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

[Emine Kucukbenli]

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



----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/