No need to specify nelup and neldw, because specifying tot_magnetization (or, equivalently, multiplicity) is enough. Moreover the nelup and neldw are deprecated keywords and will be no more available in future versions of QE.
Regards, GS Duy Le wrote: > 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 > <mailto: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 <mailto:paulatto at > sissa.it>> > > *To:* PWSCF Forum <pw_forum at pwscf.org <mailto: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 <mailto: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 <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
