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 Garc?a Risue?o <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 Garc?a Risue?o <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 Garc?a Risue?o <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 Garc?a Risue?o >>>>>> >>>>>> Institut f?r Physik, Humboldt Universit?t, 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 Garc?a Risue?o >>>> >>>> Institut f?r Physik, Humboldt Universit?t, 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 Garc?a Risue?o >> >> Institut f?r Physik, Humboldt Universit?t, 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 Garc?a Risue?o Institut f?r Physik, Humboldt Universit?t, Newtonstrasse 15 (Claudia-Draxl Group), 12489 Berlin, Germany Tel. +49 030 20937904 -------------- next part -------------- An HTML attachment was scrubbed... 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