NaNs in wave function cube files
Claudio
marg... at gmail.com
Wed Nov 18 09:56:19 UTC 2009
Dear all, thanks for your help trying to run periodic b3lyp.
Though my run appears to converge, it writes seemingly correct density
and spin cubes, wave function cubes are filled with NaNs after the
geometry block. A typical input file that will generate this errors
follows. The version of CP2K is yesterday's CVS. An older version
from a month ago also does this.
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
CHARGE -1
MULTIPLICITY 2
BASIS_SET_FILE_NAME /home/claudiom/src/cp2k/tests/QS/
EMSL_BASIS_SETS
POTENTIAL_FILE_NAME /home/claudiom/src/cp2k/tests/QS/POTENTIAL
&MGRID
! CUTOFF 200
! REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_PGF_ORB 1.0E-16
&END QS
&PRINT
&MO_CUBES
NHOMO 5
NLUMO 5
&END
&E_DENSITY_CUBE
&END
&END PRINT
&SCF
EPS_SCF 1.0E-4
SCF_GUESS RESTART
MAX_SCF 60
&OT
&END OT
&OUTER_SCF
MAX_SCF 1
&END OUTER_SCF
&END SCF
#These are the coefficients used for B3LYP using VWN3, this is the
default Gaussian definition, but not recommended
&XC
&XC_FUNCTIONAL
&LYP
SCALE_C 0.81
&END LYP
&BECKE88
SCALE_X 0.72
&END BECKE88
&VWN
FUNCTIONAL_TYPE VWN3
SCALE_C 0.19
&END VWN
&XALPHA
SCALE_X 0.08
&END XALPHA
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-10
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 15.000
T_C_G_DATA /home/claudiom/src/cp2k/tests/QS/t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 768
EPS_STORAGE_SCALING 1.0E-1
&END MEMORY
FRACTION 0.20
&END HF
&END XC
&END DFT
&SUBSYS
&CELL
ABC 31.000 31.000 31.000
PERIODIC XYZ
&END CELL
&COORD
C 2.724300 -0.210525 1.679657
N 3.378813 0.142337 0.367635
C 2.628981 -0.547029 -0.747413
C 3.308675 1.641065 0.186405
C 4.824483 -0.335730 0.427386
C 5.707747 0.076171 -0.750114
C 7.039619 -0.686925 -0.723046
N -2.115674 0.098149 0.566927
S -1.065879 1.188462 -0.004405
O -0.096986 1.688012 0.992480
O -0.543935 0.938005 -1.360293
S -1.679594 -1.425080 0.861473
O -0.223810 -1.659926 0.878041
O -2.517197 -1.975152 1.928867
C -2.318886 2.581971 -0.206516
C -2.273741 -2.356150 -0.672280
F -3.277763 2.255810 -1.085288
F -1.666785 3.662915 -0.676494
F -2.893950 2.911808 0.957784
F -2.046785 -3.675730 -0.512894
F -1.628775 -1.949980 -1.775445
F -3.592764 -2.180301 -0.862609
H 3.269846 0.294602 2.481570
H 2.778648 -1.293048 1.815246
H 1.683606 0.110359 1.652541
H 1.595470 -0.201469 -0.749459
H 2.666731 -1.624615 -0.575470
H 3.104631 -0.308923 -1.698754
H 3.927011 2.115369 0.954315
H 2.265541 1.948040 0.284571
H 3.693613 1.904240 -0.800118
H 4.768472 -1.425574 0.513280
H 5.238050 0.053710 1.365517
H 5.910151 1.153814 -0.709845
H 5.210145 -0.119752 -1.706544
H 7.575766 -0.520996 0.219045
H 6.886641 -1.766428 -0.838317
H 7.681022 -0.342145 -1.545307
&END COORD
&KIND H
BASIS_SET 6-31Gxx
POTENTIAL ALL
&END KIND
&KIND F
BASIS_SET 6-31Gxx
POTENTIAL ALL
&END KIND
&KIND C
BASIS_SET 6-31Gxx
POTENTIAL ALL
&END KIND
&KIND N
BASIS_SET 6-31Gxx
POTENTIAL ALL
&END KIND
&KIND S
BASIS_SET 6-31Gxx
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET 6-31Gxx
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT HF-ion-pair
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
ECHO_INPUT
&END GLOBAL
More information about the CP2K-user
mailing list