ERROR in rs_pw_transfer during cell optimization

Andrzej kwa... at o2.pl
Wed Mar 4 17:04:02 UTC 2009


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


More information about the CP2K-user mailing list