[Pw_forum] g-tensor with ultrasoft pseudopotential
"José C. Conesa"
jcconesa at icp.csic.es
Tue Jan 22 12:53:36 CET 2013
...and it will be great when hybrid functionals can be used as well for it.
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>>
>> > 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/
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José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
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