[Wien] Stress

[Laurence Marks]

I don't know the history (the paper predates my using Wien2k), but it
would be useful to the general community to have this integrated with
Wien2k.

On Sat, Jul 23, 2011 at 3:15 AM, Claudia Draxl
<claudia.ambrosch-draxl at unileoben.ac.at> wrote:
> 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).
>
> 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.
>>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>>
>
> --
> 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