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 *** > * > """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" > * > > > -- > * > > * > * > """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" > * > **** Mehrnoosh Kh. Hazrati **** > **** Master Student of Computational Physical Chemistry,KNTU,Tehran **** > *** Phone : +989123436300 *** > *** Mail : mehrnooshhazrati at gmail.com *** > * > """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" > * > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- * * * """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * **** Mehrnoosh Kh. Hazrati **** **** Master Student of Computational Physical Chemistry,KNTU,Tehran **** *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110707/8edb32ae/attachment-0001.htm