[Pw_forum] pw.x does not work
Pablo García Risueño
garcia.risueno at gmail.com
Mon Sep 17 10:56:17 CEST 2012
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
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