! Pwscf input file created with ciftopw.py ! Compound: Y2Se3 &control calculation = 'bands' prefix = 'Y2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.3345961601834375 celldm(2) = 0.9531774372786721 celldm(3) = 0.5221331029555656 celldm(4) = 0.1820127436801667 celldm(5) = 0.3486426623824445 celldm(6) = 0.8581425586434904 nat = 20 ntyp = 2 ecutwfc = 39.00000000 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 Se 78.9600 Se.rel-pbe-n-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 245 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.01785714 1.0 0.03571429 0.00000000 0.03571429 1.0 0.05357143 0.00000000 0.05357143 1.0 0.07142857 0.00000000 0.07142857 1.0 0.08928571 0.00000000 0.08928571 1.0 0.10714286 0.00000000 0.10714286 1.0 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