[Q-e-developers] orbital magnetization code and some other things

[Stefano Baroni]

Very, very, good news. Thanks you for contributing, and welcome on board! S.

On Sep 13, 2012, at 6:38 PM, Paolo Giannozzi wrote:

> I agree: excellent news. I took the liberty to forward this 
> message to the q-e-developers at qe-forge.org mailing list,
> since I think it should be the first "entry point" for 
> new developments. The first few pages of the attached 
> document, recently updated, outline various possible
> ways to include your contributions. Since you are aligned
> to a very recent release, it shouldn't be that difficult.
> 
> By the way, I am in no way the "code master". If any, I am
> the "code slave".
> 
> Paolo
> 
> On Thu, 2012-09-13 at 18:17 +0200, Paolo Umari wrote:
>> Dear Andrei,
>> 
>> Excellent news!!  Thank you very much for releasing your
>> developments. I think that for the electric field part it is better what you suggested 
>> while for the orbital magnetization it would be better, if you agree  of course, that you will gain 
>> access the qe-forge and maintain it by yourself as I don't no much about it.
>> I have forwarded your mail to the code masters Paolo Giannozzi and Stefano Baroni
>> as maybe they will have some advice on this topic,
>> 
>> Best regards,
>> Paolo
>> 
>> 
>> 
>> On Sep 13, 2012, at 5:00 PM, Andrei Malashevich wrote:
>> 
>>> Dear Paolo,
>>> 
>>> As you probably know, we were working on the theory of orbital
>>> magnetoelectric response in periodic insulators.
>>> In particular, I implemented the orbital magnetization routines in
>>> Quantum-ESPRESSO.
>>> This implementation is supposed to work both in zero electric field
>>> (Thonhauser et al, PRL 95, 137205)
>>> and finite electric field (Kubo terms only, New J. Phys. 12, 053032
>>> (2010)), and there is support for non-collinear spin.
>>> 
>>> In addition, I made some improvements to the Berry phase polarization
>>> (included non-collinear spin),
>>> some changes to the existing code for finite electric field
>>> (non-collinear spin support and some fixes that make the finite
>>> electric field routines run much faster).
>>> 
>>> I would like to add my orbital magnetization code and the above fixes
>>> to official Quantum-ESPRESSO.
>>> What would be the best way to do it? Should I e-mail my code to you
>>> with a list of all the changes that I made?
>>> (I implemented my code in espresso-5.0).
>>> 
>>> Sincerely,
>>> Andrei
>> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
> <developer_man.pdf>

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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