[Pw_forum] pw.x does not work
Yue-Wen Fang
yuewen.fang at gmail.com
Mon Sep 17 11:08:15 CEST 2012
Em... Then I advise you to check the Doc directory(~/espresso**/Doc), you
may get some instructions from the PW.html. Have a try.
2012/9/17 Pablo García Risueño <garcia.risueno at gmail.com>
> Hi! The problem is that this concrete version is expected to be well
> suited to some additional code that other scientist wrote some years ago,
> so we agreed I would use this version to avoid further problems...
>
>
>
>
> 2012/9/17 Yue-Wen Fang <yuewen.fang at gmail.com>
>
>> Dear Pablo,
>>
>> I think you'e better use the latest version.
>>
>>
>> 2012/9/17 Pablo García Risueño <garcia.risueno at gmail.com>
>>
>>> Dear Fang. I also tried with calculation='scf' in the control block (I
>>> think it is actually default), but the result is the same (actually I think
>>> I am running the version 2.1.4). The complete output is
>>>
>>> Program PWSCF v.2.1.4 starts ...
>>> Today is 17Sep2012 at 10:54: 6
>>>
>>> Ultrasoft (Vanderbilt) Pseudopotentials
>>>
>>> Current dimensions of program pwscf are:
>>> ntypx =10 npk =40000 lmax = 3
>>> nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
>>> ASIER: minus_q: T
>>>
>>>
>>> bravais-lattice index = 2
>>> lattice parameter (a_0) = 10.2000 a.u.
>>> unit-cell volume = 265.3020 (a.u.)^3
>>> number of atoms/cell = 2
>>> number of atomic types = 1
>>> kinetic-energy cutoff = 12.0000 Ry
>>> charge density cutoff = 48.0000 Ry
>>> convergence threshold = 1.0E-06
>>> beta = 0.7000
>>> number of iterations used = 8 plain mixing
>>> Exchange-correlation = SLA PZ NOGX NOGC (1100)
>>> iswitch = 0
>>>
>>> celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
>>> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>>>
>>> crystal axes: (cart. coord. in units of a_0)
>>> a(1) = ( -0.500000 0.000000 0.500000 )
>>> a(2) = ( 0.000000 0.500000 0.500000 )
>>> a(3) = ( -0.500000 0.500000 0.000000 )
>>>
>>> reciprocal axes: (cart. coord. in units 2 pi/a_0)
>>> b(1) = ( -1.000000 -1.000000 1.000000 )
>>> b(2) = ( 1.000000 1.000000 1.000000 )
>>> b(3) = ( -1.000000 1.000000 -1.000000 )
>>>
>>>
>>> PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
>>> (in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
>>>
>>> atomic species valence mass pseudopotential
>>> Si 4.00 28.08600 Si( 1.00)
>>>
>>> 48 Sym.Ops. (with inversion)
>>>
>>>
>>> Cartesian axes
>>>
>>> site n. atom positions (a_0 units)
>>> 1 Si tau( 1) = ( 0.0000000 0.0000000
>>> 0.0000000 )
>>> 2 Si tau( 2) = ( 0.2500000 0.2500000
>>> 0.2500000 )
>>>
>>> number of k points= 2
>>> cart. coord. in units 2pi/a_0
>>> k( 1) = ( 0.2500000 0.2500000 0.7500000 ), wk =
>>> 1.5000000
>>> k( 2) = ( 0.2500000 0.2500000 0.2500000 ), wk =
>>> 0.5000000
>>>
>>> G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16,
>>> 16)
>>> nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 186
>>> nelec = 8.00 nkb = 8 ngl = 43
>>>
>>>
>>> Initial potential from superposition of free atoms
>>>
>>> starting charge 7.99901, renormalised to 8.00000
>>> T F
>>>
>>>
>>> Best regards
>>>
>>> 2012/9/17 Yue-Wen Fang <yuewen.fang at gmail.com>
>>>
>>>> calculation CHARACTER*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
>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> 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
>>
>>
>>
>>
>> _______________________________________________
>> 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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