================ BoltzTraP vs 1.2.2 ============= dos normalization: 2.00000000000000 About to call read_input =================== INPUT VARIABLES ====================== Bandstyle: VASP Set fermi: 0 Debug: 0 FermiE: 0.0000. step size: 0.0005 Ecut: 0.4000. # val. e: 16.000 Run type: CALC Fourier expansion factor: 3 Calc type: BOLTZ Fermi level range: (Ry) 0.1470 Max temperature: (K) 3000.0 Temp step: (K) 50.0 Range around Ef where bands are given individual output (Ry) -1.0000 TETRA used for calculation of DOS 0 doping levels will be used ========================================================= Band style: VASP ============== OUTPUT from VASP interface =============== 1 0 0 1 0 1 0 0 0 1 Number of k-points in full BZ: 1099 ============== End VASP interface =============== Input file read successfully NON-CENTROSYMMETRIC. ADDING i About to call subroutine bandana ============== OUTPUT from BANDANA ================ Egap: 0.032508 Energy range: -0.334044 - 0.340799. Bands range: 1 - 16 VBM: -0.016309 CBM: 0.016199 Efermi: 0.000000 ============== End BANDANA ==================== Subroutine bandana executed successfully Approx number of kpts in BZ : 2198 About to enter gen_lattpoints ======= OUTPUT FROM gen_lattpoints ====================== KXMAX,KYMAX,KZMAX 12 12 12 GMAX 122.704793658328 3310 LATTICE POINTS GENERATED SIZE INCLUDING STAR MEMBERS = 6619 USED TIME: 7.999999797903001E-004 =============== END gen_lattpoints ====================== nwave: 3310 Allocating engre... engre allocated About to enter fite4... fite4 matrix setup: 0.530 inf = 0 INF2: 0 fite4 diagonalize: 0.070 fite4 reexpand: 0.080 Subroutine fite4 executed lpfac was fine! Finally! Starting Boltzmann calculation! Calling DOS ============== OUTPUT from dos ======================== max-exp 11 11 11 iff1,iff2,iff3 24 24 24 in dos before bracketing ebmin/max = -0.335575619808573 0.348712433941398 in dos ebmin/max = -0.404004425183570 0.417141239316395 in dos icut1, icut2 = 1 16 Calling FermiIntegrals TRANSPORT END BoltzTrap calculation