[Wien] Coult not reproduced results of CoSb3
fatima DFT
fatimadft5 at gmail.com
Tue May 16 13:44:21 CEST 2017
Dear Sir,
Thank you very much for your detailed reply. It is very informative and I
got the results what we expected.
A comparison for :FER and :GAP (Ry) is below:
:FER :GAP
option 15 0.5740619683 0.0478 >>>
chemical potential (mue): 0.5501619683
option 25 : 0.5820501038 0.0464
option 26 : 0.5820700726 0.0464
EX/VX_EV93 EC/VC_NONE: 0.6497801651 0.0554
The above comparison confirms that option 15 gives the results as you told
(it includes EC_xx and VC_XX also) and that's why I have a clear difference
between FER obtained from option 15 and EX_EV93 EC_NONE VX_EV93 VC.
Now we can do a better comparison with the provided test case:
The FER reported by Madsen is:0.55475 in case.intrance file which is
nearly equal is we replace it with the value of mue obtained from option 15
that is:0.5501619683.
I ran Boltztrap using both values (FER and mue) but my
case.trace/case.condtens are very different from the provided with Madsen.
I shall mention that I did not optimize the structure. I used the same
structure as provided by Madsen with test case.
One obtained with FER is attached here : case.trace
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/data.trace>
.
Still I am doing something wrong.
Warm regards
Fatima
On Tue, May 16, 2017 at 12:01 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:
>
> My earlier remark (probably it appears more than once or in different
ways in the mailing list)
> means that you cannot use the Engel-Vosko (EV) based functional for
optimitzation of the crystal structure.
>
> If you read the paper of Engel and Vosco, you find that they optimized
the exchange part of the functional.
> The method they used for that is the optimized potential model that is
sometimes also called exact exchange method.
> If you check the contributions to the energy you will find that the EV
contributes a much different amount of exchange energy Ex to the
exchange-correlation energy Exc
> compared to other GGA's say Perdew-Burke-Ernzerhof (PBE).
>
> Note that (nearly) all exchange-correlation functionals have an exchange
and a correlation part.
> (There might be methods where one or the other is not needed to be
calculated, but that's a different story)
> Exception appear if the two parts cannot be divided from each other.
Examples may be the Slater X_alpha fuctional or the Kohn-Sham functional
that is sometimes called an exchange-only functional.
> If you read the paper of Engel and Vosco carefully, you will find that
the latter, the Kohn-Sham xc functional, still enters
> the exchange potential and energy (v_x and E_x) of the Engel Vosko GGA as
v^LDA, E^LDA.
> Indeed, one can use the Engel-Vosko functional as an exchange-only
functional, however, in the old option 15 it was used together with the
Perdew-Wang correlation part
> and thus the results will be different if you compare the "exchange-only"
calculation to an "exchange-correlation" calculation.
>
> Note: The EV93 + PW91 functional may lead to strange magnetic states in
spin polarized calculations.
> I use it only for semiconductors to "correct" the size of the band gap,
as it is as a simple GGA much faster than other methods.
>
> For more you should always read and understand the original papers on the
different functionals before using them.
>
> 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 14:49
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Coult not reproduced results of CoSb3
>
> 1. For numeric options:
>
> Let me do a more careful calculation and will update.
>
> 2. For EX_EV93 EC_NONE VX_EV93 VC_NONE:
>
> I read one of your thread<
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03993.html>
where you mentioned that: Note that the Engel-Vosko GGA is not designed
for total energies but optimized for exact exchange only.
>
> 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.
>
> Regards
> Fatima
>
> On Mon, May 15, 2017 at 5:22 PM, Fecher, Gerhard <fecher at uni-mainz.de
<mailto:fecher at uni-mainz.de>> wrote:
> 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<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 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><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: 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>><mailto: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>><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<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>><mailto:
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
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