! Pwscf input file created with ciftopw.py ! Compound: Cu6Sn5 &control calculation = 'bands' prefix = 'Cu6Sn5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4960851269652462 celldm(2) = 1.0000000000000000 celldm(3) = 1.4882095687407779 celldm(4) = 0.1278047894294224 celldm(5) = 0.1278047894294224 celldm(6) = 0.3926536108304560 nat = 22 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-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 227 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.08620690 0.08620690 0.00000000 1.0 0.10344828 0.10344828 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