<div dir="ltr"><div>Hello Sir</div>Now, I am in excellent agreement to the reported data.<div><br></div><div>I still have some doubts that I want to know:</div><div>Could you please mention few words about the graph: <a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/Dst03_d2E.agr">Dst03_d2E</a>. 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.<br></div><div><br></div><div><br></div><div>I am still doing some more testing and will ask you some more question which will depend on structure file of the material.</div><div><br></div><div><br></div><div><br></div><div>Warn regards</div><div>Fatima</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, May 8, 2017 at 11:52 AM, fatima DFT <span dir="ltr"><<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">aah, I might have been doing another mistake if you were not tell me.<div>It crystallise in <span style="font-size:13px">221 and in my case it is 225. :)</span></div><div><span style="font-size:13px"><br></span></div><div><span style="font-size:13px">Thank you very much Sir.</span></div><span class="HOEnZb"><font color="#888888"><div><span style="font-size:13px"><br></span></div><div><span style="font-size:13px">Fatima</span></div></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, May 8, 2017 at 11:39 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">and what about the space group ?<br>
<span><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" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>] im Auftrag von fatima DFT [<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>]<br>
</span>Gesendet: Montag, 8. Mai 2017 07:59<br>
<span>An: A Mailing list for WIEN2k users<br>
</span>Betreff: Re: [Wien] could not reproduced Elastic properties for CsCl<br>
<span><br>
Thank you very much Sir,<br>
I took the cif file for a repository and lattice parameters are ~7.062 Ang.<br>
Now I see in literature that the lattice parameter of CsCl is ~4.1Ang.<br>
<br>
Let me do an another calculation and see how results are changing.<br>
<br>
Thank you Sir,<br>
<br>
Regards<br>
Fatima<br>
<br>
</span><span>On Mon, May 8, 2017 at 11:13 AM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fe<wbr>cher@uni-mainz.de</a>>> wrote:<br>
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>
</span>Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces<wbr>@zeus.theochem.tuwien.ac.at</a>>] im Auftrag von fatima DFT [<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a><mailto:<a href="mailto:fatimadft5@gmail.com" target="_blank">f<wbr>atimadft5@gmail.com</a>>]<br>
<span>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>
<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>
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://sites<wbr>.google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>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.goog<wbr>le.com/site/dftfatima5/letter/<wbr>mailing-list-queries/CsCl.<wbr>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.goog<wbr>le.com/site/dftfatima5/letter/<wbr>mailing-list-queries/CsCl.tar.<wbr>gz</a>><br>
<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>
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/let<wbr>ter/mailing-list-queries/ElaSt<wbr>ic_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.g<wbr>oogle.com/site/dftfatima5/lett<wbr>er/mailing-list-queries/ElaSti<wbr>c_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://site<wbr>s.google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>CsCl_elast.tar.gz</a>><br>
<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>
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/dftfat<wbr>ima5/letter/mailing-list-<wbr>queries/Energy-vs-Strain.tar.<wbr>gz</a>> with input and output parameters.<br>
<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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