! Pwscf input file created with pymatgen.py ! Compound: Te7As5I &control calculation = 'bands' prefix = 'Te7As5I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3143095451227218 celldm(2) = 1.0000000000000000 celldm(3) = 2.1407217422720177 celldm(4) = 0.5774840510953353 celldm(5) = 0.5774840510953353 celldm(6) = 0.8577705281940088 nat = 13 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 216.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te_MT_PBE.UPF I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 0.00000000 1.0 0.11111111 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