Re: [Wien] How to approximate the <I^2> value from wien2K

2018-02-28 Thread Peter Blaha 
Thank's for the nice summary. It contains a lot of hints how to proceed 
and calculate the necessary quantitites.


It would be very valuable if one of the users who is interesting in 
these quantities contributes his scripts/modifications/workflow to make 
them generally available.


Peter Blaha

On 02/28/2018 06:06 AM, Gavin Abo wrote:
As far as I know, WIEN2k still does not include a package to calculate 
 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html 
].


For WIEN2k calculations, I have seen  calculated with the 
Gaspari-Gyorffy formula [ https://doi.org/10.1016/j.jallcom.2017.09.299 ].


"We thank W. E. Pickett for sharing the RMTA code with us" [ 
https://doi.org/10.1103/PhysRevB.74.184519 ]


However, I haven't seen Pickett's [ 
http://physics.ucdavis.edu/people/faculty/warren-pickett ] RMTA code 
available to the general public.


As I recall, the calculation might require that you modify yourself 
atpar.f [ 
http://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant 
].


On 2/27/2018 3:54 AM, pachineela rambabu wrote:
Dear Wien2k, the electron-phonon coupling can be calculated by using 
the formula


*Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be 
written as


*Eta= N(Ef)**, Here N(Ef) is total density of states and  is 
the square of electron-phonon matrix element over fermi surface.


By using some approximations  can be written as 0.5*(Theta D^2), 
here Theta D is Debye temperature. And m is average atomic mass

So the final formula will become as

*Lambda=(N(Ef)*)/(m*0.5*Theta D^2).*

Here i am facing the problem how to approximate the  value from 
wien2K band structure calculations.


Please suggest a solution.


--
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.



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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] How to approximate the <I^2> value from wien2K

2018-02-27 Thread pachineela rambabu 
Dear Dr. Gavin, thank you very much for the valuable information.

thanks,

On Wed, Feb 28, 2018 at 10:36 AM, Gavin Abo  wrote:

> As far as I know, WIEN2k still does not include a package to calculate
>  [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14478.html ].
>
> For WIEN2k calculations, I have seen  calculated with the Gaspari-Gyorffy
> formula [ https://doi.org/10.1016/j.jallcom.2017.09.299 ].
>
> "We thank W. E. Pickett for sharing the RMTA code with us" [
> https://doi.org/10.1103/PhysRevB.74.184519 ]
>
> However, I haven't seen Pickett's [ http://physics.ucdavis.edu/
> people/faculty/warren-pickett ] RMTA code available to the general public.
> As I recall, the calculation might require that you modify yourself
> atpar.f [ http://wien.zeus.theochem.tuwien.ac.narkive.com/
> ffod74Mc/calculation-of-electron-phonon-coupling-constant ].
>
>
> On 2/27/2018 3:54 AM, pachineela rambabu wrote:
>
> Dear Wien2k, the electron-phonon coupling can be calculated by using the
> formula
>
> *Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be
> written as
>
> *Eta= N(Ef)**, Here N(Ef) is total density of states and  is
> the square of electron-phonon matrix element over fermi surface.
>
> By using some approximations  can be written as 0.5*(Theta D^2),
> here Theta D is Debye temperature. And m is average atomic mass
> So the final formula will become as
>
> *Lambda=(N(Ef)*)/(m*0.5*Theta D^2).*
>
> Here i am facing the problem how to approximate the  value from
> wien2K band structure calculations.
>
> Please suggest a solution.
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
>
>
> ___
> 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. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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Re: [Wien] How to approximate the <I^2> value from wien2K

2018-02-27 Thread Gavin Abo 
As far as I know, WIEN2k still does not include a package to calculate 
 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html 
].


For WIEN2k calculations, I have seen  calculated with the 
Gaspari-Gyorffy formula [ https://doi.org/10.1016/j.jallcom.2017.09.299 ].


"We thank W. E. Pickett for sharing the RMTA code with us" [ 
https://doi.org/10.1103/PhysRevB.74.184519 ]


However, I haven't seen Pickett's [ 
http://physics.ucdavis.edu/people/faculty/warren-pickett ] RMTA code 
available to the general public.


As I recall, the calculation might require that you modify yourself 
atpar.f [ 
http://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant 
].


On 2/27/2018 3:54 AM, pachineela rambabu wrote:
Dear Wien2k, the electron-phonon coupling can be calculated by using 
the formula


*Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be 
written as


*Eta= N(Ef)**, Here N(Ef) is total density of states and  is 
the square of electron-phonon matrix element over fermi surface.


By using some approximations  can be written as 0.5*(Theta D^2), 
here Theta D is Debye temperature. And m is average atomic mass

So the final formula will become as

*Lambda=(N(Ef)*)/(m*0.5*Theta D^2).*

Here i am facing the problem how to approximate the  value from 
wien2K band structure calculations.


Please suggest a solution.


--
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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[Wien] How to approximate the <I^2> value from wien2K

2018-02-27 Thread pachineela rambabu 
Dear Wien2k, the electron-phonon coupling can be calculated by using the
formula

*Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be written
as

*Eta= N(Ef)**, Here N(Ef) is total density of states and  is the
square of electron-phonon matrix element over fermi surface.

By using some approximations  can be written as 0.5*(Theta D^2),
here Theta D is Debye temperature. And m is average atomic mass
So the final formula will become as

*Lambda=(N(Ef)*)/(m*0.5*Theta D^2).*

Here i am facing the problem how to approximate the  value from wien2K
band structure calculations.

Please suggest a solution.


-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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