[Wien] Coult not reproduced results of CoSb3

[Fecher, Gerhard]

On my computer all three options 15, 25, and 26 are working as expected.

Did you save case.in0 after you changed to option 15 ?
and did you NOT run again the initialisation (for PBE) after you changed to option 15 in case.in0 ?

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

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, 15. Mai 2017 11:56
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Coult not reproduced results of CoSb3

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.
 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.
In another directory, I ran the case with PBE option and compared results obtained from both and both are exactly same.

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.

Please correct me where I have mistaken? My thermoelectric properties are quite different that reported in test case.

Warm regards
Fatima


On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
If I read the code correctly then options 15, 25, and 26 should still be related to the functional of Engel and Vosco

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 at zeus.theochem.tuwien.ac.at>] im Auftrag von fatima DFT [fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>]
Gesendet: Samstag, 13. Mai 2017 23:18
An: A Mailing list for WIEN2k users
Betreff: [Wien] Coult not reproduced results of CoSb3

Dear Sir

I tried to reproduce the case.trace and case.condtens provide with Boltztrap test case.
I took CoSb3.struct<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_ex.struct> 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.

scf was run using:  run_lapw -p -i 300 -ec 0.00001 -cc 0.0001

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.
.
A complete scf run is here: CoSb3_15.tar.gz<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CoSb3_15.tar.gz>,


I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher Fecher<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04252.html> and Dr. <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html> Tran<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03990.html>  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.

Could you please correct me where I did a mistake?

Warm regards

Fatima
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