[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')

[Gregor Mali]

Dear Emine and Davide,

Thank you for your informative answers.

Gregor 

> -----Original Message-----
> From: pw_forum-bounces at pwscf.org 
> [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Emine Kucukbenli
> Sent: 7. september 2011 14:09
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 
> (unit = 14,file = '')
> 
> Dear Gregor,
> gipaw is based on paw, as long as it stays so it will always 
> require paw description of the atom..
> if you are using a traditional norm conserving or ultrasoft 
> pseudopotential that means you need this description to be 
> calculated and written, which will make it a 'gipaw pseudopotential'
> If you are using a paw pseudopotential however, everything is 
> already calculated. unfortunately  it has not been the 
> default to write down this necessary information. in the 
> future i would like to make it default, such that every paw 
> pseudopotential file already is gipaw-suitable.
> it is just that there  are some details to work out,like,you 
> may want the pw.x to use a different set of projectors 
> (possibly cheaper ones) than gipaw.x part..so we should keep 
> this freedom etc.
> 
> about not having the paw set for the atoms you are not 
> interested in..what would you propose? the induced magnetic 
> field at a point depends on the induced current in all 
> space..do you suggest a space cut off? or calculating the 
> current response of these atoms we are not interested in 
> without paw constructions?
> 
> instead there is the 'converse approach' you may want to look 
> at, that sounds more efficient if you are interested in nmr 
> parameters of one atom in huge molecule, for example..
> we can hear more from Davide about it.
> 
> emine kucukbenli, phd student, sissa, italy
> 
> 
> 
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