[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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