[CP2K-user] There is something wrong with NMR work

Allen Ben lisenz... at gmail.com
Thu Mar 11 02:27:43 UTC 2021
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#Generated by Multiwfn
&GLOBAL
  PROJECT AA-HBT-COF(20210121)
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &CELL
      A    36.96160000     0.00000000     0.00000000
      B     0.00000000     3.84090000     0.00000000
      C   -18.47320000     0.00000000    31.99652098
    &END CELL
    &COORD
      C    19.59714518    1.92045000    9.77813681
      C    19.83402592    1.92045000   11.15270735
      C    -1.15517098    1.92045000   22.05424201
      C    -1.16936286    1.92045000   20.65951367
      C    12.45189911    1.92045000   12.05180959
      C    13.72646975    1.92045000   12.61878794
      C    13.85468673    1.92045000   14.00743695
      C    12.72145329    1.92045000   14.82430813
      C    11.43838194    1.92045000   14.25924957
      C    11.31441380    1.92045000   12.86324136
      C    10.34762835    1.92045000   14.96669265
      C    10.53018010    1.92045000   16.36046111
      C     9.44871844    1.92045000   17.28484060
      C     8.07643156    1.92045000   16.91656064
      C     7.86356887    1.92045000   15.51255330
      C     8.99788349    1.92045000   14.57921478
      C     7.00010683    1.92045000   17.68223739
      C     5.66642712    1.92045000   17.23940554
      C     4.60233346    1.92045000   18.14714684
      C     4.84438806    1.92045000   19.51851773
      C     6.16199213    1.92045000   19.97254836
      C     7.22793433    1.92045000   19.06672685
      N    14.95708796    1.92045000   11.76384090
      N     3.70489212    1.92045000   20.42369931
      N     6.70835319    1.92045000   14.81502914
      S     6.94599130    1.92045000   13.15376977
      N     8.56401384    1.92045000   13.27375673
      C    16.35495966    1.92045000   12.47448363
      C     2.48134597    1.92045000   19.93031295
      H    12.34888868    1.92045000   10.96904732
      H    14.84868949    1.92045000   14.45090873
      H    12.86105495    1.92045000   15.90387075
      H    10.33537236    1.92045000   12.38553331
      H    11.54542658    1.92045000   16.76521710
      H     9.70141909    1.92045000   18.34968482
      H     5.43183840    1.92045000   16.17776097
      H     3.57748684    1.92045000   17.78398632
      H     6.35777238    1.92045000   21.03931237
      H     8.23892878    1.92045000   19.46540350
      H     2.27853922    1.92045000   18.84755068
      O    18.95925540    1.92045000   13.17424755
      O     0.01703316    1.92045000   18.80307552
      H    16.98711450    1.92045000    7.49742480
      C    17.21192720    1.92045000   10.19441155
      C    18.28415622    1.92045000    9.30266851
      C     1.26636102    1.92045000   22.02384532
      C     0.06509271    1.92045000   22.73320819
      C    22.75607290    1.92045000   15.24378252
      C    22.60974520    1.92045000   13.85705331
      C    23.74852561    1.92045000   13.05170087
      C    25.02309762    1.92045000   13.62443860
      C    25.17552558    1.92045000   15.01788709
      C    24.02787424    1.92045000   15.82259959
      C    26.33367281    1.92045000   15.60854286
      C    27.44989494    1.92045000   14.75391579
      C    -8.16951673    1.92045000   15.22810423
      C    -7.80234704    1.92045000   16.59979508
      C    -8.91227825    1.92045000   17.48577875
      C    26.67348864    1.92045000   16.97063476
      C    -6.60059501    1.92045000   17.14885538
      C    -6.31732708    1.92045000   18.52502575
      C    -4.99824135    1.92045000   18.99249492
      C    -3.93137261    1.92045000   18.09723227
      C    -4.19689684    1.92045000   16.73002092
      C    -5.51487433    1.92045000   16.25999203
      N    21.25328767    1.92045000   13.21872271
      N    -2.57734228    1.92045000   18.63157417
      N    -8.93857019    1.92045000   18.83475207
      S   -10.49690778    1.92045000   19.45900420
      N    25.75948765    1.92045000   17.99868298
      C    21.16993716    1.92045000   11.65377287
      C    -2.39277855    1.92045000   19.93735219
      H    21.86932896    1.92045000   15.87379402
      H    23.63572058    1.92045000   11.96989850
      H    25.88876631    1.92045000   12.96435037
      H    24.10371873    1.92045000   16.90888148
      H    27.29273614    1.92045000   13.67275334
      H    -7.37354232    1.92045000   14.47682592
      H    -7.11958923    1.92045000   19.25838601
      H    -4.80042784    1.92045000   20.06085876
      H    -3.37060236    1.92045000   16.02737732
      H    -5.67517326    1.92045000   15.18554886
      H    -3.22941893    1.92045000   20.65407426
      C    18.76586436    1.92045000   12.05148963
      C    17.45675461    1.92045000   11.56866212
      C     0.02876197    1.92045000   19.94279160
      C     1.24422217    1.92045000   20.62815707
      C    20.36696473    1.92045000    4.72844587
      C    19.23872179    1.92045000    5.54819674
      C    17.97153952    1.92045000    4.96458020
      C    17.83038583    1.92045000    3.57529125
      C    18.96102922    1.92045000    2.74690133
      C    20.23264871    1.92045000    3.33819703
      C    18.89363558    1.92045000    1.44880247
      C    17.59486171    1.92045000    0.90966109
      C    -1.13906496    1.92045000   31.50761414
      C    -0.13394778    1.92045000   30.50420324
      C     1.18884612    1.92045000   31.02222691
      C    19.90356462    1.92045000    0.47418844
      C    -0.25937508    1.92045000   29.18946619
      C     0.79103671    1.92045000   28.25612768
      C     0.53604464    1.92045000   26.88091720
      C    -0.77306359    1.92045000   26.40448901
      C    -1.82495855    1.92045000   27.31798968
      C    -1.57255364    1.92045000   28.69384008
      N    19.36456112    1.92045000    7.04147437
      N    -0.98741310    1.92045000   24.96528549
      N     2.37035374    1.92045000   30.37077775
      S     3.69086833    1.92045000   31.40746503
      N    21.25180487    1.92045000    0.75159828
      C    18.05003992    1.92045000    7.89578148
      C     0.05138459    1.92045000   24.15321379
      H    21.35671911    1.92045000    5.18119664
      H    17.09089629    1.92045000    5.60323075
      H    16.82511548    1.92045000    3.15581686
      H    21.13566078    1.92045000    2.72930324
      H    16.73658929    1.92045000    1.58638751
      H    -2.18774003    1.92045000   31.19404823
      H     1.82788757    1.92045000   28.58441198
      H     1.36307774    1.92045000   26.17571388
      H    -2.84703328    1.92045000   26.95386927
      H    -2.42361878    1.92045000   29.36960661
      H     1.09083172    1.92045000   24.51925399
      H    20.47314686    1.92045000    9.04957603
      H    -2.13654863    1.92045000   22.63369901
      H    22.04631028    1.92045000   10.93289125
      H    16.54132724    1.92045000   13.59404190
      H     2.25946733    1.92045000   22.58346447
      H    16.14234975    1.92045000    9.80053438
      H    14.86386696    1.92045000   10.65836110
      H     3.86852308    1.92045000   21.52117998
    &END COORD
    &KIND C 
      ELEMENT C 
      BASIS_SET 6-31G*
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL ALL
    &END KIND
    &KIND N 
      ELEMENT N 
      BASIS_SET 6-31G*
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL ALL
    &END KIND
    &KIND S 
      ELEMENT S 
      BASIS_SET 6-31G*
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL ALL
    &END KIND
    &KIND H 
      ELEMENT H 
      BASIS_SET 6-31G*
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL ALL
    &END KIND
    &KIND O 
      ELEMENT O 
      BASIS_SET 6-31G*
      BASIS_SET AUX_FIT cFIT3
      POTENTIAL ALL
    &END KIND
  &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME  EMSL_BASIS_SETS
    BASIS_SET_FILE_NAME  BASIS_ADMM
    POTENTIAL_FILE_NAME  POTENTIAL
#   WFN_RESTART_FILE_NAME to_be_specified
    CHARGE    0 #Net charge
    MULTIPLICITY  1 #Spin multiplicity
    &QS
      EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such 
that the energy will be correct up to this value
      EPS_PGF_ORB 1E-8 #If seeing "Kohn Sham matrix not 100% occupied" when 
using HF, MP2 or hybrid functional, uncomment this
      METHOD GAPW
    &END QS
    &POISSON
      PSOLVER ANALYTIC #The way to solve Poisson equation
    &END POISSON
    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD BASIS_PROJECTION
      ADMM_PURIFICATION_METHOD MO_DIAG
    &END AUXILIARY_DENSITY_MATRIX_METHOD
    &XC
      &XC_FUNCTIONAL
        &LYP
          SCALE_C 0.81
        &END 
        &BECKE88
          SCALE_X 0.72
        &END
        &VWN
          FUNCTIONAL_TYPE VWN3 #Adapt Gaussian's B3LYP definition
          SCALE_C 0.19
        &END
        &XALPHA
          SCALE_X 0.08
        &END
      &END XC_FUNCTIONAL
      &HF
        FRACTION 0.20
        &SCREENING
          EPS_SCHWARZ 1E-8 #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
        &END SCREENING
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS  1.8290 #Cutoff radius for truncated 1/r potential
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &MEMORY
          MAX_MEMORY 3000 #Memory(MB) per MPI process for calculating HF 
exchange
          EPS_STORAGE_SCALING 0.1
        &END MEMORY
      &END HF
    &END XC
    &MGRID
      CUTOFF 400 #Use 500 for high accuracy calculation
      REL_CUTOFF 50 #Use 60 for high accuracy calculation
    &END MGRID
    &SCF
      MAX_SCF 200 #Should be lower to a small value if enabling outer SCF
      EPS_SCF 5E-6 #Convergence threshold of density matrix during SCF 
process
      SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file 
as initial guess
      &OT
        PRECONDITIONER FULL_ALL #Usually good but expensive for large 
system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC (default)
        MINIMIZER DIIS #CG is worth to consider in difficult cases
        #LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 
3PNT is better but more costly. GOLD is best but very expensive
      &END OT
      #Uncomment following lines can enable outer SCF
      #&OUTER_SCF
      #  MAX_SCF 20
      #  EPS_SCF 1E-6
      #&END OUTER_SCF
        &PRINT
        &RESTART  ON
        &END RESTART
      &END PRINT
    &END SCF
    &PRINT
      &MO_MOLDEN
        NDIGITS 8
        GTO_KIND SPHERICAL
      &END MO_MOLDEN
    &END PRINT
  &END DFT
  &PROPERTIES
    &LINRES
     &LOCALIZE
     &END
     MAX_ITER 200
    PRECONDITIONER FULL_ALL
       &CURRENT
       &END CURRENT
       &NMR
       &END
    &END
  &END
&END FORCE_EVAL

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