Dear Alexandra & Gabriele, I know little of the details of Gabriele's answer, which I am sure is totally right. On top of that, I would say that there would be little point to use k-point sampling to describe a defect, which would require a supercell in any case.
Stefano On Feb 5, 2009, at 4:07 PM, Gabriele Sclauzero wrote: > Dear Alexandra, > > alexandra.carvalho at epfl.ch wrote: >> Dear Pwscf users, >> >> I have a shallow acceptor defect with an unpaired electron (in a >> semiconductor) >> that so far I have treated using smearing. >> However, to test the influence of the filling, I >> would like to set the occupation of the Kohn-Sham levels >> in the following manners: >> >> 1 - specify that band number # is filled/empty in all the k-points; >> and >> 2 - specify that band number # is empty at gamma, but filled at all >> the other k-points > > I think that you can do this only for single-k point calculations, > by specifying > > occupations='from_input' > > in the electrons namelist and adding an input card called > OCCUPATIONS at the end of your > input file (please check Doc/INPUT_PW.txt for more info). > If you want to do it for a calculation with more than one k-poit I > think you must do some > haking within the code. > My suggestion is to search for the keyword tfixed_occ inside the PW > source files to start > with. > > Good work, > > GS > > >> >> I would be very greatful if someone could suggest me a way of >> specifying this, >> since I could not find a suitable option in the manual. >> >> Thank you for your attention. >> >> Alexandra Carvalho >> EPFL Lausanne, Switzerland >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090205/ffdfdf8d/attachment-0001.htm
