! Pwscf input file created with pymatgen.py ! Compound: Ti3Se4 &control calculation = 'bands' prefix = 'Ti3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2452755787764556 celldm(2) = 1.0000000000000000 celldm(3) = 0.9073920145004816 celldm(4) = 0.4465043935786740 celldm(5) = 0.4465043935786740 celldm(6) = 0.8702147376606657 nat = 7 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 360 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 0.11111111 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