! Pwscf input file created with ciftopw.py ! Compound: Ba(GaSe2)2 &control calculation = 'bands' prefix = 'BaxGaSe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1688413150855794 celldm(2) = 1.0000000000000002 celldm(3) = 1.7454841891995385 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4936868207295831 nat = 14 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 240.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-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 260 0.00000000 0.00000000 0.00000000 1.0 0.01014370 0.01014370 0.00000000 1.0 0.02028741 0.02028741 0.00000000 1.0 0.03043111 0.03043111 0.00000000 1.0 0.04057481 0.04057481 0.00000000 1.0 0.05071851 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