[Wien] could not reproduced Elastic properties for CsCl

[fatima DFT]

aah, I might have been doing another mistake if you were not tell me.
It crystallise in 221 and in my case it is 225. :)

Thank you very much Sir.

Fatima

On Mon, May 8, 2017 at 11:39 AM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> and what about the space group ?
>
> 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 fatima
> DFT [fatimadft5 at gmail.com]
> Gesendet: Montag, 8. Mai 2017 07:59
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] could not reproduced Elastic properties for CsCl
>
> Thank you very much Sir,
> I took the cif file for a repository and lattice parameters are ~7.062 Ang.
> Now I see in literature that the lattice parameter of CsCl is ~4.1Ang.
>
> Let me do an another calculation and see how results are changing.
>
> Thank you Sir,
>
> Regards
> Fatima
>
> On Mon, May 8, 2017 at 11:13 AM, Fecher, Gerhard <fecher at uni-mainz.de
> <mailto:fecher at uni-mainz.de>> wrote:
> are you sure that this is CsCl ?
> I always thought that CsCl is simple cubic with a=4.1 AA (and not fcc like
> NaCl), isn't it.
>
> 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<mailto:wien-
> bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von fatima DFT [
> fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>]
> Gesendet: Sonntag, 7. Mai 2017 21:16
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] could not reproduced Elastic properties for CsCl
>
> Dear Sir
>
> I tried to reproduce results for elastic properties of CsCl with
> Wien2k_16.1 as mentioned in original paper  of Prof. R. Golesorkhtarbar et
> al. 2013
> As mentioned in the paper the authors suggested to use RMT=2.0. k-mesh= 15
> x 15 x 15, RKmax=9 with PBESol.
> They suggested an optimal value of Langragian deformation between
> [0.05-0.08] (for higher order any value of neta is possible).
>
>
> 1. The original structure is: CsCl.struct_orig<https://
> sites.google.com/site/dftfatima5/letter/mailing-
> list-queries/CsCl.struct_orig>  optimised with run_lapw -ec 0.00001   -p
> -cc 0.0001  -red 5%. kmesh 15 15 15. Forces are not present in struct file
> so I left -fc switch.
>
> 2. The well optimised structure is: CsCl.struct<https://sites.
> google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.struct_orig>
>
> 3. The entire optimised directory: CsCl.tar.gz<https://sites.
> google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.tar.gz>
>
> I tested two  case with the optimised struct mentioned in link 2 to
> calculate the elastic properties:
>
> A. RMT=2.5, k-mesh= 15 x 15 x 15, RKmax=9 with PBESo, -ec 0.0001 eta=0.05,
> deformation =7 with energy approach.
>
> I got the result: ElaStic_2nd.out<https://sites.
> google.com/site/dftfatima5/letter/mailing-list-queries/ElaStic_2nd.out>
> with strain and order ElaStic_2nd.in<https://sites.
> google.com/site/dftfatima5/letter/mailing-list-queries/ElaStic_2nd.in>.
> these obtained results are very far from the results reported in paper:
> Second last colum of Table10.
>
> The entire directory is: CsCl_elast.tar.gz<https://sites.google.com/site/
> dftfatima5/letter/mailing-list-queries/CsCl_elast.tar.gz>
>
> B. For second approach I used RMT=2.0 at suggested in the paper and
> eta=0.08, deformation =7 with  -ec 0.00001 -cc 0.0001
> The summery of results are here: Energy-vs-Strain.tar.gz<https:
> //sites.google.com/site/dftfatima5/letter/mailing-
> list-queries/Energy-vs-Strain.tar.gz> with input and output parameters.
>
> In this case results are somewhat improved but still far from the reported
> data.
>
>
> Could you please help me why I am not getting results in the vicinity?
> It would be much helpful if Prof. Peter pass the information to the
> developers of Elastic code.
>
> Let me know if I can provide any additional information.
>
> Warm regards
>
> Fatima
>
>
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