[Pw_forum] OCCUPATION , example 11

[Mehrnoosh Hazrati]

Thank you dear Gabriele :)

On Thu, Jul 7, 2011 at 5:32 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

> 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 ***
> *
> """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> *
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>
> --
> *
>
> *
> *
> """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
> *
> **** 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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-- 
*

*
*
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
*
**** Mehrnoosh Kh. Hazrati ****
**** Master Student of Computational Physical Chemistry,KNTU,Tehran ****
 *** Phone : +989123436300 ***
*** Mail : mehrnooshhazrati at gmail.com ***
*
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
*
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