! Pwscf input file created with ciftopw.py ! Compound: TiH2 &control calculation = 'bands' prefix = 'TiH2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.4822414139909528 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4487975212001329 celldm(5) = -0.4487975212001329 celldm(6) = -0.1024049575997340 nat = 3 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 569 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00684932 1.0 0.00000000 0.00000000 0.01369863 1.0 0.00000000 0.00000000 0.02054795 1.0 0.00000000 0.00000000 0.02739726 1.0 0.00000000 0.00000000 0.03424658 1.0 0.00000000 0.00000000 0.04109589 1.0 -0.00000000 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