[Wien] could not reproduced Elastic properties for CsCl

[Fecher, Gerhard]

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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