! Pwscf input file created with ciftopw.py ! Compound: TiTeAs &control calculation = 'bands' prefix = 'TiTeAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4955352671351907 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8748434798359880 celldm(5) = -0.7298797517060842 celldm(6) = 0.6047232315420724 nat = 6 ntyp = 3 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 374 0.00000000 0.00000000 0.00000000 1.0 -0.00561454 0.00561454 0.00561454 1.0 -0.01122909 0.01122909 0.01122909 1.0 -0.01684363 0.01684363 0.01684363 1.0 -0.02245818 0.02245818 0.02245818 1.0 -0.02807272 0.02807272 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