================ 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: 2.000 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: 930 ============== End VASP interface =============== Input file read successfully NON-CENTROSYMMETRIC. ADDING i About to call subroutine bandana ============== OUTPUT from BANDANA ================ Egap: 0.419993 Energy range: -0.244773 - 0.450473. Bands range: 1 - 2 VBM: -0.209919 CBM: 0.210074 Efermi: 0.000000 ============== End BANDANA ==================== Subroutine bandana executed successfully Approx number of kpts in BZ : 1860 About to enter gen_lattpoints ======= OUTPUT FROM gen_lattpoints ====================== KXMAX,KYMAX,KZMAX 13 13 9 GMAX 112.710168571665 2781 LATTICE POINTS GENERATED SIZE INCLUDING STAR MEMBERS = 5561 USED TIME: 7.999999797903001E-004 =============== END gen_lattpoints ====================== nwave: 2781 Allocating engre... engre allocated About to enter fite4... fite4 matrix setup: 0.328 inf = 0 INF2: 0 fite4 diagonalize: 0.042 fite4 reexpand: 0.027 Subroutine fite4 executed lpfac was fine! Finally! Starting Boltzmann calculation! Calling DOS ============== OUTPUT from dos ======================== max-exp 12 12 8 iff1,iff2,iff3 25 25 18 in dos before bracketing ebmin/max = -0.245099718581483 0.454975503828726 in dos ebmin/max = -0.315107240822504 0.524983026069746 in dos icut1, icut2 = 1 2 Calling FermiIntegrals TRANSPORT END BoltzTrap calculation