[Pw_forum] problem in parallel running

dev sharma decboy9 at gmail.com
Mon Aug 24 11:13:09 CEST 2009


Sure Sir : )
My Input file is listed below
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='yvo',
    wf_collect=.true.,
    pseudo_dir = '/home/devshama/pseudo/',
    outdir='/home/devsharma/work/yvo/temp'
 /
 &system
    ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454
, nat =24, ntyp= 3,  ecutwfc = 40.0,
 occupations='fixed',


 /
 &electrons
    mixing_beta = 0.7
    diagonalization = 'david'
    conv_thr =  1.0e-6
/
 &ions
 /

ATOMIC_SPECIES
  Y     88.90585     Y.pbe-nsp-van.UPF
  V     50.9415      V.pbe-sp-van.UPF
  O     15.9994      O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
/
/

  K_POINTS {automatic}
  4  4 4 0 0 0


1,1           Top



On Mon, Aug 24, 2009 at 2:22 PM, xirainbow <nkxirainbow at gmail.com> wrote:

> Dear dev sharma:
>
> On 8/24/09, dev sharma <decboy9 at gmail.com> wrote:
>>
>> Dear Sir,
>> Yes, *Y.pbe-nsp-van.UPF is present there in /home/devsharma/pseudo/. I
>> had already checked it before pasting the problem.*
>
>
> Can you give the input file?  :)
>
>
>
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
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>
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