ERROR in rs_pw_transfer during cell optimization

[Matt W]

Hi,

which version of CP2K are you running? There was a bug fix for NPT and the 
GAPW method several months ago.

Matt

On Tuesday, September 15, 2015 at 5:11:44 PM UTC+1, Olivia Lynes wrote:
>
> Is it still the case that the GAPW stress tensor is not debugged?
>
> I'm getting a similar error when I run an AIMD calculation with GAPW and 
> Mg.
>
> *************************************************************
>  *** ERROR in rs_pw_transfer (MODULE realspace_grid_types) ***
>  *************************************************************
>
>  *** Different rs and pw indentitfiers ***
>
>  *** Program stopped at line number 740 of MODULE realspace_grid_types ***
>
>  ===== Routine Calling Stack ===== 
>
>            14 rs_pw_transfer_RS2PW_280
>            13 rs_pw_transfer
>            12 put_rho0_on_grid
>            11 prepare_gapw_den
>            10 qs_ks_build_kohn_sham_matrix
>             9 rebuild_ks_matrix
>             8 qs_ks_update_qs_env
>             7 init_scf_loop
>             6 scf_env_do_scf
>             5 qs_energies_scf
>             4 qs_forces
>             3 velocity_verlet
>             2 qs_mol_dyn_low
>             1 CP2K
>  CP2K| Abnormal program termination, stopped by process number 0
>
> I've attached my input and output file for the job. It seems to be working 
> with GPW without issue, but ideally this job will be replicated with Mg 
> which needs GAPW as I understand it.
>
> Many thanks
>
> Olivia
>
>
>
> On Wednesday, March 4, 2009 at 5:04:02 PM UTC, 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
>
>
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