[CP2K:1830] Re: ERROR in rs_pw_transfer during cell optimization

[Juerg Hutter]

Hi

Teo is correct, the GAPW stress tensor was never fully
debugged. I can't remember which terms were not working.
But anyway, the recent rewrite of parts of the GAPW code
might have solved (some) of the remaining issues.
Still one should first make thorough tests to check
the stress tensor and if it still fails.
The more input (test examples and clear problem reports)
we get the more likely that we will fix it in the near future.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 4 Mar 2009, Teodoro Laino wrote:

>
> Andrzej,
>
> This looks like a bug in the code at the level of the generation of RS
> grids from the PW grid.
> Somehow the RS grid is destroyed and created with a different PW_GRID
> (or updated with a different id_nr) than
> the one used for mapping the density. It could easily be something
> related to GAPW though, because quite few
> people are doing cell optimization with plain GPW and nobody has
> reported so far this problem.
>
> Anyway (Juerg please correct my statement if it's wrong) the stress
> tensor for GAPW is not fully working:
>
> -) the diagonal part is correct
> -) the outer diagonal terms are wrong
>
> therefore you won't get anything meaningful even without the above error
> message.
> Why don't you try with plain GPW?
>
> Cheers,
> Teo
>
>
>
> Andrzej wrote:
>> Dear Users,
>>
>> When I tried to perform cell optimization with the input below, I got
>> an error:
>> *
>>  *** ERROR in rs_pw_transfer  ***
>>  *
>>
>>
>>  *** different rs and pw indentitfiers  ***
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>            18 rs_pw_transfer_RS2PW_0
>>            17 rs_pw_transfer
>>            16 put_rho0_s_on_grid
>>            15 prepare_gapw_den
>>            14 qs_ks_build_kohn_sham_matrix
>>            13 qs_ks_update_qs_env
>>            12 init_scf_loop
>>            11 scf_env_do_scf
>>            10 qs_energies
>>             9 qs_forces
>>             8 cp_eval_at
>>             7 geoopt_bfgs
>>             6 cp_geo_opt
>>             5 cp_eval_at
>>             4 cp_cg_main
>>             3 geoopt_cg
>>             2 cp_cell_opt
>>             1 CP2K
>>
>> But the same settings work for ENERGY_FORCE.
>> Here is the input:
>> &GLOBAL
>>   PROJECT cellopt
>>   PRINT_LEVEL HIGH
>>   RUN_TYPE CELL_OPT
>>   SAVE_MEM
>>  FLUSH_SHOULD_FLUSH
>> &END GLOBAL
>> #&EXT_RESTART
>> #RESTART_FILE_NAME
>> #&END EXT_RESTART
>>
>> &MOTION
>>    &CELL_OPT
>>    KEEP_ANGLES
>>    OPTIMIZER CG
>>     &CG
>>      &LINE_SEARCH
>>       TYPE 2PNT
>>      &END LINE_SEARCH
>>     &END CG
>>    &END CELL_OPT
>>   &GEO_OPT
>>     MAX_ITER 500
>> #    OPTIMIZER CG
>>  &END GEO_OPT
>> &END MOTION
>>
>> &FORCE_EVAL
>>
>>   METHOD Quickstep
>>   STRESS_TENSOR NUMERICAL
>>
>>   &DFT
>> #    WFN_RESTART_FILE_NAME
>>     &MGRID
>>       CUTOFF 200
>>     &END MGRID
>>     &QS
>>        EPS_DEFAULT 1.0E-12
>>        MAP_CONSISTENT
>>        METHOD GAPW
>>     &END QS
>>     &SCF
>>       MAX_SCF 200
>>       EPS_SCF 1.0E-6
>> #      SCF_GUESS RESTART
>>       &OT
>>         MINIMIZER DIIS
>>         N_DIIS 7
>>      PRECONDITIONER  FULL_ALL
>>       &END OT
>>         &OUTER_SCF
>>         MAX_SCF 20
>>         &END OUTER_SCF
>>    &PRINT
>>           &RESTART_HISTORY OFF
>>           &END
>>           &RESTART
>>              &EACH
>>                 QS_SCF 0
>>             &END
>>              ADD_LAST NUMERIC
>>           &END
>>     &END
>>     &END SCF
>>     &XC
>>        &XC_GRID
>>           XC_DERIV SPLINE2
>>        &END XC_GRID
>>       &XC_FUNCTIONAL BLYP
>>       &END XC_FUNCTIONAL
>>       &vdW_POTENTIAL
>>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>          &PAIR_POTENTIAL
>>             TYPE GRIMME
>>          &END PAIR_POTENTIAL
>>       &END vdW_POTENTIAL
>>     &END XC
>>   &END DFT
>>   &SUBSYS
>>     &CELL
>>       A  4.279  0.0     0.0
>>       B -2.1395 3.70572 0.0
>>       C  0.0    0.0     5.761
>>       PERIODIC XYZ
>>     &END CELL
>>  &COORD
>> SCALED
>> H 0.33333333333333  0.66666666666667  0.97520000000000
>> H 0.17920000000000  0.82080000000000  0.26880000000000
>> H 0.66666666666667  0.33333333333333  0.02480000000000
>> H 0.82080000000000  0.17920000000000  0.73120000000000
>> H 0.17920000000000  0.35840000000000  0.26880000000000
>> H 0.82080000000000  0.64160000000000  0.73120000000000
>> H 0.64160000000000  0.82080000000000  0.26880000000000
>> H 0.35840000000000  0.17920000000000  0.73120000000000
>> B 0.33333333333333  0.66666666666667  0.18770000000000
>> B 0.66666666666667  0.33333333333333  0.81230000000000
>> Mg 0.00000000000000  0.00000000000000  0.00000000000000
>> &END COORD
>>     &KIND H
>>       BASIS_SET 6-31G*
>>       POTENTIAL ALL
>>     &END KIND
>>      &KIND B
>>       BASIS_SET 6-31G*
>>       POTENTIAL ALL
>>     &END KIND
>>     &KIND Mg
>>       BASIS_SET 6-31G*
>>       POTENTIAL ALL
>>     &END KIND
>>   &END SUBSYS
>> &END FORCE_EVAL
>>
>>
>> I have uploaded cellopt_err.tar file with all input/output/error
>> files.
>>
>> Can anyone be so kind and give me any advice how to correct my input?
>>
>> Andrzej
>>>
>>
>
>
> >
>