[Pw_forum] OCCUPATION , example 11

[Gabriele Sclauzero]

Have you looked into the documentation?

See, e.g.

http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2469938


HTH

GS

Il giorno 06/lug/2011, alle ore 15.10, Mehrnoosh Hazrati ha scritto:

> Dear QE users,
> I want to calculate the formation energy of my system and need the chemical potential of Nitrogen. I used Example 11, but i don't know how to choose OCCUPATIONS.
> any suggest will be appreciated.
> My INPUT :
> &control
> calculation='scf',
> pseudo_dir = './',
> outdir='./',
> prefix='n',
> /
> &system
> ibrav =1,
> celldm(1) =20.0,
> nat =1,
> ntyp =1,
> nbnd =5,
> nosym=.true.,
> ecutwfc=15.0,
> occupations='./',
> /
> &electrons
> conv_thr=1.0d-7
> mixing_beta = 0.5,
> /
> ATOMIC_SPECIES
> N 14.006 N.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> N 0.00 0.00 0.00
> K_POINTS AUTOMATIC
> 1 1 1 0 0 0
> OCCUPATIONS
> ????
> 
> -- 
> """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> *** Mehrnoosh Kh. Hazrati ***
> *** Master Student of Computational Physical Chemistry,KNTU,Tehran ***
> *** Phone : +989123436300 ***
> *** Mail : mehrnooshhazrati at gmail.com ***
> """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> 
> 
> -- 
> """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> *** Mehrnoosh Kh. Hazrati ***
> *** Master Student of Computational Physical Chemistry,KNTU,Tehran ***
>  *** Phone : +989123436300 ***
> *** Mail : mehrnooshhazrati at gmail.com ***
> """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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