! Pwscf input file created with ciftopw.py ! Compound: SeN &control calculation = 'bands' prefix = 'SeN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9482571334894203 celldm(2) = 1.0000000000000000 celldm(3) = 0.9442604531854147 celldm(4) = 0.1810682506339467 celldm(5) = 0.1810682506339467 celldm(6) = -0.0082557932728917 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01502745 0.01502745 0.00256933 1.0 0.03005490 0.03005490 0.00513865 1.0 0.04508235 0.04508235 0.00770798 1.0 0.06010981 0.06010981 0.01027731 1.0 0.07513726 0.07513726 0.01284664 1.0 0.09016471 0.09016471 0.01541596 1.0 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