[Wien] could not reproduced Elastic properties for CsCl

Mon May 8 21:14:08 CEST 2017

Hello Sir
Now, I am in excellent agreement to the reported data.

I still have some doubts that I want to know:
Could you please mention few words about the graph: Dst03_d2E
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/Dst03_d2E.agr>.
I see the d2E value for 6th order fit always lies on the eta value that I
choose for the calculation and for 4th and 2nd order they are shifted
towards lower eta value.

I am still doing some more testing and will ask you some more question
which will depend on structure file of the material.

Warn regards
Fatima

On Mon, May 8, 2017 at 11:52 AM, fatima DFT <fatimadft5 at gmail.com> wrote:

> 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
>> @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.goog
>> le.com/site/dftfatima5/letter/mailing-list-queries/CsCl.struct_orig>
>>
>> 3. The entire optimised directory: CsCl.tar.gz<https://sites.goog
>> le.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.g
>> oogle.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://site
>> s.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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>>
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>
>
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