On Sat, 2014-03-01 at 14:27 -0600, Peng Chen wrote:
>
> And the system is not that large(32 atoms, 400 nband, 8*8*8 kpoints)
> which is run in 128 cores. I think you are probably right that QE is
> trying to allocate a large array somehow.
... and ?
> On Fri, Feb 28, 2014 at 10:35 AM, Paolo Gi
fo/pw_forum
> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
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>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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>> Se 0.166681481 0.833408728 0.729493332
>> Se 0.666727246 0.833408728 0.729493332
>> Se 0.666727117 0.63441 0.729493388
>> K_POINTS {automatic}
>> 3 3 1 0 0 0
>>
>>
>> I wonder has any meet this problem before and can give me some
>> suggestion on it?
>>
>> PS: I've tried increase degauss to 0.05Ryd and decrease mixing_beta to
>> 0.05 which doesn't help
>>
>> Best Regard
>>
>> Xiao Shi
>> Department of Chemistry
>> Princeton University
>>
>>
>>
>>
>>
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>>
>
>
>
>--
>Mulwa Winfred.
>D Phil Student, Computational Material Science Group,
>University of Eldoret,
>Eldoret, Kenya.
Best
Xiao Shi
Department of Chemistry
Princeton University
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432-558222
> >
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> > Pw_forum mailing list
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> >
> >
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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" line 50)
invoked from within
"tk::MenuInvoke .menu.vmfile.menu.pwscf 1"
(command bound to event)
plz tell me where is problem ? input file or xcrysden
--
Regards
kulwinder kaur
physics department
panjab university chandigarh (india)
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onal Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
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Dear kulwinder kaur,
I'm just guessing: The whitespaces in your path. The filename is not
protected towards them (like using ${MYPATH} versus "${MYPATH}") inside
(the scripts of) XCrysDen.
Otherwise you might want to include the input file.
There are - or at least were - a few cases
