[Wien] abnormal behaviour in lattice parameters with applied pressure

[Dr. K. C. Bhamu]

Thank you Prof. Gerhard for taking concern on this thread.

I corrected my mistake and everything is alrigh. I should not reoptimize.

Bhamu


what do you "optimize" after you applied the pressure ?
>
> You have the optimized lattice parameter, then you use the lattice
> parameter (volume) under pressure, and then you optimize it again
> I would expect that you find always the same lattice parameter (within
> numerical noise),
> what do you expect ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbhamu85 at gmail.com]
> Gesendet: Dienstag, 27. Juni 2017 12:54
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] abnormal behaviour in lattice parameters with applied
> pressure
>
> Dear Prof. Peter and other Wien2k users
>
> *The parent structure file for all below calculations was well-optimized
> one and then I performed two calculations with applied pressure.
>
> I am trying to do pressure calculation of a ternary compound. I applied
> pressure from 0 to 14GPa in step of 2GPa. Without optimization, I see a
> clear decrease in the lattice parameters.
> Unoptimised lattice parameters with mentioned pressure (in GPa).
> 0P  19.246483
> 2P  19.094359
> 4P  18.959055
> 6P  18.836998
> 8P  18.726089
> 10P  18.624460
> 12P  18.530711
> 14P  18.443746
>
>
> But when I optimize the lattice parameters the lattice parameters first
> decrease up to 4P then increase up to 12P and then decrease for 14P.
>
> 0P      19.248
> 2P      19.2479
> 4P      19.245
> 6P      19.248
> 8P      19.2489
> 10P     19.2504
> 12P     19.251
> 14P     19.2507
>
> So my queries are:
>
> 1. Please comment on this trend in lattice parameters.
>
> 2. In the case of 0P and 6P, the optimized lattice parameters are same
> which will give the same case.struct file. Obviously, the results for 0P
> and 6P would be same. I wonder if someone could give input on this
> situation. The applied pressure should change the properties.
>
>
>
> Regards
>
> Bhamu
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