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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110707/cef57690/attachment.htm
