[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
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100220/451eb36d/attachment.html>


More information about the users mailing list