[Pw_forum] g-tensor with ultrasoft pseudopotential

"José C. Conesa" jcconesa at icp.csic.es
Tue Jan 22 12:53:36 CET 2013


Hi all,
...and it will be great when hybrid functionals can be used as well for it.
Best,
José Carlos

El 22/01/2013 12:41, Jarkko Vähäkangas escribió:
> Hi Emine,
>
> thank you for your fast response and information. For the present, 
> I'll stay tuned and calculate with norm conserving way. Definitely I 
> am eager to test USSP when that day will come!
>
> thanks, Jarkko
>
>
> On Jan 22, 2013, at 1:02 PM, Kucukbenli Emine 
> <emine.kucukbenli at epfl.ch <mailto:emine.kucukbenli at epfl.ch>>
>  wrote:
>
>> > Hi all,
>> Hi Jarkko
>>
>> > So, is it so that norm conserving way is the only one for g thus far?
>> > If is, why and would it be doable with ultrasoft?
>>
>> Yes, norm conserving is the only way within 'linear response' method 
>> implemented so far.
>> Big part of it is there actually, just needs a careful check on 
>> equations and probably addition of overlap operator 'velocities'..It 
>> is high priority in our todo list. If you want to contribute in 
>> implementation, it would be great. Otherwise, stay tuned!
>>
>> emine kucukbenli, postdoc, theos, epfl, switzerland
>>
>> ps: i believe there is an almost ready to be released "converse 
>> approach" version for g tensor with USPPs. For more on converse, 
>> check the references here:http://code.google.com/p/converse-nmr/
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130122/6c7d0bb4/attachment.html>


More information about the users mailing list