! Pwscf input file created with ciftopw.py ! Compound: ScGa2 &control calculation = 'bands' prefix = 'ScGa2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5009946097738993 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7224715646537497 celldm(5) = -0.2916707336164210 celldm(6) = 0.0141422982701706 nat = 6 ntyp = 2 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 -0.00649826 0.00649826 0.00649826 1.0 -0.01299651 0.01299651 0.01299651 1.0 -0.01949477 0.01949477 0.01949477 1.0 -0.02599303 0.02599303 0.02599303 1.0 -0.03249128 0.03249128 0.03249128 1.0 -0.03898954 0.03898954 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