Dear Professor Blaha, I tried to run calculations for hybrid functionality from libxc, but I get a GHOST BANDS error. The case.scf2 file states that for atom 1 with l=1, the energy parameters need to be changed.
:WARN : QTL-B value eq. 32.08 in Band of energy 1.68736 ATOM= 1 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) The Fermi level in scf2 is :FER : F E R M I - ENERGY(TETRAH.M.)= 1.8321578843 I tried setting it to 1.632 instead of the default 0.3 in case.in1, but that didn't fix it. Then I tried to remove the values that have similar energy values in case.scf1 from the case.in1 file (reducing the number of n choices), but this did not lead to a positive result. :E1_0001: E( 1)= 0.7000 APW+lo :E1_0001: E( 1)= 0.4094 E(BOTTOM)= 0.409 E(TOP)= -200.000 3 -1 222 LOCAL ORBITAL When trying to change the energy parameters and set the in1new flag, an nband error appeared. Thank you in advance, Best Regards, Natalia Andreeva.
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html