Dear Gabriele, Thanks for the clarification...... I am sorry for the confusion.....i meant occupations='from_input'. Since it does not say that it works only for one k-point, I thought that the restriction might have been moved.
With regards, Prasenjit On 6 September 2012 15:01, Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>wrote: > > Hello, > > Il giorno 06/set/2012, alle ore 10.51, Prasenjit Ghosh ha scritto: > > Dear Zibi, > > I am not sure about that. I checked the documentation of QE 5.0 > (INPUT_PW.txt).....it says that now one can perform calculations with > occupations='fixed' for more than one k-point, however, you need to set > nbnd. > > > Are you speaking about "fixed" occupations, or rather of occupations > "from_input"? They are not the same option. > In the first case the occupations are chosen by the code, in the second > you have to supply them in the input file. > Also, in the first case there is no need to specify nbnd, unless you want > to change the default (nelec/2 for spin unpolarized calculations). > The restriction to the Gamma point does not apply to the first case. > From a quick glance to the code, it seems to me that it still applies to > the second case, even if not stated (anymore?) in the input description. > That's why part of your input is ignored, the code reads just nbnd*nspin > values from the OCCUPATIONS card. > > > HTH > > GS > > > > I tried to do the calculation with a simple example given below: > > &control > calculation='scf', > restart_mode='from_scratch', > pseudo_dir='/pghosh/pslibrary.0.2.2/pbe/WORK/test/' > outdir='./' > ! verbosity='high' > / > &system > ibrav=1, > celldm(1)=14.0, > nat=1, > ntyp=1, > nbnd=13, > nosym=.true., > ecutwfc=27.0, > ecutrho=216.0, > occupations='from_input', > / > &electrons > mixing_beta=0.25, > conv_thr=1.0E-8, > / > ATOMIC_SPECIES > O 15.99994 O.pbe-gipaw_uspp.UPF > ATOMIC_POSITIONS > O 0.000000000 0.000000000 0.000000000 > K_POINTS {automatic} > 2 2 2 0 0 0 > OCCUPATIONS > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1250 0.1250 0.1250 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.1073 0.1071 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0614 0.0431 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0614 0.0520 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0719 0.0528 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0616 0.0377 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0608 0.0529 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0678 0.0531 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.1250 0.0548 0.0544 0.0000 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > 0.0000 0.0000 0.0000 > > However, the code is reading only the first 13 values and ignoring the > rest of them. I do not know why. > > Also today while trying to download gipaw, it says they have removed > version 5.0 because of a bug with USPP. > > Any comments on this will be highly appreciated. > > With regards, > > Prasenjit > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120906/87d189a8/attachment.htm