The Kohn Sham matrix is not 100% occupied

Claudio marg... at gmail.com
Tue Nov 17 16:52:29 CET 2009


OK, so I compiled today's CVS version of cp2k. The input file follows
at the end of this message. The memory leak errors are gone, but my
cubes are still full of NaNs.

Disregard the fact that this system has an unpaired electron, I get
the same result with a closed shell system. The one below is just an
example. The size of the box is large because I am just testing the
effect of the cutoff. This is just a small test  system, what I am
really trying to run is a snapshot of a liquid made of these
molecules.

&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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