<div dir="ltr"><div class="gmail_extra"><div class="gmail_quote"><div>Sir, See my pointwise answer:</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Did you save case.in0 after you changed to option 15 ?<br></blockquote><div><br></div><div>Yes, I saved after case.in0 after replacing PBE with 15.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
and did you NOT run again the initialisation (for PBE) after you changed to option 15 in case.in0 ?<br></blockquote><div><br></div><div>I did not run init_lapw again after replacing PBE with 15.<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
If you use the new switches EX_... etc, and the results differ from earlier work, may be you have to set to the same correlation energy and potential (EC_xxx, VC_xxx) , that was used by Madsen<br></blockquote><div><br></div><div>Sir, I do not know which switched Pof. Madsen used for EC_xx and VC_xx. It is not mentioned in the paper so simpley I used NONE. Could you please tell me what switched I should use with EC/VC_xxx?</div><div><br></div><div>Regards</div><div>Fatima</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<span class=""><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>
</span>Gesendet: Montag, 15. Mai 2017 11:56<br>
<span class="">An: A Mailing list for WIEN2k users<br>
</span>Betreff: Re: [Wien] Coult not reproduced results of CoSb3<br>
<span class=""><br>
Sir, I did not test the options 25 and 26 but I tested option 15 which is exactly same as PBE. So, the option 15 is not the correct option.<br>
I initialised the case with option 15. when I saw case.in0 file PBE was printed there. I replaced that PBE with "15" and calculated further properties.<br>
In another directory, I ran the case with PBE option and compared results obtained from both and both are exactly same.<br>
<br>
Option EX_EV93 EC_NONE VX_EV93 VC_NONE gave me quite different results but then mu results are not in agreement with the reported in the test case of Boltztrap.<br>
<br>
Please correct me where I have mistaken? My thermoelectric properties are quite different that reported in test case.<br>
<br>
Warm regards<br>
Fatima<br>
<br>
<br>
</span><span class="">On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>>> wrote:<br>
If I read the code correctly then options 15, 25, and 26 should still be related to the functional of Engel and Vosco<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">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>] im Auftrag von fatima DFT [<a href="mailto:fatimadft5@gmail.com">fatimadft5@gmail.com</a><mailto:<a href="mailto:fatimadft5@gmail.com">f<wbr>atimadft5@gmail.com</a>>]<br>
<span class="">Gesendet: Samstag, 13. Mai 2017 23:18<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Coult not reproduced results of CoSb3<br>
<br>
Dear Sir<br>
<br>
I tried to reproduce the case.trace and case.condtens provide with Boltztrap test case.<br>
I took CoSb3.struct<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_ex.struct" rel="noreferrer" target="_blank">https://sites.<wbr>google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>CoSb3_ex.struct</a>> file and run it with EX_EV93 EC_NONE VX_EV93 VC_NONE (which is supposed for EV approach), RKMax=5.5, numk 300 shifted, non-sp, -ecut -6 Gmax=12, and then after scf I took 24000 non-shifted mesh after as mentioned in the calculation part of the original paper of Boltztrap: Madsen et al. Commun. 2006 under section: 3.1.2. Test case: CoSb3.<br>
<br>
scf was run using: run_lapw -p -i 300 -ec 0.00001 -cc 0.0001<br>
<br>
I see in the case of CoSb3 the authors reported FER: 0.55475(Ry) for a thermoelectric part but here I am getting 0.6497801651 with a gap 0.0554 Ry.<br>
.<br>
A complete scf run is here: CoSb3_15.tar.gz<<a href="https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_15.tar.gz" rel="noreferrer" target="_blank">https://sites.<wbr>google.com/site/dftfatima5/<wbr>letter/mailing-list-queries/<wbr>CoSb3_15.tar.gz</a>>,<br>
<br>
<br>
I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher Fecher<<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04252.html" rel="noreferrer" target="_blank">http://www.mail-<wbr>archive.com/wien@zeus.<wbr>theochem.tuwien.ac.at/<wbr>msg04252.html</a>> and Dr. <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg03990.html</a>> Tran<<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html" rel="noreferrer" target="_blank">http://www.mail-archive.<wbr>com/wien@zeus.theochem.tuwien.<wbr>ac.at/msg03990.html</a>> got FER: 0.4971964326, GAP 0.0443(Ry). If I run init_lapw for option 15 then it runs for PBE-GGA while prof Fecher and Dr. Tran suggested option 15 for EV-GGA.<br>
<br>
Could you please correct me where I did a mistake?<br>
<br>
Warm regards<br>
<br>
Fatima<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
</span><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.<wbr>tuwien.ac.at</a>><br>
<div class="HOEnZb"><div class="h5"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
</div></div></blockquote></div><br></div></div>