<div dir="ltr">Thank you very much Sir,<div>I took the cif file for a repository and lattice parameters are ~7.062 Ang. </div><div>Now I see in literature that the lattice parameter of CsCl is ~4.1Ang.</div><div><br></div><div>Let me do an another calculation and see how results are changing.</div><div><br></div><div>Thank you Sir,</div><div><br></div><div>Regards</div><div>Fatima</div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, May 8, 2017 at 11:13 AM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">are you sure that this is CsCl ?<br>
I always thought that CsCl is simple cubic with a=4.1 AA (and not fcc like NaCl), isn't it.<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von fatima DFT [<a href="mailto:fatimadft5@gmail.com">fatimadft5@gmail.com</a>]<br>
Gesendet: Sonntag, 7. Mai 2017 21:16<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] could not reproduced Elastic properties for CsCl<br>
<span class=""><br>
Dear Sir<br>
<br>
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<br>
As mentioned in the paper the authors suggested to use RMT=2.0. k-mesh= 15 x 15 x 15, RKmax=9 with PBESol.<br>
They suggested an optimal value of Langragian deformation between [0.05-0.08] (for higher order any value of neta is possible).<br>
<br>
<br>
</span>1. The original structure is: CsCl.struct_orig<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.struct_orig" rel="noreferrer" target="_blank">https://<wbr>sites.google.com/site/<wbr>dftfatima5/letter/mailing-<wbr>list-queries/CsCl.struct_orig</a>> 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.<br>
<br>
2. The well optimised structure is: CsCl.struct<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.struct_orig" rel="noreferrer" target="_blank">https://sites.<wbr>google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>CsCl.struct_orig</a>><br>
<br>
3. The entire optimised directory: CsCl.tar.gz<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.tar.gz" rel="noreferrer" target="_blank">https://sites.<wbr>google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>CsCl.tar.gz</a>><br>
<span class=""><br>
I tested two case with the optimised struct mentioned in link 2 to calculate the elastic properties:<br>
<br>
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.<br>
<br>
</span>I got the result: ElaStic_2nd.out<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/ElaStic_2nd.out" rel="noreferrer" target="_blank">https://sites.<wbr>google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>ElaStic_2nd.out</a>> with strain and order ElaStic_2nd.in<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/ElaStic_2nd.in" rel="noreferrer" target="_blank">https://sites.<wbr>google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>ElaStic_2nd.in</a>>. these obtained results are very far from the results reported in paper: Second last colum of Table10.<br>
<br>
The entire directory is: CsCl_elast.tar.gz<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl_elast.tar.gz" rel="noreferrer" target="_blank">https://<wbr>sites.google.com/site/<wbr>dftfatima5/letter/mailing-<wbr>list-queries/CsCl_elast.tar.gz</a><wbr>><br>
<span class=""><br>
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<br>
</span>The summery of results are here: Energy-vs-Strain.tar.gz<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/Energy-vs-Strain.tar.gz" rel="noreferrer" target="_blank">https:<wbr>//sites.google.com/site/<wbr>dftfatima5/letter/mailing-<wbr>list-queries/Energy-vs-Strain.<wbr>tar.gz</a>> with input and output parameters.<br>
<span class=""><br>
In this case results are somewhat improved but still far from the reported data.<br>
<br>
<br>
Could you please help me why I am not getting results in the vicinity?<br>
It would be much helpful if Prof. Peter pass the information to the developers of Elastic code.<br>
<br>
Let me know if I can provide any additional information.<br>
<br>
Warm regards<br>
<br>
Fatima<br>
<br>
<br>
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</blockquote></div><br></div></div>