! Pwscf input file created with ciftopw.py ! Compound: Cu5As2 &control calculation = 'bands' prefix = 'Cu5As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3591244398851554 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6983421906412109 celldm(5) = -0.6425805377089280 celldm(6) = 0.3409227283501386 nat = 14 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 As 74.9216 As.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 309 0.00000000 0.00000000 0.00000000 1.0 -0.00850669 0.00850669 0.00850669 1.0 -0.01701337 0.01701337 0.01701337 1.0 -0.02552006 0.02552006 0.02552006 1.0 -0.03402675 0.03402675 0.03402675 1.0 -0.04253343 0.04253343 0.04253343 1.0 -0.05104012 0.05104012 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