Dear All, I have problem with determination of the right value of Fermi energy in my SO calculation. Which value should I use to plot bandstructure, DOS and Fermi surface? When Ef from case.scf should be equal the one from case.scf2 ? What i we use mJB potential?
SCF: (100 000 k-points) lapw0 lapw1 lapwso lapw2 -c -so lcore mixer in cycle 98 ETEST: .0000001350000000 CTEST: 0 ec cc and fc_conv 1 1 1 > stop Then: case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 Bandstructure (the same number of k-points) lapw1 -band lapwso lapw2 -band -qtl -so -c spaghetti -so case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY = 0.5268010276 (!!!) DOS (the same number of k-points) lapw1 lapwso lapw2 -qtl -so -c case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 Fermi surface kgen -so (500 000 k-points) lapw1 lapwso lapw2 -so -fermi -c -so case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5199105116 Thank you Arena, Moscow _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
