[Wien] Coult not reproduced results of CoSb3
fatima DFT
fatimadft5 at gmail.com
Sun May 21 16:57:42 CEST 2017
Dear Prof. Gerhard
Here are my results with option 15.
Could you please have a look on my query, why my :FER is still not in
tune with that reported by Madeson in test case of CoSb3?
Regards
On Tue, May 16, 2017 at 5:14 PM, fatima DFT <fatimadft5 at gmail.com> wrote:
> 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.
>
> 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
>> _______________________________________________
>> Wien mailing list
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