cp2k/4.1 elf_cube CPASSERT failed

Alex Vozny ovo... at gmail.com
Sat Dec 10 19:37:17 CET 2016


Hi all,

I've added to a well-working input
      
&ELF_CUBE
  STRIDE 6
  &EACH
     GEO_OPT 5
  &END EACH
 &END ELF_CUBE

and get an error:

               ----- ELF is computed on the real space grid -----


 ELF is written in cube file format to the file:

 ELF_S1

 *******************************************************************************
 *   ___                                                                   
    *
 *  /                                                                       
   *
 *[ABORT]                                                                   
   *
 * ___/                               CPASSERT failed                       
   *
 *  |                                                                       
   *
 *O/|     /                                                                 
   *
 *| |     /                                                                 
   *
 *       **                                       
pw/realspace_grid_cube.F:142 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

           10 pw_to_cube
            9 qs_scf_post_elf
            8 scf_post_calculation_gpw
            7 qs_energies
            6 qs_forces
            5 cp_eval_at
            4 cp_cg_main
            3 geoopt_cg
            2 cp_geo_opt
            1 CP2K
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