[Wien] (no subject)

2016-06-23 Thread Karima Karim 

Dear all user of wien2k ,I have a question concering the : 

transformed  the compose metal to semiconductor a cause the spin -orbit 
coupling  it is correct and possible.           

thankyou very mutch
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Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha 

You cannot do so calculations in xcrysden.

For the FS you use ONLY the last step in xcrysden, everything else you 
do previously by hand.


On 06/23/2016 09:47 AM, Jyoti Krishna wrote:

Dear Prof. Blaha,

I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I see a part of Fermi surface at Gamma point
which shouldn't be there as per bandstructure. When I generate a dense
k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I
generate k-mesh through Wien2k command and do the rest by Xcrysden ?

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.


On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha
> wrote:

What errors ???

I just tried it and it works.

For spin-pol. case You may have to copy case.outputso to case.output1up


On 06/22/2016 07:23 PM, Jyoti Krishna wrote:

Hello Prof. Blaha ,

Could you please suggest me that in Wien2k, how can I get Fermi
surface plot in Xcrysden by taking spin-orbit (SO) and ORB into
consideration?

As read from the previous archives, I had done Fermi surface
plot for GGA+U+SO  by  first doing cp case.outputso case.output1 .
But, its still showing erroneous results. Is there any other method?

Thanks

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.



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--

   P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] (no subject)

2016-06-23 Thread Jyoti Krishna 
Dear Prof. Blaha,

I have calculated Fermi surface by copying case.outputso file to
case.output1up . However, I see a part of Fermi surface at Gamma point
which shouldn't be there as per bandstructure. When I generate a dense
k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I
generate k-mesh through Wien2k command and do the rest by Xcrysden ?

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.


On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha 
wrote:

> What errors ???
>
> I just tried it and it works.
>
> For spin-pol. case You may have to copy case.outputso to case.output1up
>
>
> On 06/22/2016 07:23 PM, Jyoti Krishna wrote:
>
>> Hello Prof. Blaha ,
>>
>> Could you please suggest me that in Wien2k, how can I get Fermi surface
>> plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration?
>>
>> As read from the previous archives, I had done Fermi surface plot for
>> GGA+U+SO  by  first doing cp case.outputso case.output1 .
>> But, its still showing erroneous results. Is there any other method?
>>
>> Thanks
>>
>> Jyoti Krishna
>> Research Scholar
>> Department of Physics
>> Indian Institute of Technology Roorkee,
>> Roorkee,
>> Uttrakhand.
>>
>>
>>
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>> 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
>>
>>
> --
>
>   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/staff/tc_group_e.php
> --
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Re: [Wien] Reg: Calculation of McMillan-Hopfield parameter

2016-06-23 Thread Peter Blaha 
wien2k has no module to calculate directly the electron-phonon matrix 
elements and average them over the FS.

You have to use the RMTA.
And also for the RMTA there is no "package", you need to know how you 
calculate it based on some output of wien2k.


But since I do not remember what exactly is needed, you have to find 
that out yourself (and eventually I can help you to locate certain 
quantitites, but I'll not do it myself).



On 06/22/2016 03:41 PM, Peram sreenivasa reddy wrote:

Dear Blaha sir,

Thank you very much for your replay.

Here the problem comes in the calculation of , square of the
electron-phonon matrix averaged over the Fermi surface. Here my
questions are:

1. To get alone  value do we need to use the rigid muffin-tin
approximation(RMTA)?
2. Is there any package or code available which can be used the WIEN2k
files as input files?


Thanking you.


On Wed, Jun 22, 2016 at 6:39 PM, Peter Blaha
> wrote:

No, it is not "printed".

But all the required quantities can be derived from a band structure
calculation and the rigid-muffin-tin approx.

On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote:

Dear WIEN2k,

Is it possible to calculate McMillan-Hopfield parameter directly
with
WIEN2k, which is used to calculate electron-phonon coupling  of a
particular superconducting material as given in PHYSICAL REVIEW
B 74,
184519 (2006).

I searched in the user guide. But there is no use.

Thanking you ..




--
/P.V.SREENIVASA REDDY/
/Research Scholar
Department of Physics/
/Indian Institute of Technology/
/Hyderabad/


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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.at
WIEN2k: http://www.wien2k.at
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--
/P.V.SREENIVASA REDDY/
/Research Scholar
Department of Physics /
/Indian Institute of Technology/
/Hyderabad/


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  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha 

What errors ???

I just tried it and it works.

For spin-pol. case You may have to copy case.outputso to case.output1up

On 06/22/2016 07:23 PM, Jyoti Krishna wrote:

Hello Prof. Blaha ,

Could you please suggest me that in Wien2k, how can I get Fermi surface plot in 
Xcrysden by taking spin-orbit (SO) and ORB into consideration?

As read from the previous archives, I had done Fermi surface plot for GGA+U+SO  
by  first doing cp case.outputso case.output1 .
But, its still showing erroneous results. Is there any other method?

Thanks

Jyoti Krishna
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee,
Roorkee,
Uttrakhand.



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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/staff/tc_group_e.php
--
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