010862
MEMORY| Buffers 492 492 568 530
MEMORY| Cached 346172 346172 437800 391986
MEMORY| Slab 663452 648932 663452 656192
MEMORY| SReclaimable 38860 33656 38860 36258
MEMORY| MemLikelyFree 89397624 89397624 89481648 89439636
*** 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]: 3168.400
CELL_TOP| Vector a [angstrom 24.691 0.000 0.000 |a| = 24.691
CELL_TOP| Vector b [angstrom 7.407 12.832 0.000 |b| = 14.816
CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 60.007
CELL_TOP| Numerically orthorhombic: NO
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 3168.400
CELL| Vector a [angstrom]: 24.691 0.000 0.000 |a| = 24.691
CELL| Vector b [angstrom]: 7.407 12.832 0.000 |b| = 14.816
CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 60.007
CELL| Numerically orthorhombic: NO
CELL_REF| Volume [angstrom^3]: 3168.400
CELL_REF| Vector a [angstrom 24.691 0.000 0.000 |a| = 24.691
CELL_REF| Vector b [angstrom 7.407 12.832 0.000 |b| = 14.816
CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 60.007
CELL_REF| Numerically orthorhombic: NO
*** WARNING in cryssym.F:166 :: Symmetry library SPGLIB not available ***
*******************************************************************************
Kpoints
*******************************************************************************
BRILLOUIN| K-point scheme Monkhorst-Pack
BRILLOUIN| K-Point grid 2 2 1
BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05
BRILLOUIN| K-Point point group symmetrization OFF
BRILLOUIN| Wavefunction type COMPLEX
BRILLOUIN| List of Kpoints [2 Pi/Bohr] 2
BRILLOUIN| Number Weight X Y Z
BRILLOUIN| 1 0.50000 -0.25000 -0.25000 0.00000
BRILLOUIN| 2 0.50000 -0.25000 0.25000 0.00000
*******************************************************************************
*******************************************************************************
*******************************************************************************
** **
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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
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 NN10
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 unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 120
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.605331 0.322515
2.113016 0.213043
0.769911 -0.209686
0.348157 -0.219794
0.128212 -0.022789
1 2 3s 5.605331 0.552234
2.113016 0.082072
0.769911 0.007843
0.348157 0.136893
0.128212 0.074283
1 3 3px 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3py 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3pz 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 4 4px 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4py 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4pz 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 5 4dx2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dxy 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dxz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dy2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dyz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dz2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
2. Atomic kind: Cu Number of atoms: 10
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.804051 0.045596
2.947778 -0.139279
1.271621 0.214572
0.517174 0.085605
0.198007 -0.138200
0.061684 -0.053295
1 2 3s 5.804051 0.130403
2.947778 -0.161341
1.271621 -0.101039
0.517174 -0.345250
0.198007 0.499925
0.061684 -0.162382
1 3 3px 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3py 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 3 3pz 5.804051 -0.066551
2.947778 0.111915
1.271621 -0.204459
0.517174 0.040237
0.198007 0.099394
0.061684 0.024283
1 4 4px 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4py 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 4 4pz 5.804051 -0.329266
2.947778 0.140173
1.271621 0.545791
0.517174 0.280404
0.198007 -0.321326
0.061684 0.055470
1 5 4dx2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dxy 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dxz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dy2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 5 4dyz 5.804051 16.249444
2.947778 6.339749
1.271621 1.372667
0.517174 0.222377
0.198007 0.024141
0.061684 0.000636
1 5 4dz2 5.804051 9.381621
2.947778 3.660256
1.271621 0.792510
0.517174 0.128389
0.198007 0.013938
0.061684 0.000367
1 6 5dx2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dxy 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dxz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dy2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 6 5dyz 5.804051 -5.525009
2.947778 -3.443486
1.271621 -0.853484
0.517174 0.138882
0.198007 0.030940
0.061684 0.017228
1 6 5dz2 5.804051 -3.189865
2.947778 -1.988097
1.271621 -0.492759
0.517174 0.080183
0.198007 0.017863
0.061684 0.009947
1 7 5fx3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fx2y 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fx2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxy2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fxyz 5.804051 -4.583137
2.947778 3.330483
1.271621 -2.611108
0.517174 -0.604431
0.198007 -0.070608
0.061684 0.006861
1 7 5fxz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fy3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
1 7 5fy2z 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fyz2 5.804051 -2.646075
2.947778 1.922855
1.271621 -1.507524
0.517174 -0.348968
0.198007 -0.040766
0.061684 0.003961
1 7 5fz3 5.804051 -1.183361
2.947778 0.859927
1.271621 -0.674185
0.517174 -0.156063
0.198007 -0.018231
0.061684 0.001772
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.779993
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.530000
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.431355 9.693805 -6.470165 1.935952
-6.470165 11.501774 -4.998607
1.935952 -4.998607 3.967521
1 0.561392 2.545473 -0.784636
-0.784636 0.928394
2 0.264555 -12.828614
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 130
- Shell sets: 130
- Shells: 670
- Primitive Cartesian functions: 660
- Cartesian basis functions: 1980
- Spherical basis functions: 1810
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 -3.086224 0.356303 2.898404 4.00 12.0107
2 1 C 6 -1.851511 2.495178 2.898404 4.00 12.0107
3 1 C 6 -0.617083 0.356305 2.898404 4.00 12.0107
4 1 C 6 -0.616493 1.782535 2.898404 4.00 12.0107
5 1 C 6 -0.617179 4.633740 2.898404 4.00 12.0107
6 1 C 6 0.617631 2.495180 2.898404 4.00 12.0107
7 1 C 6 0.617862 3.921165 2.898404 4.00 12.0107
8 1 C 6 0.617052 6.772289 2.898404 4.00 12.0107
9 1 C 6 1.852060 0.356306 2.898404 4.00 12.0107
10 1 C 6 1.852649 1.782537 2.898404 4.00 12.0107
11 1 C 6 1.851962 4.633742 2.898404 4.00 12.0107
12 1 C 6 1.852089 6.059685 2.898404 4.00 12.0107
13 1 C 6 1.851765 8.911164 2.898404 4.00 12.0107
14 1 C 6 3.086773 2.495182 2.898404 4.00 12.0107
15 1 C 6 3.087004 3.921167 2.898404 4.00 12.0107
16 1 C 6 3.086193 6.772291 2.898404 4.00 12.0107
17 1 C 6 3.086783 8.198521 2.898404 4.00 12.0107
18 1 C 6 3.086096 11.049726 2.898404 4.00 12.0107
19 1 C 6 4.321205 0.356306 2.898404 4.00 12.0107
20 1 C 6 4.321793 1.782537 2.898404 4.00 12.0107
21 1 C 6 4.321105 4.633744 2.898404 4.00 12.0107
22 1 C 6 4.321231 6.059687 2.898404 4.00 12.0107
23 1 C 6 4.320906 8.911166 2.898404 4.00 12.0107
24 1 C 6 4.321138 10.337151 2.898404 4.00 12.0107
25 1 C 6 5.555919 2.495182 2.898404 4.00 12.0107
26 1 C 6 5.556148 3.921167 2.898404 4.00 12.0107
27 1 C 6 5.555336 6.772293 2.898404 4.00 12.0107
28 1 C 6 5.555925 8.198523 2.898404 4.00 12.0107
29 1 C 6 5.555238 11.049728 2.898404 4.00 12.0107
30 1 C 6 5.555365 12.475671 2.898404 4.00 12.0107
31 1 C 6 6.790353 0.356305 2.898404 4.00 12.0107
32 1 C 6 6.790940 1.782536 2.898404 4.00 12.0107
33 1 C 6 6.790250 4.633744 2.898404 4.00 12.0107
34 1 C 6 6.790375 6.059688 2.898404 4.00 12.0107
35 1 C 6 6.790049 8.911167 2.898404 4.00 12.0107
36 1 C 6 6.790280 10.337152 2.898404 4.00 12.0107
37 1 C 6 8.025066 2.495180 2.898404 4.00 12.0107
38 1 C 6 8.025295 3.921166 2.898404 4.00 12.0107
39 1 C 6 8.024481 6.772292 2.898404 4.00 12.0107
40 1 C 6 8.025069 8.198523 2.898404 4.00 12.0107
41 1 C 6 8.024381 11.049730 2.898404 4.00 12.0107
42 1 C 6 8.024506 12.475673 2.898404 4.00 12.0107
43 1 C 6 9.259502 0.356303 2.898404 4.00 12.0107
44 1 C 6 9.260089 1.782535 2.898404 4.00 12.0107
45 1 C 6 9.259398 4.633742 2.898404 4.00 12.0107
46 1 C 6 9.259521 6.059687 2.898404 4.00 12.0107
47 1 C 6 9.259195 8.911167 2.898404 4.00 12.0107
48 1 C 6 9.259424 10.337153 2.898404 4.00 12.0107
49 1 C 6 10.494215 2.495178 2.898404 4.00 12.0107
50 1 C 6 10.494443 3.921164 2.898404 4.00 12.0107
51 1 C 6 10.493629 6.772291 2.898404 4.00 12.0107
52 1 C 6 10.494216 8.198522 2.898404 4.00 12.0107
53 1 C 6 10.493526 11.049730 2.898404 4.00 12.0107
54 1 C 6 10.493651 12.475674 2.898404 4.00 12.0107
55 1 C 6 11.728652 0.356300 2.898404 4.00 12.0107
56 1 C 6 11.729238 1.782532 2.898404 4.00 12.0107
57 1 C 6 11.728547 4.633740 2.898404 4.00 12.0107
58 1 C 6 11.728670 6.059685 2.898404 4.00 12.0107
59 1 C 6 11.728342 8.911166 2.898404 4.00 12.0107
60 1 C 6 11.728571 10.337152 2.898404 4.00 12.0107
61 1 C 6 12.963364 2.495176 2.898404 4.00 12.0107
62 1 C 6 12.963592 3.921162 2.898404 4.00 12.0107
63 1 C 6 12.962778 6.772289 2.898404 4.00 12.0107
64 1 C 6 12.963364 8.198520 2.898404 4.00 12.0107
65 1 C 6 12.962674 11.049728 2.898404 4.00 12.0107
66 1 C 6 12.962797 12.475673 2.898404 4.00 12.0107
67 1 C 6 14.197799 0.356299 2.898404 4.00 12.0107
68 1 C 6 14.198386 1.782531 2.898404 4.00 12.0107
69 1 C 6 14.197695 4.633738 2.898404 4.00 12.0107
70 1 C 6 14.197819 6.059683 2.898404 4.00 12.0107
71 1 C 6 14.197491 8.911164 2.898404 4.00 12.0107
72 1 C 6 14.197719 10.337150 2.898404 4.00 12.0107
73 1 C 6 15.432512 2.495175 2.898404 4.00 12.0107
74 1 C 6 15.432741 3.921161 2.898404 4.00 12.0107
75 1 C 6 15.431927 6.772287 2.898404 4.00 12.0107
76 1 C 6 15.432514 8.198518 2.898404 4.00 12.0107
77 1 C 6 15.431822 11.049726 2.898404 4.00 12.0107
78 1 C 6 15.431946 12.475671 2.898404 4.00 12.0107
79 1 C 6 16.666944 0.356299 2.898404 4.00 12.0107
80 1 C 6 16.667532 1.782530 2.898404 4.00 12.0107
81 1 C 6 16.666843 4.633737 2.898404 4.00 12.0107
82 1 C 6 16.666968 6.059681 2.898404 4.00 12.0107
83 1 C 6 16.666640 8.911162 2.898404 4.00 12.0107
84 1 C 6 16.666868 10.337148 2.898404 4.00 12.0107
85 1 C 6 17.901657 2.495175 2.898404 4.00 12.0107
86 1 C 6 17.901887 3.921160 2.898404 4.00 12.0107
87 1 C 6 17.901075 6.772285 2.898404 4.00 12.0107
88 1 C 6 17.901662 8.198516 2.898404 4.00 12.0107
89 1 C 6 17.900971 11.049724 2.898404 4.00 12.0107
90 1 C 6 17.901095 12.475669 2.898404 4.00 12.0107
91 1 C 6 19.136087 0.356301 2.898404 4.00 12.0107
92 1 C 6 19.136676 1.782531 2.898404 4.00 12.0107
93 1 C 6 19.135988 4.633737 2.898404 4.00 12.0107
94 1 C 6 19.136114 6.059680 2.898404 4.00 12.0107
95 1 C 6 19.135788 8.911161 2.898404 4.00 12.0107
96 1 C 6 19.136016 10.337146 2.898404 4.00 12.0107
97 1 C 6 20.370799 2.495176 2.898404 4.00 12.0107
98 1 C 6 20.371030 3.921161 2.898404 4.00 12.0107
99 1 C 6 20.370220 6.772286 2.898404 4.00 12.0107
100 1 C 6 20.370808 8.198516 2.898404 4.00 12.0107
101 1 C 6 20.370119 11.049723 2.898404 4.00 12.0107
102 1 C 6 20.370244 12.475667 2.898404 4.00 12.0107
103 1 C 6 21.605817 1.782533 2.898404 4.00 12.0107
104 1 C 6 21.605131 4.633738 2.898404 4.00 12.0107
105 1 C 6 21.605258 6.059681 2.898404 4.00 12.0107
106 1 C 6 21.604932 8.911161 2.898404 4.00 12.0107
107 1 C 6 21.605162 10.337146 2.898404 4.00 12.0107
108 1 C 6 22.840172 3.921163 2.898404 4.00 12.0107
109 1 C 6 22.839362 6.772287 2.898404 4.00 12.0107
110 1 C 6 22.839951 8.198517 2.898404 4.00 12.0107
111 1 C 6 22.839264 11.049723 2.898404 4.00 12.0107
112 1 C 6 22.839390 12.475666 2.898404 4.00 12.0107
113 1 C 6 24.074399 6.059683 2.898404 4.00 12.0107
114 1 C 6 24.074075 8.911162 2.898404 4.00 12.0107
115 1 C 6 24.074306 10.337147 2.898404 4.00 12.0107
116 1 C 6 25.309093 8.198519 2.898404 4.00 12.0107
117 1 C 6 25.308406 11.049724 2.898404 4.00 12.0107
118 1 C 6 25.308534 12.475667 2.898404 4.00 12.0107
119 1 C 6 26.543448 10.337148 2.898404 4.00 12.0107
120 1 C 6 27.777675 12.475669 2.898404 4.00 12.0107
121 2 Cu 29 1.821208 3.422312 7.085631 11.00 63.5460
122 2 Cu 29 2.672020 4.139910 5.015221 11.00 63.5460
123 2 Cu 29 3.443628 5.183191 7.007911 11.00 63.5460
124 2 Cu 29 4.258935 6.201296 5.013719 11.00 63.5460
125 2 Cu 29 5.122631 6.885627 7.088891 11.00 63.5460
126 2 Cu 29 21.864481 10.737462 7.100916 11.00 63.5460
127 2 Cu 29 20.194861 9.020340 7.019162 11.00 63.5460
128 2 Cu 29 21.021387 10.020275 5.027754 11.00 63.5460
129 2 Cu 29 19.433062 7.956867 5.028677 11.00 63.5460
130 2 Cu 29 18.565383 7.270836 7.101596 11.00 63.5460
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 100 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
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.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -100 99 Points: 200
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.2200E-02 Volume (a.u.^3) 21381.4253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 101250.0 101520 101160
PW_GRID| G-Rays 281.2 282 281
PW_GRID| Real Space Points 101250.0 108000 81000
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.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -96 95 Points: 192
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -40 39 Points: 80
PW_GRID| Volume element (a.u.^3) 0.1160E-01 Volume (a.u.^3) 21381.4253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 19200.0 19968 17856
PW_GRID| G-Rays 100.0 104 93
PW_GRID| Real Space Points 19200.0 19200 19200
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.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.5499E-01 Volume (a.u.^3) 21381.4253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 4050.0 4800 3600
PW_GRID| G-Rays 33.8 40 30
PW_GRID| Real Space Points 4050.0 6480 3240
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.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -20 19 Points: 40
PW_GRID| Bounds 3 -12 12 Points: 25
PW_GRID| Volume element (a.u.^3) 0.3341 Volume (a.u.^3) 21381.4253
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 666.7 896 512
PW_GRID| G-Rays 10.4 14 8
PW_GRID| Real Space Points 666.7 1000 0
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -100 99 Points: 200
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space distribution over 12 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 53
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 53
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 136.0 136 136
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 131.0 131 131
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -96 95 Points: 192
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -40 39 Points: 80
RS_GRID| Real space distribution over 12 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 36
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 36
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 88.0 88 88
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 87.0 87 87
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -20 19 Points: 40
RS_GRID| Bounds 3 -12 12 Points: 25
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
KPOINTS| Number of kpoint groups 2
KPOINTS| Size of each kpoint group 48
KPOINTS| Number of kpoints per group 1
NEB| Replica_env Setup. START
REPLICA| layout of the replica grid, number of groups 96
REPLICA| layout of the replica grid, size of each group 1
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 1, 0) ( 2 : 2, 0) ( 3 : 3, 0)
( 4 : 4, 0) ( 5 : 5, 0) ( 6 : 6, 0) ( 7 : 7, 0)
( 8 : 8, 0) ( 9 : 9, 0) ( 10 : 10, 0) ( 11 : 11, 0)
( 12 : 12, 0) ( 13 : 13, 0) ( 14 : 14, 0) ( 15 : 15, 0)
( 16 : 16, 0) ( 17 : 17, 0) ( 18 : 18, 0) ( 19 : 19, 0)
( 20 : 20, 0) ( 21 : 21, 0) ( 22 : 22, 0) ( 23 : 23, 0)
( 24 : 24, 0) ( 25 : 25, 0) ( 26 : 26, 0) ( 27 : 27, 0)
( 28 : 28, 0) ( 29 : 29, 0) ( 30 : 30, 0) ( 31 : 31, 0)
( 32 : 32, 0) ( 33 : 33, 0) ( 34 : 34, 0) ( 35 : 35, 0)
( 36 : 36, 0) ( 37 : 37, 0) ( 38 : 38, 0) ( 39 : 39, 0)
( 40 : 40, 0) ( 41 : 41, 0) ( 42 : 42, 0) ( 43 : 43, 0)
( 44 : 44, 0) ( 45 : 45, 0) ( 46 : 46, 0) ( 47 : 47, 0)
( 48 : 48, 0) ( 49 : 49, 0) ( 50 : 50, 0) ( 51 : 51, 0)
( 52 : 52, 0) ( 53 : 53, 0) ( 54 : 54, 0) ( 55 : 55, 0)
( 56 : 56, 0) ( 57 : 57, 0) ( 58 : 58, 0) ( 59 : 59, 0)
( 60 : 60, 0) ( 61 : 61, 0) ( 62 : 62, 0) ( 63 : 63, 0)
( 64 : 64, 0) ( 65 : 65, 0) ( 66 : 66, 0) ( 67 : 67, 0)
( 68 : 68, 0) ( 69 : 69, 0) ( 70 : 70, 0) ( 71 : 71, 0)
( 72 : 72, 0) ( 73 : 73, 0) ( 74 : 74, 0) ( 75 : 75, 0)
( 76 : 76, 0) ( 77 : 77, 0) ( 78 : 78, 0) ( 79 : 79, 0)
( 80 : 80, 0) ( 81 : 81, 0) ( 82 : 82, 0) ( 83 : 83, 0)
( 84 : 84, 0) ( 85 : 85, 0) ( 86 : 86, 0) ( 87 : 87, 0)
( 88 : 88, 0) ( 89 : 89, 0) ( 90 : 90, 0) ( 91 : 91, 0)
( 92 : 92, 0) ( 93 : 93, 0) ( 94 : 94, 0) ( 95 : 95, 0)
NEB| Replica_env Setup. END
*******************************************************************************
*******************************************************************************
** **
** ######## ### ## ## ######## Nudged Elastic Band Method **
** ## ## ## ## ### ## ## ## String Method **
** ## ## ## ## #### ## ## ## **
** ######## ## ## ## ## ## ## ## Number of Images : 8 **
** ## ## ######### ## #### ## ## Number of Replicas: 96 **
** ## ## ## ## ## ### ## ## Number of Procs/Rep: 1 **
** ######## ## ## ## ## ######## **
** T. Laino 2009 - 2015 **
*******************************************************************************
*******************************************************************************
NEB| Building initial set of coordinates. START
NEB| Building initial set of coordinates. END
NEB| Computing Energies and Forces
-------------- next part --------------
130
i = 38, E = -1163.4359970088
C -0.0029803075 -0.0049405997 0.0000000000
C 1.2317326979 2.1339349755 0.0000000000
C 2.4661606123 -0.0049384371 0.0000000000
C 2.4667504718 1.4212916003 0.0000000000
C 2.4660642350 4.2724969750 0.0000000000
C 3.7008740566 2.1339370103 0.0000000000
C 3.7011056877 3.5599214136 0.0000000000
C 3.7002956351 6.4110457108 0.0000000000
C 4.9353033188 -0.0049371753 0.0000000000
C 4.9358925231 1.4212933040 0.0000000000
C 4.9352056475 4.2724990188 0.0000000000
C 4.9353323334 5.6984417415 0.0000000000
C 4.9350085675 8.5499207350 0.0000000000
C 6.1700170251 2.1339381921 0.0000000000
C 6.1702478322 3.5599230660 0.0000000000
C 6.1694365761 6.4110478714 0.0000000000
C 6.1700263601 7.8372775565 0.0000000000
C 6.1693400365 10.6884828272 0.0000000000
C 7.4044486646 -0.0049372616 0.0000000000
C 7.4050367675 1.4212938311 0.0000000000
C 7.4043485601 4.2725002464 0.0000000000
C 7.4044741226 5.6984434777 0.0000000000
C 7.4041499098 8.5499227636 0.0000000000
C 7.4043814772 9.9759071227 0.0000000000
C 8.6391623881 2.1339380754 0.0000000000
C 8.6393920330 3.5599235912 0.0000000000
C 8.6385792489 6.4110491156 0.0000000000
C 8.6391683804 7.8372792406 0.0000000000
C 8.6384814260 10.6884848638 0.0000000000
C 8.6386081547 12.1144278900 0.0000000000
C 9.8735964868 -0.0049386677 0.0000000000
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C 12.3427458096 -0.0049408895 0.0000000000
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C 12.3424382603 8.5499238054 0.0000000000
C 12.3426678472 9.9759092934 0.0000000000
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C 14.8118144346 9.9759085088 0.0000000000
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C 19.7502114715 5.6984374389 0.0000000000
C 19.7498837454 8.5499182379 0.0000000000
C 19.7501118298 9.9759044932 0.0000000000
C 20.9849001510 2.1339314687 0.0000000000
C 20.9851302397 3.5599166328 0.0000000000
C 20.9843185576 6.4110419419 0.0000000000
C 20.9849053901 7.8372730218 0.0000000000
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C 22.2193301045 -0.0049428291 0.0000000000
C 22.2199191606 1.4212874299 0.0000000000
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C 22.2193577080 5.6984368583 0.0000000000
C 22.2190310645 8.5499170528 0.0000000000
C 22.2192599621 9.9759028265 0.0000000000
C 23.4540427521 2.1339328614 0.0000000000
C 23.4542739305 3.5599174308 0.0000000000
C 23.4534635810 6.4110420371 0.0000000000
C 23.4540514803 7.8372725070 0.0000000000
C 23.4533621858 10.6884793263 0.0000000000
C 23.4534873359 12.1144235666 0.0000000000
C 24.6890607311 1.4212893460 0.0000000000
C 24.6883741483 4.2724948908 0.0000000000
C 24.6885012983 5.6984376386 0.0000000000
C 24.6881759993 8.5499172182 0.0000000000
C 24.6884060422 9.9759023231 0.0000000000
C 25.9234157251 3.5599192538 0.0000000000
C 25.9226060161 6.4110434845 0.0000000000
C 25.9231950164 7.8372733897 0.0000000000
C 25.9225071943 10.6884794054 0.0000000000
C 25.9226335468 12.1144229886 0.0000000000
C 27.1576427856 5.6984395099 0.0000000000
C 27.1573185919 8.5499186179 0.0000000000
C 27.1575497115 9.9759031421 0.0000000000
C 28.3923366081 7.8372753149 0.0000000000
C 28.3916499397 10.6884807390 0.0000000000
C 28.3917771573 12.1144237906 0.0000000000
C 29.6266915284 9.9759049717 0.0000000000
C 30.8609186463 12.1144256569 0.0000000000
Cu 4.9044516055 3.0610686408 4.1872276921
Cu 5.7552639900 3.7786667847 2.1168172873
Cu 6.5268716568 4.8219475685 4.1095072576
Cu 7.3421789811 5.8400529009 2.1153155437
Cu 8.2058747590 6.5243839504 4.1904875153
Cu 24.9477247965 10.3762182384 4.2025121337
Cu 23.2781049245 8.6590967951 4.1207588589
Cu 24.1046305083 9.6590315212 2.1293501633
Cu 22.5163060073 7.5956237042 2.1302729524
Cu 21.6486266713 6.9095926109 4.2031927809
-------------- next part --------------
130
i = 38, E = -1163.4359970088
C -15.2441300000 -6.0723800000 0.0000000000
C -14.0094100000 -3.9335100000 0.0000000000
C -12.7749900000 -6.0723800000 0.0000000000
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C -12.7750800000 -1.7949500000 0.0000000000
C -11.5402700000 -3.9335100000 0.0000000000
C -11.5400400000 -2.5075200000 0.0000000000
C -11.5408500000 0.3436000000 0.0000000000
C -10.3058400000 -6.0723800000 0.0000000000
C -10.3052500000 -4.6461500000 0.0000000000
C -10.3059400000 -1.7949400000 0.0000000000
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C -9.0711300000 -3.9335000000 0.0000000000
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C 13.1506300000 6.0469800000 0.0000000000
C 14.3855400000 3.9084600000 0.0000000000
C 15.6197700000 6.0469800000 0.0000000000
Cu -2.7546227862 0.9344398305 6.3552763643
Cu -1.7463034529 1.2390778906 4.2552558396
Cu -0.2643880968 0.9355577648 6.2330417649
Cu 0.6273509032 1.6787245750 4.0920725054
Cu 2.1053891504 0.8232193968 5.8374616332
Cu 2.0952960814 -0.1843584419 3.5248178069
Cu -0.3016095288 -0.5236680474 3.3845796329
Cu 3.3652583766 -1.1760376698 5.2335616562
Cu 0.8747317318 -1.1915561037 5.4299318783
Cu -1.5128843409 -0.9614407182 5.4563474033
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