[Pw_forum] pw.x does not work
Yue-Wen Fang
yuewen.fang at gmail.com
Mon Sep 17 11:00:05 CEST 2012
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
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