[Pw_forum] pw.x does not work

Yue-Wen Fang yuewen.fang at gmail.com
Mon Sep 17 11:09:36 CEST 2012


If the problems still remains, jsut send emails to my personal emailbox.

Best Regards!

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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