[Pw_forum] OCCUPATION , example 11

[Mehrnoosh Hazrati]

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
????

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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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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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-- 
*

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