date:20170515

Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu

yes, I do care for it always. I suspect only for a combination of
PBEsol+mBJ and not it is clear.

thank you very much.

Bhamu




On Tue, May 16, 2017 at 3:16 AM, delamora  wrote:

> As far as I know, you cannot change anything when you are using mBJ, so
> you need to optimize before
>
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Re: [Wien] mBj with PBESOL

2017-05-15 Thread delamora

As far as I know, you cannot change anything when you are using mBJ, so you 
need to optimize before 
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Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran

If some combination of methods consists of LDA/mBJ or PBE/mBJ,
then PBEsol/mBJ is also ok obviously!

On Monday 2017-05-15 23:22, Dr. K. C. Bhamu wrote:

Date: Mon, 15 May 2017 23:22:56
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBj with PBESOL

Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not.
Thank you very much.

regards
Bhamu

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, May 16, 2017 at 2:50 AM,  wrote:
 Yes. The most logical procedure is first to use PBEsol for
 geometry/elastic properties, and then use mBJ for
 electronic/optical/thermoelectric at the optimized PBEsol geometry.

 On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:

   Date: Mon, 15 May 2017 23:07:26
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: Re: [Wien] mBj with PBESOL

   For elastic properties, I want to use PBEsol. As to do so I need to 
optimize the structure and then SCF.

   So to proceed for electronic, optical, thermoelectric properties I 
want to use the SCF calculation just finished with PBEsol which will
   save my lot of
   computational time. 

   Do you understand my question what I want to say?

   Bhamu

   On Tue, May 16, 2017 at 2:20 AM,  wrote:
        So, you want PBEsol for energy and mBJ+LDA for potential? Right?

        On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:

              Date: Mon, 15 May 2017 22:30:37
              From: Dr. K. C. Bhamu 
              Reply-To: A Mailing list for WIEN2k users 

              To: A Mailing list for WIEN2k users 

              Subject: Re: [Wien] mBj with PBESOL

              Hello Tran,I want to compute a series of calculations. I 
know for optical or thermoelectrical properties mBJ with LDA or PBE
   is good
              choice but for a better
              discription of inter-atomic bonding PBEsol is better 
where we want to calculate elastic constants: PRL 100 (2008) 136406. So
   to avoide
              multiple calculation I
              wanted to proceed with PBEsol.

              Regards
              Bhamu

              On Tue, May 16, 2017 at 1:35 AM, 
 wrote:
                   Hi,

                   What do you want to do? Combine PBEsol correlation
                   potential with mBJ or calculate the energy with
                   PBEsol instead of LDA (the default)?

                   FT

                   On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:

                         Date: Mon, 15 May 2017 21:16:44
                         From: Dr. K. C. Bhamu 
                         Reply-To: A Mailing list for WIEN2k users 

                         To: A Mailing list for WIEN2k users 

                         Subject: [Wien] mBj with PBESOL

                         Dear Wien2k user
                         As far as I know the preferred method to run 
mBJ is LDA or PBE.

                         May I use PBESol to run mBJ?

                         Regards

                         Bhamu

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Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu

Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not.

Thank you very much.

regards
Bhamu



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, May 16, 2017 at 2:50 AM,  wrote:

> Yes. The most logical procedure is first to use PBEsol for
> geometry/elastic properties, and then use mBJ for
> electronic/optical/thermoelectric at the optimized PBEsol geometry.
>
> On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:
>
> Date: Mon, 15 May 2017 23:07:26
>> From: Dr. K. C. Bhamu 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users 
>> Subject: Re: [Wien] mBj with PBESOL
>>
>> For elastic properties, I want to use PBEsol. As to do so I need to
>> optimize the structure and then SCF.
>>
>> So to proceed for electronic, optical, thermoelectric properties I want
>> to use the SCF calculation just finished with PBEsol which will save my lot
>> of
>> computational time.
>>
>> Do you understand my question what I want to say?
>>
>> Bhamu
>>
>>
>> On Tue, May 16, 2017 at 2:20 AM,  wrote:
>>  So, you want PBEsol for energy and mBJ+LDA for potential? Right?
>>
>>  On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:
>>
>>Date: Mon, 15 May 2017 22:30:37
>>From: Dr. K. C. Bhamu 
>>Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>>To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>>Subject: Re: [Wien] mBj with PBESOL
>>
>>Hello Tran,I want to compute a series of calculations. I know
>> for optical or thermoelectrical properties mBJ with LDA or PBE is good
>>choice but for a better
>>discription of inter-atomic bonding PBEsol is better where we
>> want to calculate elastic constants: PRL 100 (2008) 136406. So to avoide
>>multiple calculation I
>>wanted to proceed with PBEsol.
>>
>>
>>Regards
>>Bhamu
>>
>>
>>
>>
>>On Tue, May 16, 2017 at 1:35 AM, 
>> wrote:
>> Hi,
>>
>> What do you want to do? Combine PBEsol correlation
>> potential with mBJ or calculate the energy with
>> PBEsol instead of LDA (the default)?
>>
>> FT
>>
>> On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:
>>
>>   Date: Mon, 15 May 2017 21:16:44
>>   From: Dr. K. C. Bhamu 
>>   Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>>   To: A Mailing list for WIEN2k users <
>> Wien@zeus.theochem.tuwien.ac.at>
>>   Subject: [Wien] mBj with PBESOL
>>
>>   Dear Wien2k user
>>   As far as I know the preferred method to run mBJ is
>> LDA or PBE.
>>
>>   May I use PBESol to run mBJ?
>>
>>   Regards
>>
>>   Bhamu
>>
>>
>> ___
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
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>> e...@zeus.theochem.tuwien.ac.at/index.html
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>>
>>
>>
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Re: [Wien] Error with NMR calculation

2017-05-15 Thread karima Physique

Dear Prof P. Blaha

Thank you for your answer
I did the calculation again but I had the same error but when I used
wien2k_14, the calculation ended without any error

2017-05-15 12:08 GMT+02:00 Peter Blaha :

> You case.in* files are corrupted. Probably case.in2(c).
>
> On 05/15/2017 10:31 AM, karima Physique wrote:
>
>> Sorry but I work on a material of which it is diamagnetic and this is
>> already verified experimentally so I want an answer to my question
>>
>> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard > >:
>>
>> just a question, why do you expect a metal to be a diamagnetic
>> material ?
>>
>>
>> please check your input files whether or not they are correct
>>
>>
>> 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
>> karima Physique [physique.kar...@gmail.com
>> ]
>>
>> Gesendet: Montag, 15. Mai 2017 00:31
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] Error with NMR calculation
>>
>> I launched the following commands :
>> run_lapw
>> x_nmr -mode in1
>> x_nmr -metal
>>
>> for NMR calculation of a diamagnetic material (metal)
>>
>>
>> And I got the following error;
>>
>>   EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current
>> -green -scratch ./   -noco-metal
>>
>> forrtl: severe (64): input conversion error, unit -5, file Internal
>> List-Directed Read
>> Image  PCRoutineLine
>> Source
>> nmrc   0050A8D6  Unknown   Unknown
>> Unknown
>> nmrc   00534B7A  Unknown   Unknown
>> Unknown
>> nmrc   005330FB  Unknown   Unknown
>> Unknown
>> nmrc   004F831F  find_efer_1_   25
>> find_efer_tmp_.F
>> nmrc   0041C811  init_nmr_ 249
>> init_nmr.f
>> nmrc   004194CA  MAIN__ 11
>> nmr.f
>> nmrc   00404DDE  Unknown   Unknown
>> Unknown
>> libc-2.17.so > >   2B9853511A15  __libc_start_main
>>  Unknown  Unknown
>> nmrc   00404CE9  Unknown   Unknown
>> Unknown
>>
>> stop error
>>
>>
>> How to correct this error
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>> > /index.html>
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>>
>>
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>> e...@zeus.theochem.tuwien.ac.at/index.html
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>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
>
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Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran

Yes. The most logical procedure is first to use PBEsol for
geometry/elastic properties, and then use mBJ for
electronic/optical/thermoelectric at the optimized PBEsol geometry.

On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:

Date: Mon, 15 May 2017 23:07:26
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBj with PBESOL

For elastic properties, I want to use PBEsol. As to do so I need to optimize 
the structure and then SCF.

So to proceed for electronic, optical, thermoelectric properties I want to use 
the SCF calculation just finished with PBEsol which will save my lot of
computational time. 

Do you understand my question what I want to say?

Bhamu

On Tue, May 16, 2017 at 2:20 AM,  wrote:
 So, you want PBEsol for energy and mBJ+LDA for potential? Right?

 On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:

   Date: Mon, 15 May 2017 22:30:37
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: Re: [Wien] mBj with PBESOL

   Hello Tran,I want to compute a series of calculations. I know for 
optical or thermoelectrical properties mBJ with LDA or PBE is good
   choice but for a better
   discription of inter-atomic bonding PBEsol is better where we want 
to calculate elastic constants: PRL 100 (2008) 136406. So to avoide
   multiple calculation I
   wanted to proceed with PBEsol.

   Regards
   Bhamu

   On Tue, May 16, 2017 at 1:35 AM,  wrote:
        Hi,

        What do you want to do? Combine PBEsol correlation
        potential with mBJ or calculate the energy with
        PBEsol instead of LDA (the default)?

        FT

        On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:

              Date: Mon, 15 May 2017 21:16:44
              From: Dr. K. C. Bhamu 
              Reply-To: A Mailing list for WIEN2k users 

              To: A Mailing list for WIEN2k users 

              Subject: [Wien] mBj with PBESOL

              Dear Wien2k user
              As far as I know the preferred method to run mBJ is LDA 
or PBE.

              May I use PBESol to run mBJ?

              Regards

              Bhamu

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Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu

For elastic properties, I want to use PBEsol. As to do so I need to
optimize the structure and then SCF.

So to proceed for electronic, optical, thermoelectric properties I want to
use the SCF calculation just finished with PBEsol which will save my lot of
computational time.

Do you understand my question what I want to say?

Bhamu


On Tue, May 16, 2017 at 2:20 AM,  wrote:

> So, you want PBEsol for energy and mBJ+LDA for potential? Right?
>
> On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:
>
> Date: Mon, 15 May 2017 22:30:37
>> From: Dr. K. C. Bhamu 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users 
>> Subject: Re: [Wien] mBj with PBESOL
>>
>> Hello Tran,I want to compute a series of calculations. I know for optical
>> or thermoelectrical properties mBJ with LDA or PBE is good choice but for a
>> better
>> discription of inter-atomic bonding PBEsol is better where we want to
>> calculate elastic constants: PRL 100 (2008) 136406. So to avoide multiple
>> calculation I
>> wanted to proceed with PBEsol.
>>
>>
>> Regards
>> Bhamu
>>
>>
>>
>>
>> On Tue, May 16, 2017 at 1:35 AM,  wrote:
>>  Hi,
>>
>>  What do you want to do? Combine PBEsol correlation
>>  potential with mBJ or calculate the energy with
>>  PBEsol instead of LDA (the default)?
>>
>>  FT
>>
>>  On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:
>>
>>Date: Mon, 15 May 2017 21:16:44
>>From: Dr. K. C. Bhamu 
>>Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>>To: A Mailing list for WIEN2k users <
>> Wien@zeus.theochem.tuwien.ac.at>
>>Subject: [Wien] mBj with PBESOL
>>
>>Dear Wien2k user
>>As far as I know the preferred method to run mBJ is LDA or PBE.
>>
>>May I use PBESol to run mBJ?
>>
>>Regards
>>
>>Bhamu
>>
>>
>>  ___
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>> e...@zeus.theochem.tuwien.ac.at/index.html
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>>
>>
>>
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Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran

So, you want PBEsol for energy and mBJ+LDA for potential? Right?

On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:

Date: Mon, 15 May 2017 22:30:37
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBj with PBESOL

Hello Tran,I want to compute a series of calculations. I know for optical or 
thermoelectrical properties mBJ with LDA or PBE is good choice but for a better
discription of inter-atomic bonding PBEsol is better where we want to calculate 
elastic constants: PRL 100 (2008) 136406. So to avoide multiple calculation I
wanted to proceed with PBEsol.

Regards
Bhamu

On Tue, May 16, 2017 at 1:35 AM,  wrote:
 Hi,

 What do you want to do? Combine PBEsol correlation
 potential with mBJ or calculate the energy with
 PBEsol instead of LDA (the default)?

 FT

 On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:

   Date: Mon, 15 May 2017 21:16:44
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: [Wien] mBj with PBESOL

   Dear Wien2k user
   As far as I know the preferred method to run mBJ is LDA or PBE.

   May I use PBESol to run mBJ?

   Regards

   Bhamu

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Re: [Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu

Hello Tran,
I want to compute a series of calculations. I know for optical or
thermoelectrical properties mBJ with LDA or PBE is good choice but for a
better discription of inter-atomic bonding PBEsol is better where we want
to calculate elastic constants: PRL 100 (2008) 136406. So to avoide
multiple calculation I wanted to proceed with PBEsol.


Regards
Bhamu




On Tue, May 16, 2017 at 1:35 AM,  wrote:

> Hi,
>
> What do you want to do? Combine PBEsol correlation
> potential with mBJ or calculate the energy with
> PBEsol instead of LDA (the default)?
>
> FT
>
> On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:
>
> Date: Mon, 15 May 2017 21:16:44
>> From: Dr. K. C. Bhamu 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] mBj with PBESOL
>>
>> Dear Wien2k user
>> As far as I know the preferred method to run mBJ is LDA or PBE.
>>
>> May I use PBESol to run mBJ?
>>
>> Regards
>>
>> Bhamu
>>
>>
>> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] SRC_w2w

2017-05-15 Thread Wien2k User

Dear users:

I think that the source file of wien2wannier is not complete because there
are not the lib lib and libr files in the SRC_w2w directory that are
essential to compile it.


Do you have any comments?
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Re: [Wien] mBj with PBESOL

2017-05-15 Thread tran


Hi,

What do you want to do? Combine PBEsol correlation
potential with mBJ or calculate the energy with
PBEsol instead of LDA (the default)?

FT

On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:


Date: Mon, 15 May 2017 21:16:44
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] mBj with PBESOL

Dear Wien2k user
As far as I know the preferred method to run mBJ is LDA or PBE.

May I use PBESol to run mBJ?

Regards

Bhamu



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[Wien] mBj with PBESOL

2017-05-15 Thread Dr. K. C. Bhamu

Dear Wien2k user

As far as I know the preferred method to run mBJ is LDA or PBE.

May I use PBESol to run mBJ?

Regards

Bhamu
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Re: [Wien] Is it a SPAGHETTI bug?

2017-05-15 Thread Peter Blaha

Please send me the struct file and the 2 k-meshes (the working one and 
the wrong one) to my private email.


On 05/15/2017 03:07 PM, Kefeng wang wrote:

Dear Prof. Blaha,

Thanks a lot for your reply. Yes, It is the same in ps file. I feel very
confused.

Best,
K. Wang

On Fri, May 12, 2017 at 4:59 PM, Kefeng wang > wrote:

Dear all,

I am using wien 16.1 to perform the DFT calculations for RhSb3. For
the scf calculations, I used 3000 k points and everything goes well.
However, when I plotted band structure using spaghetti, the position
of the vertical line corresponding to the high symmetry k points is
wrong when I used 500 k points. If I reduced the number of k points
to 100, it turns out no problem.  you can found the further
information  in the case.bands.agr files below or the enclosed figures:

case. bands.agr for 500 k points:

@ xaxis  tick major   0, 0.0
 @ xaxis  ticklabel0 ,"H   "
@ xaxis  tick major   1, 0.37122
 @ xaxis  ticklabel1 ,""
@ xaxis  tick major   2, 0.61480
 @ xaxis  ticklabel2 ,"N   "

case. bands.agr for 100 k points:

@ xaxis  tick major   0, 0.0
 @ xaxis  ticklabel0 ,"H   "
@ xaxis  tick major   1, 0.36014
 @ xaxis  ticklabel1 ,"\xG"
@ xaxis  tick major   2, 0.61480
 @ xaxis  ticklabel2 ,"N   "

You can see in the lower case. bands.agr file, the verticle line
corresponding to Gamma point is in the right place while it is wrong
in the upper case.bands.agr file. Does anybody encounter this kind
of problem or is it a spaghetti bug? Thanks in advance!

Best,
K. Wang




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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Is it a SPAGHETTI bug?

2017-05-15 Thread Kefeng wang

Dear Prof. Blaha,

Thanks a lot for your reply. Yes, It is the same in ps file. I feel very
confused.

Best,
K. Wang

On Fri, May 12, 2017 at 4:59 PM, Kefeng wang  wrote:

> Dear all,
>
> I am using wien 16.1 to perform the DFT calculations for RhSb3. For the
> scf calculations, I used 3000 k points and everything goes well. However,
> when I plotted band structure using spaghetti, the position of the vertical
> line corresponding to the high symmetry k points is wrong when I used 500 k
> points. If I reduced the number of k points to 100, it turns out no
> problem.  you can found the further information  in the
> case.bands.agr files below or the enclosed figures:
>
> case. bands.agr for 500 k points:
>
> @ xaxis  tick major   0, 0.0
>  @ xaxis  ticklabel0 ,"H   "
> @ xaxis  tick major   1, 0.37122
>  @ xaxis  ticklabel1 ,""
> @ xaxis  tick major   2, 0.61480
>  @ xaxis  ticklabel2 ,"N   "
>
> case. bands.agr for 100 k points:
>
> @ xaxis  tick major   0, 0.0
>  @ xaxis  ticklabel0 ,"H   "
> @ xaxis  tick major   1, 0.36014
>  @ xaxis  ticklabel1 ,"\xG"
> @ xaxis  tick major   2, 0.61480
>  @ xaxis  ticklabel2 ,"N   "
>
> You can see in the lower case. bands.agr file, the verticle line
> corresponding to Gamma point is in the right place while it is wrong in the
> upper case.bands.agr file. Does anybody encounter this kind of problem or
> is it a spaghetti bug? Thanks in advance!
>
> Best,
> K. Wang
>
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Re: [Wien] Coult not reproduced results of CoSb3

2017-05-15 Thread fatima DFT

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 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 
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima
> DFT [fatimad...@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-boun...@zeus.theochem.tuwien.ac.at boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von fatima DFT [
> fatimad...@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   uni-mainz.de>>> wrote:
> If I read the code correctly then options

Re: [Wien] Coult not reproduced results of CoSb3

2017-05-15 Thread Fecher, Gerhard

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

Re: [Wien] Coult not reproduced results of CoSb3

2017-05-15 Thread fatima DFT

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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima
> DFT [fatimad...@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  > 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-boun...@zeus.theochem.tuwien.ac.at boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von fatima DFT [
> fatimad...@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 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 0.1 -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 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 msg04252.html> and Dr.  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@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:

Re: [Wien] Coult not reproduced results of CoSb3

2017-05-15 Thread 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima DFT 
[fatimad...@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 
> 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-boun...@zeus.theochem.tuwien.ac.at]
 im Auftrag von fatima DFT [fatimad...@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
 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 0.1 -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,


I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher 
Fecher
 and Dr. 
 
Tran 
 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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Re: [Wien] Error with NMR calculation

2017-05-15 Thread Peter Blaha


You case.in* files are corrupted. Probably case.in2(c).

On 05/15/2017 10:31 AM, karima Physique wrote:

Sorry but I work on a material of which it is diamagnetic and this is
already verified experimentally so I want an answer to my question

2017-05-15 8:57 GMT+02:00 Fecher, Gerhard >:

just a question, why do you expect a metal to be a diamagnetic
material ?


please check your input files whether or not they are correct


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
karima Physique [physique.kar...@gmail.com
]
Gesendet: Montag, 15. Mai 2017 00:31
An: A Mailing list for WIEN2k users
Betreff: [Wien] Error with NMR calculation

I launched the following commands :
run_lapw
x_nmr -mode in1
x_nmr -metal

for NMR calculation of a diamagnetic material (metal)


And I got the following error;

  EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current
-green -scratch ./   -noco-metal

forrtl: severe (64): input conversion error, unit -5, file Internal
List-Directed Read
Image  PCRoutineLine
Source
nmrc   0050A8D6  Unknown   Unknown
Unknown
nmrc   00534B7A  Unknown   Unknown
Unknown
nmrc   005330FB  Unknown   Unknown
Unknown
nmrc   004F831F  find_efer_1_   25
find_efer_tmp_.F
nmrc   0041C811  init_nmr_ 249
init_nmr.f
nmrc   004194CA  MAIN__ 11
nmr.f
nmrc   00404DDE  Unknown   Unknown
Unknown
libc-2.17.so >   2B9853511A15  __libc_start_main
 Unknown  Unknown
nmrc   00404CE9  Unknown   Unknown
Unknown

stop error


How to correct this error
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Coult not reproduced results of CoSb3

2017-05-15 Thread fatima DFT

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 
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima
> DFT [fatimad...@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 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 0.1 -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 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 msg04252.html> and Dr.  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@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
>
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Re: [Wien] Error with NMR calculation

2017-05-15 Thread karima Physique

Sorry but I work on a material of which it is diamagnetic and this is
already verified experimentally so I want an answer to my question

2017-05-15 8:57 GMT+02:00 Fecher, Gerhard :

> just a question, why do you expect a metal to be a diamagnetic material ?
>
>
> please check your input files whether or not they are correct
>
>
> 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 karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 15. Mai 2017 00:31
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Error with NMR calculation
>
> I launched the following commands :
> run_lapw
> x_nmr -mode in1
> x_nmr -metal
>
> for NMR calculation of a diamagnetic material (metal)
>
>
> And I got the following error;
>
>   EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green
>-scratch ./   -noco-metal
>
> forrtl: severe (64): input conversion error, unit -5, file Internal
> List-Directed Read
> Image  PCRoutineLineSource
> nmrc   0050A8D6  Unknown   Unknown  Unknown
> nmrc   00534B7A  Unknown   Unknown  Unknown
> nmrc   005330FB  Unknown   Unknown  Unknown
> nmrc   004F831F  find_efer_1_   25
> find_efer_tmp_.F
> nmrc   0041C811  init_nmr_ 249
> init_nmr.f
> nmrc   004194CA  MAIN__ 11  nmr.f
> nmrc   00404DDE  Unknown   Unknown  Unknown
> libc-2.17.so   2B9853511A15
> __libc_start_main Unknown  Unknown
> nmrc   00404CE9  Unknown   Unknown  Unknown
>
> stop error
>
>
> How to correct this error
> ___
> Wien mailing list
> Wien@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
>
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Re: [Wien] Error with NMR calculation

2017-05-15 Thread Fecher, Gerhard

just a question, why do you expect a metal to be a diamagnetic material ?


please check your input files whether or not they are correct


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 karima 
Physique [physique.kar...@gmail.com]
Gesendet: Montag, 15. Mai 2017 00:31
An: A Mailing list for WIEN2k users
Betreff: [Wien] Error with NMR calculation

I launched the following commands :
run_lapw
x_nmr -mode in1
x_nmr -metal

for NMR calculation of a diamagnetic material (metal)


And I got the following error;

  EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green   
  -scratch ./   -noco-metal

forrtl: severe (64): input conversion error, unit -5, file Internal 
List-Directed Read
Image  PCRoutineLineSource
nmrc   0050A8D6  Unknown   Unknown  Unknown
nmrc   00534B7A  Unknown   Unknown  Unknown
nmrc   005330FB  Unknown   Unknown  Unknown
nmrc   004F831F  find_efer_1_   25  
find_efer_tmp_.F
nmrc   0041C811  init_nmr_ 249  init_nmr.f
nmrc   004194CA  MAIN__ 11  nmr.f
nmrc   00404DDE  Unknown   Unknown  Unknown
libc-2.17.so   2B9853511A15  __libc_start_main 
Unknown  Unknown
nmrc   00404CE9  Unknown   Unknown  Unknown

stop error


How to correct this error
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Re: [Wien] Coult not reproduced results of CoSb3

2017-05-15 Thread Fecher, Gerhard

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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von fatima DFT 
[fatimad...@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
 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 0.1 -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,


I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher 
Fecher
 and Dr. 
 
Tran 
 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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