[CPMD-list] Stress Tensor Calculations

[Juerg Hutter]

Hi

the stress tensor is not fully implemented (debugged)
for PP with NLCC.
There are two solutions:
1) use a Ti PP without NLCC, maybe by including semi-core
   states (btw the stress tensor for US-PP is also not
   working).
2) program/debug the stress tensor for NLCC

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 Tue, 22 Oct 2002, Alex Merchant wrote:

> Dear All,
>
> Hi everyone, we're trying to do STRESS TENSOR calculations for an amorphous carbon containing Titanium atoms.
> We're using an LDA BLYP pseudopotential for carbon with a Ti_MT_BLYP_NLCC KLEINMAN-BYLANDER NLCC for Titanium. When we try and run the STRESS calculation CPMD returns with:
>
>  ****************************************************************
>
>
>  DEGREES OF FREEDOM FOR SYSTEM:                               372
>
>  EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
>   THIS NEEDS FIRST SOME PROGRAMING !
>
>
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   0]
> prun: /usr/users2/alex/bin/cpmd_353.x (pid 3935108) killed by signal 6
>
> Can anyone suggest what is happening, and if there is no immediate solution, an alternative work around to get STRESS ?
>
> Alex
>
> --
>     Dr Alex Merchant
>     Lecturer,
>     Department of Applied Physics
>     RMIT University
>     Mail Address:
>            Applied Physics
>            GPO  Box  2476V,
>            Melbourne 3001
>            Victoria, Australia.
>
>      Email: alex.merchant at rmit.edu.au
>      Phone:       (03) 9925 3388
>      Fax:            (03) 9925 5290
>      Message:   (03) 9925 2600
>
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>
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