[CPMD-list] problem of using USPP in cpmd

[Juerg Hutter]

Hi

you can try to change the following two lines in the
file aainit.F

145c145
<       CALL AZZERO(U,LX*MX*MX)
---
>       CALL AZZERO(U,2*LX*MX*MX)
228c228
<       CALL AZZERO(AA,LIX*MIX*LIX*MIX*LX*MX)
---
>       CALL AZZERO(AA,2*LIX*MIX*LIX*MIX*LX*MX)

This will most likely fix the problem.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Sat, 28 Dec 2002, chenghuiqc wrote:

> 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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