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 -------------- next part -------------- An HTML attachment was scrubbed... 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