[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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