! Pwscf input file created with ciftopw.py ! Compound: TcCl3 &control calculation = 'bands' prefix = 'TcCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7899804885673944 celldm(2) = 1.0000000000000000 celldm(3) = 1.0847992531838293 celldm(4) = 0.1679479784917504 celldm(5) = 0.1679479784917504 celldm(6) = -0.4504594015108956 nat = 8 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 0.00907154 0.00907154 0.00165274 1.0 0.01814307 0.01814307 0.00330548 1.0 0.02721461 0.02721461 0.00495823 1.0 0.03628614 0.03628614 0.00661097 1.0 0.04535768 0.04535768 0.00826371 1.0 0.05442922 0.05442922 0.00991645 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