[Pw_forum] g-tensor with ultrasoft pseudopotential

["José C. Conesa"]

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

El 22/01/2013 12:41, Jarkko V?h?kangas escribi?:
> 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 
> 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 
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Jos? C. Conesa
Instituto de Cat?lisis y Petroleoqu?mica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130122/6c7d0bb4/attachment.html
 

[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 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
http://pwscf.org/mailman/listinfo/pw_forum

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130122/6d85496f/attachment.html
 

[Pw_forum] g-tensor with ultrasoft pseudopotential

[Jarkko Vähäkangas]

Hi all,

I tried to calculate  g tensor with ultrasoft GIPAW pseudo potential (PBE) with 
QE 5.0.2 and GIPAW. I got following:

 %%
 Error in routine gipaw_main (1):
 g_tensor not available with ultrasoft
 %%

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?

thanks and regards, Jarkko


+
Jarkko V?h?kangas (Ph.D. cand.)
Department of Physics, NMR-group, University of Oulu,
P.O.Box 3000,
FI-90014 UNIVERSITY OF OULU, FINLAND,











-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130122/65db8e60/attachment.html