[CPMD-list] Stress Tensor Calculations

[Alex Merchant]

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
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           Applied Physics
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     Email: alex.merchant at rmit.edu.au
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