! Pwscf input file created with ciftopw.py ! Compound: Ba2YGaSe5 &control calculation = 'bands' prefix = 'Ba2YGaSe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7715671174364012 celldm(2) = 1.1882787200175642 celldm(3) = 1.2881607113452986 celldm(4) = -0.2336150708660507 celldm(5) = -0.2256312380999374 celldm(6) = -0.2995403903090300 nat = 18 ntyp = 4 ecutwfc = 44.00000000 ecutrho = 258.00000000 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 Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 178 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 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