NaNs in wave function cube files

Claudio marg... at gmail.com
Thu Nov 19 17:58:27 CET 2009


Normal dft calculations with pbc have always worked fine for me
( though basis set was the GTH).

The reason that I am doing this is because I have been experimenting
with SIC and for my problem this seems to play a very important role
so I wanted to compare results of PBE including SIC with those from
b3lyp since b3lyp should fix some of the self interaction problems
(without needing SIC).

It is only when I tried things with periodic HF (through b3lyp) using
6-31g** as you can see in the example below that problems came up.

This happens whether you use cutoff or you don't. Energies with and
without cutoff are very similar so this is not really a problem.

BTW, what's not correct about the input below?
It's a pair of ions with an extra electron in a box that is larger
than the system and a cutoff that is less than 1/2 of the box. This
should be a valid calculation right?


Thanks!!
Claudio

On Nov 19, 9:45 am, mguidon <manuel... at gmail.com> wrote:
> 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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