Hi Nicki. I think you can do it with manipulating input file " input_FS " which is read in running "bands_FS.x", after scf and nscf calculation, as below strategy.
#-- input_FS--- nband_min nband_max EF <----- YOU change this value title ..... ..... #---------------- and you run bands_FS.x < Bands_SP.out , then you can see the information about Fermi-surface and modified the Fermi level you input. Best Regards Haruhiko Dekura PH.D. student Osaka University, Mihogaoka 8-1, Ibaraki, Osaka 567-0047, Japan > Hi there, > > I just want to know whether and how it is possible to shift the Fermi > energy before constructing the Fermi surface?! See the following > scenario: > > 1. making a scf calculation for a semiconductor - the Fermi energy > will be in the energy gap (thats all right) and there will be (of > course) no Fermi surface > 2. I want to simulate doping for some tests, just by shifting the > Fermi energy a bit into either valence or conduction band - there > would be a fermi surface - this is what I want > > ...so,how can I shift the Fermi energy (manually) after a scf > calculation to an energy quit near the original one and calculate the > Fermi surface afterwards? > > ..thanks a lot > > Nicki > ------------------------------------------------------------- > Nicki Frank Hinsche, Dipl. Phys. > Institut fr Physik - Theoretische Physik, > Martin-Luther-Universitt Halle-Wittenberg, > Von-Seckendorff-Platz 1, Raum 1.07 > D-06120 Halle/Saale, Germany > Tel.: ++49 345 5525460 > ------------------------------------------------------------- > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
