Re: [Wien] Coult not reproduced results of CoSb3

[fatima DFT]

Thank you very much Sir,
Last and final question for this thread: Please have a look at the chart of
carrier concentration at :FER.
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/Comparision.xlsx
 in the excel sheet.
 What I calculated is named with my data and for Madsen I named it CoSb3.
In my case the initial and final value of carrier concentration are
0.01765558 and 0.07576401, respectively while in Madsen it ranges from
0.01137173 to 0.03217826 in the Tem range 100 to 800K.

>From Seeback coefficient at Tem_100K I got Seeback coefficient values
 0.001592  and -0.001695  while from Madsen's data I see: 0.001416 and
-0.001514.

Can we ignore this difference?


On Sun, May 21, 2017 at 8:44 PM, Laurence Marks 
wrote:
> If I am reading this right, you are concerned about a difference of
> 0.004 Ryd between a 1993 calculation and a recent one. Since :FER is a
> relative number, not an absolute one, there are many, many, many small
> numerical changes which can easily give such a minor difference. I
> don't think this should be a concern.
>
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Re: [Wien] Coult not reproduced results of CoSb3

[Laurence Marks]

If I am reading this right, you are concerned about a difference of
0.004 Ryd between a 1993 calculation and a recent one. Since :FER is a
relative number, not an absolute one, there are many, many, many small
numerical changes which can easily give such a minor difference. I
don't think this should be a concern.

On Sun, May 21, 2017 at 9:57 AM, fatima DFT  wrote:
> 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  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 :0.58207007260.0464
>> 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 
>> 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima
>>> DFT [fatimad...@gmail.com]
>>> Gesendet: Montag, 15. Mai 2017 14:49
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: 

Re: [Wien] Coult not reproduced results of CoSb3

[fatima DFT]

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  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 :0.58207007260.0464
> 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 
> 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima
>> DFT [fatimad...@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
>> 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 

Re: [Wien] XC-functional Option 15 in version 16

[fatima DFT]

Dear Prof. Gerhard

This thread is here:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15803.html

I can confirm that the option 15 is giving results in the vicinity of
the reported. I just initialised the case and updated the option 15 in
case.in0 and then proceeded for scf.

But I still have some query on my follow-up email to the mailing list.


On Sun, May 21, 2017 at 8:02 PM, Fecher, Gerhard  wrote:
> What just repeats last weeks the discussion with 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
> t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
> Gesendet: Sonntag, 21. Mai 2017 13:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] XC-functional Option 15 in version 16
>
> I have just tested that for diamond and I got the same
> band gap with versions 13 and 16 of WIEN2k.
>
> Can you grep for :POT and :GAP in both case.scf:
> grepline :POT "case.scf" 1
> grepline :GAP "case.scf" 1
>
> FT
>
> On Sunday 2017-05-21 13:14, afiq radzwan wrote:
>
>>Date: Sun, 21 May 2017 13:14:40
>>From: afiq radzwan 
>>Reply-To: A Mailing list for WIEN2k users 
>>To: A Mailing list for WIEN2k users 
>>Subject: [Wien] XC-functional Option 15 in version 16
>>
>>Dear WIEN2K users,
>>I have upgraded wien2k version from 13 to 16 on a 32-core machine. Before 
>>this in version 13, I was running using XC-functional option 15(EV-GGA) and I 
>>want to
>>run the same  XC-functiona in version 16 but its use different format  in 
>>case.in0 to define XC-functional instead of numerical format. So by referring 
>>to
>>SWITCH_LIST.odt in SRC_lapw0, I defined the EV-GGA in my case.in0  as shown 
>>below:-
>>
>>TOT  EX_EV93 EC_PW91 VX_EV93 VC_PW91
>>(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
>>NR2V  IFFT  (R2V)
>>  90  30  902.00  1min IFFT-parameters, enhancement factor, iprint
>>
>>
>>But I tried to calculate the total DOS in version 16 using the same 
>>structure(case.struct) with the same value of kpoint, rkmax and gmax as I ran 
>>before in
>>version 13, I cannot get the same band gaps in version 13. Same goes to my 
>>bandstructure.
>>
>>My questions are
>>1) Is it EV-GGA in option 15 in version 13 same in version 16?
>>
>>2) is there any way to use the numerical format to define XC- functional as 
>>in version 13?
>>
>>I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, but 
>>I couldn't solve my problem.
>>
>>
>>Thanks and regards
>>
>>
>>
>>
>>Afiq Radzwan,
>>Doctor of philosophy(Physics) candidate
>>Department of Physics,
>>Faculty of Science,
>>Universiti Teknologi Malaysia,
>>81310 UTM Johor Bahru, JOHOR,
>>MALAYSIA.
>>af...@live.utm.my afiqradzwan1...@gmail.com
>>+601112108576
>>
>>
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> SEARCH the MAILING-LIST at:  
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Re: [Wien] XC-functional Option 15 in version 16

[Fecher, Gerhard]

What just repeats last weeks the discussion with 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Sonntag, 21. Mai 2017 13:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] XC-functional Option 15 in version 16

I have just tested that for diamond and I got the same
band gap with versions 13 and 16 of WIEN2k.

Can you grep for :POT and :GAP in both case.scf:
grepline :POT "case.scf" 1
grepline :GAP "case.scf" 1

FT

On Sunday 2017-05-21 13:14, afiq radzwan wrote:

>Date: Sun, 21 May 2017 13:14:40
>From: afiq radzwan 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: [Wien] XC-functional Option 15 in version 16
>
>Dear WIEN2K users,
>I have upgraded wien2k version from 13 to 16 on a 32-core machine. Before this 
>in version 13, I was running using XC-functional option 15(EV-GGA) and I want 
>to
>run the same  XC-functiona in version 16 but its use different format  in 
>case.in0 to define XC-functional instead of numerical format. So by referring 
>to
>SWITCH_LIST.odt in SRC_lapw0, I defined the EV-GGA in my case.in0  as shown 
>below:-
>
>TOT  EX_EV93 EC_PW91 VX_EV93 VC_PW91
>(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
>NR2V  IFFT  (R2V)
>  90  30  902.00  1min IFFT-parameters, enhancement factor, iprint
>
>
>But I tried to calculate the total DOS in version 16 using the same 
>structure(case.struct) with the same value of kpoint, rkmax and gmax as I ran 
>before in
>version 13, I cannot get the same band gaps in version 13. Same goes to my 
>bandstructure.
>
>My questions are
>1) Is it EV-GGA in option 15 in version 13 same in version 16?
>
>2) is there any way to use the numerical format to define XC- functional as in 
>version 13?
>
>I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, but I 
>couldn't solve my problem.
>
>
>Thanks and regards
>
>
>
>
>Afiq Radzwan,
>Doctor of philosophy(Physics) candidate
>Department of Physics,
>Faculty of Science,
>Universiti Teknologi Malaysia,
>81310 UTM Johor Bahru, JOHOR,
>MALAYSIA.
>af...@live.utm.my afiqradzwan1...@gmail.com
>+601112108576
>
>
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Re: [Wien] XC-functional Option 15 in version 16

[tran]

I have just tested that for diamond and I got the same
band gap with versions 13 and 16 of WIEN2k.

Can you grep for :POT and :GAP in both case.scf:
grepline :POT "case.scf" 1
grepline :GAP "case.scf" 1

FT

On Sunday 2017-05-21 13:14, afiq radzwan wrote:


Date: Sun, 21 May 2017 13:14:40
From: afiq radzwan 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] XC-functional Option 15 in version 16

Dear WIEN2K users,
I have upgraded wien2k version from 13 to 16 on a 32-core machine. Before this 
in version 13, I was running using XC-functional option 15(EV-GGA) and I want to
run the same  XC-functiona in version 16 but its use different format  in 
case.in0 to define XC-functional instead of numerical format. So by referring to
SWITCH_LIST.odt in SRC_lapw0, I defined the EV-GGA in my case.in0  as shown 
below:-

TOT  EX_EV93 EC_PW91 VX_EV93 VC_PW91    
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)   
NR2V  IFFT  (R2V)
  90  30  90    2.00  1    min IFFT-parameters, enhancement factor, iprint


But I tried to calculate the total DOS in version 16 using the same 
structure(case.struct) with the same value of kpoint, rkmax and gmax as I ran 
before in
version 13, I cannot get the same band gaps in version 13. Same goes to my 
bandstructure.

My questions are
1) Is it EV-GGA in option 15 in version 13 same in version 16?

2) is there any way to use the numerical format to define XC- functional as in 
version 13?

I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, but I 
couldn't solve my problem.


Thanks and regards




Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
MALAYSIA.
af...@live.utm.my afiqradzwan1...@gmail.com
+601112108576

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[Wien] XC-functional Option 15 in version 16

[afiq radzwan]

Dear WIEN2K users,
I have upgraded wien2k version from 13 to 16 on a 32-core machine. Before
this in version 13, I was running using XC-functional option 15(EV-GGA) and
I want to run the same  XC-functiona in version 16 but its use different
format  in case.in0 to define XC-functional instead of numerical format. So
by referring to SWITCH_LIST.odt in SRC_lapw0, I defined the EV-GGA in my
case.in0  as shown below:-

TOT  EX_EV93 EC_PW91 VX_EV93 VC_PW91
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
NR2V  IFFT  (R2V)
  90  30  902.00  1min IFFT-parameters, enhancement factor, iprint


But I tried to calculate the total DOS in version 16 using the same
structure(case.struct) with the same value of kpoint, rkmax and gmax as I
ran before in version 13, I cannot get the same band gaps in version 13.
Same goes to my bandstructure.

My questions are
1) Is it EV-GGA in option 15 in version 13 same in version 16?

2) is there any way to use the numerical format to define XC- functional as
in version 13?

I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
but I couldn't solve my problem.


Thanks and regards




Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
MALAYSIA.
af...@live.utm.my afiqradzwan1...@gmail.com
+601112108576
___
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