! Pwscf input file created with ciftopw.py ! Compound: In2Te5 &control calculation = 'bands' prefix = 'In2Te5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1356852932827053 celldm(2) = 1.0000000000000000 celldm(3) = 1.5775350478871060 celldm(4) = 0.0092770731097534 celldm(5) = 0.0092770731097534 celldm(6) = -0.8693343773383925 nat = 14 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 217.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.00685833 0.00685833 0.00010037 1.0 0.01371666 0.01371666 0.00020074 1.0 0.02057499 0.02057499 0.00030111 1.0 0.02743332 0.02743332 0.00040148 1.0 0.03429165 0.03429165 0.00050186 1.0 0.04114998 0.04114998 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