NMR of spin-spin coupling

Wang Wang www... at gmail.com
Mon Sep 5 16:23:00 CEST 2011


Dear all,

I want to calculate the NMR spectra including the spin-spin
coupling(DO_FC,DO_PSO,DO_SD).I use XALPHA as exchange potential.

my input file is also post at the end of mail

I found that the spin-spin coupling only can be used in the
system with less than 30 atoms. For large system with more than 30
atoms, spin-spin coupling can not work, and following message
appeared:
*********************************************************************
          Write the resulting psi1 in restart file... not implemented
yet
          Response to the perturbation operator fc

   Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
         1            PCG            F           0.00E+00
56.9477859960
  CP2K| condition FAILED at line 2447
  CP2K| Abnormal program termination, stopped by process number 20
 aborting job:
 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
 aborting job:
 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 21
  CP2K| condition FAILED at line 2447
  CP2K| Abnormal program termination, stopped by process number 21
***********************************************************************
If I do not include spin-spin coupling in NMR calculation. It is OK.

I am new for CP2K, thanks very much for your help in advantage.

Best wishes,

Wang

&GLOBAL
  PROJECT mix-di-mono
  PRINT_LEVEL LOW
  RUN_TYPE LINEAR_RESPONSE
&END GLOBAL

&FORCE_EVAL
  &DFT
     LSD
#    UNRESTRICTED_KOHN_SHAM T
    MULTIPLICITY 1
    BASIS_SET_FILE_NAME ./EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME ./POTENTIAL
    &MGRID
      CUTOFF 280
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &SCF
      SCF_GUESS RESTART
      MAX_SCF 5000
#      EPS_DIIS 0.02
#        ADDED_MOS  60
      &MIXING
           METHOD  BROYDEN_MIXING
           N_SIMPLE_MIX  6
           ALPHA   0.02
           BETA    1.00
           NBUFFER   20
      &END MIXING
#      &SMEAR
#           ELECTRONIC_TEMPERATURE [K] 400
#      &END SMEAR
    &END SCF
    &PRINT
      &E_DENSITY_CUBE
      STRIDE 2 2 2
      &END E_DENSITY_CUBE
    &END PRINT
    &XC
      &XC_FUNCTIONAL
         &XALPHA
         &END XALPHA
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PROPERTIES
    &LINRES
       &spinspin
#          DO_DSO
          DO_FC
          DO_PSO
          DO_SD
       &end spinspin
       &LOCALIZE
         MAX_ITER 50000
       &END
       MAX_ITER 2000
       RESTART_EVERY 2
       PRECONDITIONER FULL_ALL
       &CURRENT
          GAUGE R_AND_STEP_FUNCTION
       &END CURRENT
       &NMR
       &END
    &END
  &END
  &SUBSYS
    &CELL
      ABC 30.00   30.0  15
    &END CELL
    &COORD
Fourty atoms are used

    &END COORD
    &KIND N
      BASIS_SET 6-311G**
      POTENTIAL ALL
    &END KIND
    &KIND C
      BASIS_SET 6-311G**
      POTENTIAL ALL
    &END KIND
&END FORCE_EVAL


More information about the CP2K-user mailing list