[Pw_forum] pw.x does not work
Yue-Wen Fang
yuewen.fang at gmail.com
Mon Sep 17 10:50:46 CEST 2012
calculationCHARACTER*Default:*'scf'
a string describing the task to be performed:
'scf',
'nscf',
'bands',
'relax',
'md',
'vc-relax',
'vc-md'
(vc = variable-cell).
2012/9/17 Pablo García Risueño <garcia.risueno at gmail.com>
> Dear Fang
>
> Thank you very much. The input is a very standard one:
>
> &control
> prefix='silicon',
> pseudo_dir='/users/sol/risueno/Asier/esp4/pseudo'
> outdir = '.',
> /
> &system
> ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1,
> ecutwfc = 12.0,
> /
> &electrons
> /
> ATOMIC_SPECIES
> Si 28.086 Si.vbc.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS
> 2
> 0.25 0.25 0.75 3.0
> 0.25 0.25 0.25 1.0
>
> It corresponds to a tutorial example. If I use the input below, the result
> is the same
>
> &control
> prefix='nickel'
> outdir='.'
> pseudo_dir = '/users/sol/risueno/Asier/esp4/pseudo',
> /
> &system
> ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
> ecutwfc = 24.0, ecutrho = 288.0,
> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
> nspin = 2, starting_magnetization(1)=0.7,
> /
> &electrons
> /
> ATOMIC_SPECIES
> Ni 58.69 NiUS.RRKJ3.UPF
> ATOMIC_POSITIONS
> Ni 0.0 0.0 0.0
> K_POINTS
> 60
> 0.0625000 0.0625000 0.0625000 1.00
> 0.0625000 0.0625000 0.1875000 3.00
> 0.0625000 0.0625000 0.3125000 3.00
> 0.0625000 0.0625000 0.4375000 3.00
> 0.0625000 0.0625000 0.5625000 3.00
> 0.0625000 0.0625000 0.6875000 3.00
> 0.0625000 0.0625000 0.8125000 3.00
> 0.0625000 0.0625000 0.9375000 3.00
> 0.0625000 0.1875000 0.1875000 3.00
> 0.0625000 0.1875000 0.3125000 6.00
> 0.0625000 0.1875000 0.4375000 6.00
> 0.0625000 0.1875000 0.5625000 6.00
> 0.0625000 0.1875000 0.6875000 6.00
> 0.0625000 0.1875000 0.8125000 6.00
> 0.0625000 0.1875000 0.9375000 6.00
> 0.0625000 0.3125000 0.3125000 3.00
> 0.0625000 0.3125000 0.4375000 6.00
> 0.0625000 0.3125000 0.5625000 6.00
> 0.0625000 0.3125000 0.6875000 6.00
> 0.0625000 0.3125000 0.8125000 6.00
> 0.0625000 0.3125000 0.9375000 6.00
> 0.0625000 0.4375000 0.4375000 3.00
> 0.0625000 0.4375000 0.5625000 6.00
> 0.0625000 0.4375000 0.6875000 6.00
> 0.0625000 0.4375000 0.8125000 6.00
> 0.0625000 0.4375000 0.9375000 6.00
> 0.0625000 0.5625000 0.5625000 3.00
> 0.0625000 0.5625000 0.6875000 6.00
> 0.0625000 0.5625000 0.8125000 6.00
> 0.0625000 0.6875000 0.6875000 3.00
> 0.0625000 0.6875000 0.8125000 6.00
> 0.0625000 0.8125000 0.8125000 3.00
> 0.1875000 0.1875000 0.1875000 1.00
> 0.1875000 0.1875000 0.3125000 3.00
> 0.1875000 0.1875000 0.4375000 3.00
> 0.1875000 0.1875000 0.5625000 3.00
> 0.1875000 0.1875000 0.6875000 3.00
> 0.1875000 0.1875000 0.8125000 3.00
> 0.1875000 0.3125000 0.3125000 3.00
> 0.1875000 0.3125000 0.4375000 6.00
> 0.1875000 0.3125000 0.5625000 6.00
> 0.1875000 0.3125000 0.6875000 6.00
> 0.1875000 0.3125000 0.8125000 6.00
> 0.1875000 0.4375000 0.4375000 3.00
> 0.1875000 0.4375000 0.5625000 6.00
> 0.1875000 0.4375000 0.6875000 6.00
> 0.1875000 0.4375000 0.8125000 6.00
> 0.1875000 0.5625000 0.5625000 3.00
> 0.1875000 0.5625000 0.6875000 6.00
> 0.1875000 0.6875000 0.6875000 3.00
> 0.3125000 0.3125000 0.3125000 1.00
> 0.3125000 0.3125000 0.4375000 3.00
>
> &control
> prefix='nickel'
> outdir='.'
> pseudo_dir = '/users/sol/risueno/Asier/esp4/pseudo',
> /
> &system
> ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
> ecutwfc = 24.0, ecutrho = 288.0,
> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
> nspin = 2, starting_magnetization(1)=0.7,
> /
> /
> &electrons
> /
> ATOMIC_SPECIES
> Ni 58.69 NiUS.RRKJ3.UPF
> ATOMIC_POSITIONS
> Ni 0.0 0.0 0.0
> K_POINTS
> 60
> 0.0625000 0.0625000 0.0625000 1.00
> 0.0625000 0.0625000 0.1875000 3.00
> 0.0625000 0.0625000 0.3125000 3.00
> 0.0625000 0.0625000 0.4375000 3.00
> 0.0625000 0.0625000 0.5625000 3.00
> 0.0625000 0.0625000 0.6875000 3.00
> 0.0625000 0.0625000 0.8125000 3.00
> 0.0625000 0.0625000 0.9375000 3.00
> 0.0625000 0.1875000 0.1875000 3.00
> 0.0625000 0.1875000 0.3125000 6.00
> 0.0625000 0.1875000 0.4375000 6.00
> 0.0625000 0.1875000 0.5625000 6.00
> 0.0625000 0.1875000 0.6875000 6.00
> 0.0625000 0.1875000 0.8125000 6.00
> 0.0625000 0.1875000 0.9375000 6.00
> 0.0625000 0.3125000 0.3125000 3.00
> 0.0625000 0.3125000 0.4375000 6.00
> 0.0625000 0.3125000 0.5625000 6.00
> 0.0625000 0.3125000 0.6875000 6.00
> 0.0625000 0.3125000 0.8125000 6.00
> 0.0625000 0.3125000 0.9375000 6.00
> 0.0625000 0.4375000 0.4375000 3.00
> 0.0625000 0.4375000 0.5625000 6.00
> 0.0625000 0.4375000 0.6875000 6.00
> 0.0625000 0.4375000 0.8125000 6.00
> 0.0625000 0.4375000 0.9375000 6.00
> 0.0625000 0.5625000 0.5625000 3.00
> 0.0625000 0.5625000 0.6875000 6.00
> 0.0625000 0.5625000 0.8125000 6.00
> 0.0625000 0.6875000 0.6875000 3.00
> 0.0625000 0.6875000 0.8125000 6.00
> 0.0625000 0.8125000 0.8125000 3.00
> 0.1875000 0.1875000 0.1875000 1.00
> 0.1875000 0.1875000 0.3125000 3.00
> 0.1875000 0.1875000 0.4375000 3.00
> 0.1875000 0.1875000 0.5625000 3.00
> 0.1875000 0.1875000 0.6875000 3.00
> 0.1875000 0.1875000 0.8125000 3.00
> 0.1875000 0.3125000 0.3125000 3.00
> 0.1875000 0.3125000 0.4375000 6.00
> 0.1875000 0.3125000 0.5625000 6.00
> 0.1875000 0.3125000 0.6875000 6.00
> 0.1875000 0.3125000 0.8125000 6.00
> 0.1875000 0.4375000 0.4375000 3.00
> 0.1875000 0.4375000 0.5625000 6.00
> 0.1875000 0.4375000 0.6875000 6.00
> 0.1875000 0.4375000 0.8125000 6.00
> 0.1875000 0.5625000 0.5625000 3.00
> 0.1875000 0.5625000 0.6875000 6.00
> 0.1875000 0.6875000 0.6875000 3.00
> 0.3125000 0.3125000 0.3125000 1.00
> 0.3125000 0.3125000 0.4375000 3.00
> 0.3125000 0.3125000 0.5625000 3.00
> 0.3125000 0.3125000 0.6875000 3.00
> 0.3125000 0.4375000 0.4375000 3.00
> 0.3125000 0.4375000 0.5625000 6.00
> 0.3125000 0.4375000 0.6875000 6.00
> 0.3125000 0.5625000 0.5625000 3.00
> 0.4375000 0.4375000 0.4375000 1.00
> 0.4375000 0.4375000 0.5625000 3.00
>
> I am executing pw.x with $ $espresso_dir/bin/pw.x < si.scf.in > si.scf.out
>
> Thank you very much, and best regards
>
>
>
> 2012/9/17 Yue-Wen Fang <yuewen.fang at gmail.com>
>
>> Dear Pablo,
>>
>> I think you'd better show your input file if possible because the given
>> information is too limited.
>>
>> Best Regards!
>> Yuewen Fang
>>
>> 2012/9/17 Pablo García Risueño <garcia.risueno at gmail.com>
>>
>>> Dear Espresso experts
>>>
>>> I am making my first steps in Espresso. Unfortunately, I am still unable
>>> to make it run. After doing $ configure and $ make pw (Espresso 4),
>>> everything is all right. Howver, if I do
>>>
>>> $ /users/sol/risueno/Desktop/espresso-5.0.1-GPU/bin/pw.x < si.scf.in >
>>> si.scf.out
>>>
>>> No error message appears, but the scf calculation is not performed. The
>>> out file ends with:
>>>
>>> Initial potential from superposition of free atoms
>>>
>>> starting charge 9.99966, renormalised to 10.00000
>>> T F
>>>
>>> Could anybody help me? Thank you very much
>>>
>>> --
>>> --
>>>
>>> Dr. Pablo García Risueño
>>>
>>> Institut für Physik, Humboldt Universität, Newtonstrasse 15
>>> (Claudia-Draxl Group), 12489 Berlin, Germany
>>>
>>> Tel. +49 030 20937904
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> --
>> ----
>> Yue-Wen Fang
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> --
>
> Dr. Pablo García Risueño
>
> Institut für Physik, Humboldt Universität, Newtonstrasse 15 (Claudia-Draxl
> Group), 12489 Berlin, Germany
>
> Tel. +49 030 20937904
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
----
Yue-Wen Fang
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