[Wien] Fwd: Stress

[Laurence Marks]

---------- Forwarded message ----------
From: Claudia Draxl <claudia.ambrosch-draxl at unileoben.ac.at>
Date: Sat, Jul 23, 2011 at 3:15 AM
Subject: Re: [Wien] Stress
To: Laurence Marks <L-marks at northwestern.edu>
Cc: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Yes, we have worked on this issue and also implemented the formalism
in a prvious Wien version.

You can look up the following article:
T. Thonhauser, C. Ambrosch-Draxl, and D. J. Singh
Stress and Pressure within the Linearized-Augmented Plane-Wave Method
Solid State Commun. 124, 275 (2002).

I agree that stress would useful inside the code.

At the moment, we are working on the stress tensor again, implementing
it in the exciting code. When it is is working, we may get back to the
Wien2k version.

Best regards,
Claudia Ambrosch-Draxl

Am 22.07.2011 14:12, schrieb Laurence Marks:
>
> I believe it was implimented by a student of Claudia  Ambrosch-Draxl,
> but not fully integrated into Wien2k. I agree with the implied idea:
> it would be useful to have.
>
> On Fri, Jul 22, 2011 at 7:02 AM,<tran at theochem.tuwien.ac.at>  wrote:
>>
>> The formalism for the LAPW basis set exists:
>> http://dx.doi.org/10.1016/S0038-1098(02)00181-3
>>
>> but I think that nobody has tried to implement it into WIEN2k.
>>
>> On Fri, 22 Jul 2011, David Tompsett wrote:
>>
>>> Dear All,
>>>
>>> Has anyone ever tried to implement the calculation of the stress tensor into
>>> Wien? Is there something in the method that prevents its calculation?
>>>
>>> I read the Nielsen PRB 32, 3780 (1985) where stress calculation is described
>>> for local functionals. There are 5 contributions in equation 30 of that
>>> paper. Is any in particular difficult for LAPW methods?
>>>
>>> Many thanks,
>>> David Tompsett.
>>>
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
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>>
>
>
>

--
Claudia Ambrosch-Draxl
Chair of Atomistic Modelling and Design of Materials
Department Materials Physics, University of Leoben
Franz-Josef-Straße 18, A-8700 Leoben
http://amadm.unileoben.ac.at
+43 3842 402 4400 Phone
+43 3842 402 4402 Fax



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi