[CPMD-list] Error in G-order

[Sergei Lisenkov]

Dear CPMD authors and users,

I try to optimize the wavefunctions of large cluster, using Goedekkere pseudos. But I got error:

  112      F      27.630717      17.552501      11.892053       3
  113      F      22.639792      17.396697      11.962183       3
  114      F      24.981267      20.085228       8.787492       3
  115     Na      25.441891      20.087894      30.139231       3
 ****************************************************************

 NUMBER OF STATES:                                            223
 NUMBER OF ELECTRONS:                                   445.00000
 CHARGE:                                                  0.00000
 ELECTRON TEMPERATURE(KELVIN):                            0.00000
 OCCUPATION
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  1.0

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

 ****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *      C    12.0112   1.2000   NO   GOEDECKER      S  NONLOCAL *
 *                                                  P  NONLOCAL *
 *                                                  D     LOCAL *
 *      H     1.0080   1.2000   NO                  S     LOCAL *
 *     As    74.9220   1.2000   NO   GOEDECKER      S  NONLOCAL *
 *                                                  P  NONLOCAL *
 *                                                  D  NONLOCAL *
 *                                                  F     LOCAL *
 *      F    18.9984   1.2000   NO   GOEDECKER      S  NONLOCAL *
 *                                                  P  NONLOCAL *
 *                                                  D     LOCAL *
 *     Na    22.9898   1.2000   NO   GOEDECKER      S  NONLOCAL *
 *                                                  P  NONLOCAL *
 *                                                  D     LOCAL *
 ****************************************************************


 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0  211379 1691085      90    3850   15394      56     144
     1  211365 1691043      90    3850   15394      55     144
     2  211371 1690915      90    3849   15393      56     144
     3  211382 1691072      90    3848   15392      56     144
  GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER


 PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NHG) [PROC=   0]

I am using new version (3.9.1). Is it my problem or code's problem?

Thanks,
 Sergey