Em... Then I advise you to check the Doc directory(~/espresso**/Doc), you may get some instructions from the PW.html. Have a try.
2012/9/17 Pablo Garc?a Risue?o <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 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 > > _______________________________________________ > 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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