[Wien] force optimisation for a high symmetry direction

[Laurence Marks]

If you have a structure with high symmetry such that the atom
positions are not variables, then you do not relax the positions.

Do not change one unless you have a really good physical reason, otherwise GIGO.

On Mon, May 22, 2017 at 4:06 PM, fatima DFT <fatimadft5 at gmail.com> wrote:
> Dear Dr. Tran,
>
> I just finished the calculation for structure relaxation using: min -j
> 'runsp_lapw -p -ec 0.0001 -cc 0.001 -i 800 -fc 2 -NI'
>
> at the output it seems to me that my structure converses without any
> problem but in job file I see an error:
>
> and I am getting below message:
>
> Image              PC                Routine            Line
> Source
> mini               000000000044CFE5  Unknown               Unknown  Unknown
> mini               000000000040772E  haupt_                    179  haupt.f
> mini               000000000040E700  MAIN__                     25  mini.f
> mini               0000000000403906  Unknown               Unknown  Unknown
> libc.so.6          0000003A3FE1ECDD  Unknown               Unknown  Unknown
> mini               00000000004037F9  Unknown               Unknown  Unknown
>
> I after taking google help I realized that my structure is having very
> high symmetry and does not have internal forces.
>
> on the mailing list I got the answer that if one want to optimize the
> internal forces, we need to disturb the one of atomic position.
>
> My query is:
> My system is PbCrO3 (221). Which position do I need to shift to do
> internal force optimization, in which direction and how much?
>
>
>
> Thank you very much!
>
> Fatima
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A