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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