SCRF Calculation

xujroman leit... at matcalc.de
Wed Nov 3 12:39:41 UTC 2010


Dear CP2K Users,

I have tried to perform a SCRF-Calculation for a simple molecule.
Input-file:

&GLOBAL
   PRINT_LEVEL  MEDIUM
   PROJECT_NAME SINGLE-C2F6
   RUN_TYPE  ENERGY_FORCE
 &END GLOBAL
&MOTION
   &GEO_OPT
     OPTIMIZER  CG
     &CG
       &LINE_SEARCH
         TYPE  2PNT
       &END LINE_SEARCH
     &END CG
   &END GEO_OPT
 &END MOTION
 &FORCE_EVAL
   METHOD  QS
   STRESS_TENSOR  ANALYTICAL
   &DFT
     &SCRF
       EPS_OUT 80
       &SPHERE
         RADIUS 2.2
         &CENTER
           ATOM_LIST 1 2 3 4 5 6 7 8
           WEIGHT UNIT
           WEIGHT_TYPE
         &END CENTER
       &END SPHERE
     &END SCRF
     UKS  T
     &PRINT
      &MO_CUBES
        FILENAME ./MOTEST
        STRIDE 1 1 1
        NLUMO 1
        NHOMO 1
      &END MO_CUBES
      &MO
        EIGENVALUES .TRUE.
        OCCUPATION_NUMBERS .TRUE.
      &END MO
     &END PRINT
     &SCF
       MAX_SCF             500
       SCF_GUESS  ATOMIC
       &OT  T
         PRECONDITIONER  FULL_ALL
       &END OT
     &END SCF
     &QS
       EXTRAPOLATION  PS
       EXTRAPOLATION_ORDER               3
     &END QS
     &MGRID
       CUTOFF             1000
       REL_CUTOFF      100
     &END MGRID
     &XC
       &XC_FUNCTIONAL  PBE
     &END XC
     &POISSON
       POISSON_SOLVER  MULTIPOLE
       PERIODIC  NONE
       &MULTIPOLE
         RCUT     8.0000000000000000E+00
         ANALYTICAL_GTERM  T
       &END MULTIPOLE
     &END POISSON
   &END DFT
   &SUBSYS
     &CELL
       A     1.2000000000000000E+01    0.0000000000000000E+00
0.0000000000000000E+00
       B     0.0000000000000000E+00    1.2000000000000000E+01
0.0000000000000000E+00
       C     0.0000000000000000E+00    0.0000000000000000E+00
1.2000000000000000E+01
       PERIODIC  NONE
     &END CELL
     &COORD
C    1.7827639061830880E-01    4.1129712469606994E-01
4.4416079656398305E-01
C    1.2126476814207963E+00   -3.9858892348697139E-01
-4.0165517536259776E-01
F   -1.0798065802038639E+00    1.9081398038618212E-02
1.3681057624905327E-01
F    3.0328037405969061E-01    1.7354788669456493E+00
1.9459065172567674E-01
F    9.5523665353706821E-01   -1.7227221957680812E+00
-2.9192902440071183E-01
F    3.9707480995113431E-01    1.9274898246371919E-01
1.7615452811947458E+00
F    1.1391836059145224E+00   -4.5836355642319485E-02
-1.7052961299179110E+00
F    2.4637427183249376E+00   -1.4980904888429794E-01
4.8871400364974497E-02
     &END COORD
     &KIND C
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q4
     &END KIND
     &KIND F
       BASIS_SET DZVP-MOLOPT-SR-GTH
       POTENTIAL GTH-PBE-q7
     &END KIND
   &END SUBSYS
 &END FORCE_EVAL


However I got the following error message:

 *** 10:32:49 ERRORL2 in
input_section_types:section_vals_val_get         ***
 *** processor      0  err=-300  section CENTER does not contain
keyword  ***
 ***
WEIGHT_TYPE
***
 *


The problem is the in the documentation the keyword "WEIGHT_TYPE" does
not exist.
Can some help me? What do I have to specify?


Cheers,
Roman








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