Sir,
Thank you Sir. Thank you very much for your response.
with regards,
On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
wrote:
> Forget the case_1, ..2,... files. These are intermediate files during
> force optimization.
>
> As you said, you will get final case_abc_1.scf, ..2,.. files. T
Forget the case_1, ..2,... files. These are intermediate files during force
optimization.
As you said, you will get final case_abc_1.scf, ..2,.. files. They should have
small forces (check it out)
and have optimized internal positions. These files (energies) and the
corresponding struct file
Dear wien2k users,
I have started simultaneous optimization of a,b,c of
an orthorhombic lattice by using "Option 6" in structure optimization
script.
I have also comment (#) runsp_lapw and uncomment "min_lapw" in
optimize.job such that the script should do force minimizat
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