[Pw_forum] Fw: isolated atom

[Gabriele Sclauzero]

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/
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> 
> 
> 
> -- 
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
> 
> 
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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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