On Fri, 2009-09-25 at 14:25 +0000, xirainbow wrote: > Dear developers: > > There are three trivial slip of example22. > > > In the "README" file of example22: > ONE: "2) make a band structure calculation for Pt (input=pt.band.in, > output=pt.band.out)." > should be "(input=pt.nscf.in, output=pt.nscf.out)." > TWO:"9) make a self-consistent calculation for Pt in a tetragonal cell > with 4 atoms (input=pt.tet4.in, output=pt.tet4.out)." > should be " (input=pt4.in, output=pt4.out)." > Thank you. I will correct in the cvs version.
> > THREE: When I try to open "pt.nscf_ph.in" with PWgui, I get the follow > error"syntax error in the input file:expecting keyword ATOMIC SPECIES, > but read PHONON instead" > I use espresso4.0.4. But I notice that in espresso4.1, there is > not "pt.nscf_ph.in" file any more. > The "pt.nscf_ph.in" is given below: > "Pt > Pt > &control > calculation = 'phonon' > restart_mode='from_scratch', > prefix='Pt', > pseudo_dir = '/home/raman/espresso-4.0.4/pseudo/', > outdir='/home/raman/tmp/' > / > &system > ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1, > lspinorb=.true., > noncolin=.true., > starting_magnetization=0.0, > occupations='smearing', > degauss=0.02, > smearing='mp', > ecutwfc =30.0, > ecutrho =250.0, > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > &phonon > xqq(1)=1.d0, > xqq(2)=0.d0, > xqq(3)=0.d0, > / > ATOMIC_SPECIES > Pt 79.90 Ptrel.RRKJ3.UPF > ATOMIC_POSITIONS > Pt 0.0000000 0.00000000 0.0 > K_POINTS AUTOMATIC > 2 2 2 1 1 1" > > The option 'phonon' is no more available in the pw.x input. The band structure calculation is done by ph.x if needed. Andrea > > > -- > ____________________________________ > Hui Wang > School of physics, Nankai University, Tianjin, China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34151 Trieste (Italy) e-mail: dalcorso at sissa.it