dos normalization: 2.00000000000000 =================== INPUT VARIABLES ====================== Bandstyle: WIEN Number of spin up bands to skip: 0 Debug: 0 FermiE: 0.5911. step size: 0.0001 Ecut: 0.3000. # val. e: 116.000 Run type: CALC Fourier expansion factor: ** Calc type: BOLTZ Fermi level range: 0.1000 Max temperature: 1200.0 Temp step: 20.0 Range around Ef where bands are given individual output -1.0000 HISTO used for calculation of DOS ========================================================= ============== OUTPUT from WIEN interface =============== ------------AAC_DIR----------- 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 ------------AAC_REC----------- 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 ------------P2C_DIR----------- 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ------------P2C_REC----------- 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 a (primitive)= 11.022 alpha= 90.000 a* (primitive)= 0.091 alpha*= 90.000 VOLUME: 822.76428 Number of kpts in IBZ: 3588 Number of bands: 86 ============== End WIEN interface =============== ============== OUTPUT from BANDANA ================ Fermi level cahnged to middle of gap. Ef = 0.61261 Egap: 0.04291 Energy range: 0.16834 - 1.20208. Bands range: 45 - 68 ============== End BANDANA ==================== Approx number of kpts in BZ : 28704 ======= OUTPUT FROM gen_lattpoints ====================== KXMAX,KYMAX,KZMAX 95 85 173 GMAX 1040.84584424369 732920 LATTICE POINTS GENERATED SIZE INCLUDING STAR MEMBERS = 5740921 USED TIME: 3.84789991378784 =============== END gen_lattpoints ====================== fite4 matrix setup: 2584.029 INF2: 0 fite4 diagonalize: 3.732 fite4 reexpand: 617.891 ============== OUTPUT from dos ======================== max-exp 94 84 172 iff1,iff2,iff3 192 180 360