[Pw_forum] Fw: isolated atom

[ali kazempour]

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/

     *** save italian brains ***
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