! Pwscf input file created with ciftopw.py ! Compound: Ti(CrS2)2 &control calculation = 'bands' prefix = 'TixCrS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4065404507364718 celldm(2) = 1.0000000000000000 celldm(3) = 0.9062856546671354 celldm(4) = 0.4331494981677722 celldm(5) = 0.4331494981677722 celldm(6) = 0.8651114636289554 nat = 7 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 380 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 0.00000000 1.0 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