[Wien] Coult not reproduced results of CoSb3

Mon May 15 13:52:34 CEST 2017

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)

It seems to me that you do not realy know what you are doing when you are switching to different exchange-correlation functionals.

Who told you that EX_EV93 EC_NONE VX_EV93 VC_NONE  is supposed for EV approach ?

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, 
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.
Option 15 corresponds to the Engel Vosko exchange part combined with Perdew Wang 1991 correlation part
          25 corresponds to the Engel Vosko exchange part combined with the LSDA correlation term
          26 to a combination of 15 and 25 (roughly speaking).

PS.: I would wonder if for CoSb3 all different functionals would give the same result as PBE.

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 13:04
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Coult not reproduced results of CoSb3

Sir, See my pointwise answer:

Did you save case.in0 after you changed to option 15 ?

Yes, I saved after case.in0 after replacing PBE with 15.

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

I did not run init_lapw again after replacing PBE with 15.

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

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?

Regards
Fatima

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: 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><mailto: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><mailto: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><mailto: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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html