NaNs in wave function cube files

Claudio marg... at gmail.com
Wed Nov 18 10:56:19 CET 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



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