NaNs in wave function cube files

Claudio marg... at gmail.com
Thu Nov 19 13:36:59 CET 2009


BTW, I noticed there are no NaNs with 3-21g* instead.

Any ideas?


Thanks!

Claudio


On Nov 18, 3:56 am, Claudio <marg... at gmail.com> wrote:
> 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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