[Wien] force optimisation for a high symmetry direction

[fatima DFT]

Thank you so much Sir.



On Tue, May 23, 2017 at 3:02 AM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> 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
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