nelec in &SYSTEM will solve this problem. This has been discussed many time in this forum. :)
On Thu, Sep 24, 2009 at 7:06 AM, ali kazempour <kazempoor2000 at yahoo.com>wrote: > Dear Lorenzo > I tried with this but I have error > from system_checkin : error # 1 > neldw out of range > my input file is: > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/kazempou/tmp/' , > pseudo_dir = './' , > prefix = 'iso-gga' , > etot_conv_thr = 0.0000001 , > forc_conv_thr = 0.001 , > / > &SYSTEM > ibrav = 1, > celldm(1) =30 > nat = 1, > ntyp = 1, > ecutwfc = 60, > ecutrho = 400 , > nspin=2 > occupations='fixed', tot_magnetization=2.0,nelup=4,neldw=2, > / > &ELECTRONS > conv_thr = 1.0D-7 , > / > ATOMIC_SPECIES > O 16 o.optgga1.fhi.UPF > ATOMIC_POSITIONS crystal > O 0.5 0.5 0.5 > K_POINTS gamma > would you tell me where did I do mistake? > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > ------------------------------ > *From:* Lorenzo Paulatto <paulatto at sissa.it> > *To:* PWSCF Forum <pw_forum at pwscf.org> > *Sent:* Wednesday, September 23, 2009 4:47:56 PM > *Subject:* Re: [Pw_forum] Fw: isolated atom > > In data 23 settembre 2009 alle ore 15:40:55, ali kazempour > <kazempoor2000 at yahoo.com> ha scritto: > > But esspresso don't allow fixed occupation for spin-polarized > > Dear Ali, > it does! You have to specify the occupations for spin up then, on a new > line, for spin down. > > that's all > > cheers > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090924/17395584/attachment.htm
