[Pw_forum] Fw: isolated atom

[Duy Le]

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/
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>


-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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