[Pw_forum] Fw: isolated atom

Gabriele Sclauzero sclauzer at sissa.it
Thu Sep 24 08:40:28 CEST 2009


Maybe there is a bit of misunderstanding: I think that Stefano was referring to fixed 
occupations, while Lorenzo to occupations given from input. I just want to point out that 
these are two different options to the occupations keyword in the &system namelist (Ali, 
please read carefully the documentation in Doc/INPUT_PW). Anyway they are both allowed 
with spin-polarized calculations and should be both viable to get the desired GS of the 
molecule.

Cheers

GS

Lorenzo Paulatto wrote:
> In data 23 settembre 2009 alle ore 15:40:55, ali kazempour  
> <kazempoor2000 at yahoo.com> ha scritto:
>> But esspresso don't allow fixed occupation for spin-polarized
> 
> Dear Ali,
> it does! You have to specify the occupations for spin up then, on a new  
> line, for spin down.
> 
> that's all
> 
> cheers
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o



More information about the users mailing list