! Pwscf input file created with ciftopw.py ! Compound: Rb2SiAs2 &control calculation = 'bands' prefix = 'Rb2SiAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9014287894654256 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7117554165753073 celldm(5) = -0.6271911909012814 celldm(6) = 0.3389466074765892 nat = 10 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 -0.01012731 0.01012731 0.01012731 1.0 -0.02025462 0.02025462 0.02025462 1.0 -0.03038193 0.03038193 0.03038193 1.0 -0.04050924 0.04050924 0.04050924 1.0 -0.05063655 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