ERROR in rs_pw_transfer during cell optimization

Olivia Lynes livl... at gmail.com
Tue Sep 15 18:11:44 CEST 2015


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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