! Pwscf input file created with ciftopw.py ! Compound: Cu2GeS3 &control calculation = 'bands' prefix = 'Cu2GeS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3089707764844949 celldm(2) = 1.0000000000000000 celldm(3) = 0.9868541308505154 celldm(4) = 0.1560126340153090 celldm(5) = 0.1560126340153090 celldm(6) = -0.5098726374329310 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.00973982 0.00973982 0.00149956 1.0 0.01947963 0.01947963 0.00299912 1.0 0.02921945 0.02921945 0.00449868 1.0 0.03895927 0.03895927 0.00599824 1.0 0.04869908 0.04869908 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