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
