[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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