[Pw_forum] g-tensor with ultrasoft pseudopotential

[Jarkko Vähäkangas]

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/

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