[CP2K:2408] Re: NaNs in wave function cube files

Laino Teodoro teodor... at gmail.com
Thu Nov 19 22:08:36 CET 2009


Dear Claudio,

what you said:

> 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.


and

> 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.


is not correct.
The reality is that if you try a plain GGA-DFT with the same GAPW  
setup of your input file it does NOT work!
This means that HFX is NOT the source of this problem.

The problem is a bug (an arithmetic exception) which pops up with   
GAPW for certain values of the GTO (6-31Gxx) exponents: this is the  
source of the NaNs.

The input here below reproduces the problem (no HFX).
Teo

!---------------------------------------------------
&FORCE_EVAL
   METHOD Quickstep
   &DFT
     LSD
     CHARGE -1
     MULTIPLICITY 2
     BASIS_SET_FILE_NAME EMSL_BASIS_SETS
     POTENTIAL_FILE_NAME 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 1
           &OT
           &END OT
     &END SCF
     &XC
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
     &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


On 19 Nov 2009, at 17:58, Claudio wrote:

> 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
>
> --
>
> You received this message because you are subscribed to the Google  
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/ 
> group/cp2k?hl=.
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20091119/e9346712/attachment.html>


More information about the CP2K-user mailing list