calculationCHARACTER*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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120917/3ae1c138/attachment-0001.htm
