<div dir="ltr">1. For numeric options:<div><br></div><div>Let me do a more careful calculation and will update.</div><div><br></div><div>2. For EX_EV93 EC_NONE VX_EV93 VC_NONE:</div><div><br></div>I read one of your <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03993.html">thread</a> where you mentioned that: Note that the Engel-Vosko GGA is not designed for total energies but optimized for exact exchange only.<br><br>Then I looked to UG and in table 7.4 and 7.6 where I got the information for EX_xx and VX_xx only. So I considered EC_xx and VC_xx should be EC_NONE and VC_NONE, respectively.<div><br></div><div>Regards</div><div>Fatima</div><div><br></div><div><div class="gmail_extra"><div class="gmail_quote">On Mon, May 15, 2017 at 5:22 PM, 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I did a fast test with Si, and I have clearly different band gaps when switching between PBE (option 13) and EV exchange parts of the GGA with different Correlation parts (15, 25, 26, or the corresponding EX, EC, VX, VC switches)<br>
<br>
It seems to me that you do not realy know what you are doing when you are switching to different exchange-correlation functionals.<br>
<br>
Who told you that EX_EV93 EC_NONE VX_EV93 VC_NONE is supposed for EV approach ?<br>
<br>
Georg Madsen pointed in his paper only on (E. Engel, S.H. Vosko, Phys. Rev. B 47 (1993) 13164–13174.) but there is no hint on the correlation part,<br>
from the cited Engel Vosko paper one expects that this was taken from the Perdew Wang 1991 GGA, however, there are also hints on GEA.<br>
Option 15 corresponds to the Engel Vosko exchange part combined with Perdew Wang 1991 correlation part<br>
25 corresponds to the Engel Vosko exchange part combined with the LSDA correlation term<br>
26 to a combination of 15 and 25 (roughly speaking).<br>
<br>
PS.: I would wonder if for CoSb3 all different functionals would give the same result as PBE.<br>
<span class="gmail-"><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 13:04<br>
<span class="gmail-">An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Coult not reproduced results of CoSb3<br>
<br>
</span><span class="gmail-">Sir, See my pointwise answer:<br>
<br>
Did you save case.in0 after you changed to option 15 ?<br>
<br>
Yes, I saved after case.in0 after replacing PBE with 15.<br>
<br>
and did you NOT run again the initialisation (for PBE) after you changed to option 15 in case.in0 ?<br>
<br>
I did not run init_lapw again after replacing PBE with 15.<br>
<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>
<br>
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?<br>
<br>
Regards<br>
Fatima<br>
<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><span class="gmail-">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><span class="gmail-">Gesendet: Montag, 15. Mai 2017 11:56<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Coult not reproduced results of CoSb3<br>
<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="gmail-">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>><mailto:<a href="mailto:fecher@uni-mainz.de">fech<wbr>er@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fecher@<wbr>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>><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@<wbr>zeus.theochem.tuwien.ac.at</a><<wbr>mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.<wbr>theochem.tuwien.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>><mailto:<a href="mailto:fatimadft5@gmail.com">fa<wbr>timadft5@gmail.com</a><mailto:<a href="mailto:fatimadft5@gmail.com">fati<wbr>madft5@gmail.com</a>>>]<br>
<span class="gmail-">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>
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</div></div></blockquote></div><br></div></div></div>