[Pw_forum] pw.x does not work
Pablo García Risueño
garcia.risueno at gmail.com
Mon Sep 17 11:03:58 CEST 2012
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
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