[CPMD-list] problem of using USPP in cpmd

[chenghuiqc]

Dear cpmd-list all,
  I am now using a vanderbilt Vanderbilt USPP in cpmd for a Fe
containing system. I found that if I include the Fe atom in my 
system we get the error  ****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *    Fe     55.8470   1.2000   NO              VANDERBILT      *
 *     C     12.0112   1.2000   NO              VANDERBILT      *
 *     O     15.9994   1.2000   NO              VANDERBILT      *
 *     N     14.0067   1.2000   NO              VANDERBILT      *
 *     H      1.0080   1.2000   NO              VANDERBILT      *
 ****************************************************************


 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0    7119   56911      24     454    1810      56      60
     1    7117   56902      24     454    1812      56      60
     2    7112   56849      24     453    1811      57      60
     3    7116   56914      24     456    1812      56      60
                G=0 COMPONENT ON PROCESSOR :     2
 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA

 ***    LOADPA| THE NEW SIZE OF THE PROGRAM IS   76955 kBYTES ***
 ***     RGGEN| THE NEW SIZE OF THE PROGRAM IS   78299 kBYTES ***
 !!!  ERROR  !!!   AP(ILP,IL,IK) =   0.00000********   4  9  9
 !!!  ERROR  !!!   AP(ILP,IL,IK) =   0.00000********   4  9  9
 !!!  ERROR  !!!   AP(ILP,IL,IK) =   0.00000********   4  9  9


 PROGRAM STOPS IN SUBROUTINE AAINIT|   [PROC=   2]


Who can tell me what's wrong with my USPP for Fe and how to solve
this problem? Thank you.

chenhui
Dept Chem,Nanjing Univ
P.R.China
______________________________________

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