[Pw_forum] unable to read density.dat
Ngoc Linh Nguyen
nnlinh at sissa.it
Sun Feb 21 19:17:49 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.
Maybe the problem comes from this point.
putting "wf_collect=.true." plays a role that in the end of scf run, the
pw.x will collect the plane wave basic sets on the different nodes to the
cpu0 and store them in outdir.
Let try and tell us if it does not work.
Linh
> 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.
>> >
>> > ------------------------------------------------------------------------
>> >
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>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
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>
>
>
> --
> U.Saibabu
> PhD student,
> Deformation mechanisms modeling group,
> Materials engineering department,
> IISc Bangalore,
> India.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
-----------------------------------------------------
Nguyen Ngoc Linh, PhD Student
c/o: SISSA & CNR-INFM Democritos,
via Beirut 2-4, 34014 Trieste (Italy)
email: nnlinh at sissa.it
phone: +39 04 03787 319
skype: ngoclinh84phys
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