! Pwscf input file created with ciftopw.py ! Compound: Cs2Mn3Se4 &control calculation = 'bands' prefix = 'Cs2Mn3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.7636655891162363 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8088705657107690 celldm(5) = -0.2740860935652540 celldm(6) = 0.0829566592760227 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.00000000 0.00000000 0.00000000 1.0 -0.00948781 0.00948781 0.00948781 1.0 -0.01897562 0.01897562 0.01897562 1.0 -0.02846343 0.02846343 0.02846343 1.0 -0.03795124 0.03795124 0.03795124 1.0 -0.04743905 0.04743905 0.04743905 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