NaNs in wave function cube files

mguidon manuel... at gmail.com
Thu Nov 19 16:45:34 CET 2009


Hi Claudio.

Does the problem also occur if you run with appropriate periodic
settings (i.e. correct box size and correct cutoff radius for the
truncated Coulomb operator) ?
What about a pure GGA calculation without HFX. Does this work?

Manuel

On Nov 19, 1:36 pm, Claudio <marg... at gmail.com> wrote:
> 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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