[Pw_forum] unable to read density.dat
udayagiri sai babu
udayagiri3 at gmail.com
Sat Feb 20 18:05:14 CET 2010
hello Linh&paolo
Thanks for your reply. I am running pw.x parallely (16 cpu slot) on
supercomputer but nor pp.x. I run pp.x on my desktop.
I did not put wf_collect=.true.
Below is one of my input files.
&control
calculation = 'scf',
restart_mode='restart',
outdir='/home/hpcscratch/methind/v-1ti'
prefix='vanadium'
pseudo_dir='/home/phd/05/methind/espresso-4.0.1/pseudo'
tstress=.true.,
/
&system
ibrav=0
celldm(1)=16.99
nat=54,
ntyp=2,
ecutwfc=50,
ecutrho=500,
occupations='smearing',
smearing='mp'
degauss=0.02
/
&electrons
conv_thr=1.D-8,
diagonalization='david',
mixing_mode='plain',
mixing_beta= 0.3
electron_maxstep=1000
/
ATOMIC_SPECIES
V 50.9415 V.pbe-sp-van.UPF
Ti 47.867 Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
V 0 0 0
V 0.333333 0 0
V 0.666666 0 0
V 0 0.333333 0
V 0.333333 0.333333 0
V 0.666666 0.333333 0
V 0 0.666666 0
V 0.333333 0.666666 0
V 0.666666 0.666666 0
V 0.166666 0.166666 0.166666
V 0.5 0.166666 0.166666
V 0.833333 0.166666 0.166666
V 0.166666 0.5 0.166666
V 0.5 0.5 0.166666
V 0.833333 0.5 0.166666
V 0.166666 0.833333 0.166666
V 0.5 0.833333 0.166666
V 0.833333 0.833333 0.166666
V 0 0 0.333333
V 0.333333 0 0.333333
V 0.666666 0 0.333333
V 0 0.333333 0.333333
V 0.333333 0.333333 0.333333
V 0.666666 0.333333 0.333333
V 0 0.666666 0.333333
V 0.333333 0.666666 0.333333
Ti 0.666666 0.666666 0.333333
V 0.166666 0.166666 0.5
V 0.5 0.166666 0.5
V 0.833333 0.166666 0.5
V 0.166666 0.5 0.5
V 0.5 0.5 0.5
V 0.833333 0.5 0.5
V 0.166666 0.833333 0.5
V 0.5 0.833333 0.5
V 0.833333 0.833333 0.5
V 0 0 0.666666
V 0.333333 0 0.666666
V 0.666666 0 0.666666
V 0 0.333333 0.666666
V 0.333333 0.333333 0.666666
V 0.666666 0.333333 0.666666
V 0 0.666666 0.666666
V 0.333333 0.666666 0.666666
V 0.666666 0.666666 0.666666
V 0.166666 0.166666 0.833333
V 0.5 0.166666 0.833333
V 0.833333 0.166666 0.833333
V 0.166666 0.5 0.833333
V 0.5 0.5 0.833333
V 0.833333 0.5 0.833333
V 0.166666 0.833333 0.833333
V 0.5 0.833333 0.833333
V 0.833333 0.833333 0.833333
K_POINTS {automatic}
3 3 3 0 0 0
CELL_PARAMETERS
1 0 0
0 1 0
0 0
On Sat, Feb 20, 2010 at 7:38 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
> udayagiri sai babu wrote:
> > Hi all
> > I run my simulations (SCF) on supercomputer (Regatta) and then
> > transfer the output to my desktop for further processing. Recently
> > when I tried to extract charge density using pp.x, it gave an error
> > saying unable to open density.dat but i am able to extract charge
> > density when I run the simulation on my desktop instead of on
> > supercomputer.
> Are you running parallelly on supercomputer for both pw.x and pp.x?
> Have you put wf_collect = .true. yet ?
>
> It would be more clear if you attached you input files.
>
> Best regards,
>
> Linh
> > Unfortunately I cant run big systems on my desktop. Can some body
> > suggest me solution to this?
> >
> > --
> > U.Saibabu
> > PhD student,
> > Deformation mechanisms modeling group,
> > Materials engineering department,
> > IISc Bangalore,
> > India.
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
--
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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