! Pwscf input file created with ciftopw.py ! Compound: Na10SrSn12 &control calculation = 'bands' prefix = 'Na10SrSn12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3581712743984475 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 23 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 140 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.01724138 0.01724138 1.0 0.03448276 -0.03448276 0.03448276 1.0 0.05172414 -0.05172414 0.05172414 1.0 0.06896552 -0.06896552 0.06896552 1.0 0.08620690 -0.08620690 0.08620690 1.0 0.10344828 -0.10344828 0.10344828 1.0 0.12068966 -0.12068966 0.12068966 1.0 0.13793103 -0.13793103 0.13793103 1.0 0.15517241 -0.15517241 0.15517241 1.0 0.17241379 -0.17241379 0.17241379 1.0 0.18965517 -0.18965517 0.18965517 1.0 0.20689655 -0.20689655 0.20689655 1.0 0.22413793 -0.22413793 0.22413793 1.0 0.24137931 -0.24137931 0.24137931 1.0 0.25862069 -0.25862069 0.25862069 1.0 0.27586207 -0.27586207 0.27586207 1.0 0.29310345 -0.29310345 0.29310345 1.0 0.31034483 -0.31034483 0.31034483 1.0 0.32758621 -0.32758621 0.32758621 1.0 0.34482759 -0.34482759 0.34482759 1.0 0.36206897 -0.36206897 0.36206897 1.0 0.37931034 -0.37931034 0.37931034 1.0 0.39655172 -0.39655172 0.39655172 1.0 0.41379310 -0.41379310 0.41379310 1.0 0.43103448 -0.43103448 0.43103448 1.0 0.44827586 -0.44827586 0.44827586 1.0 0.46551724 -0.46551724 0.46551724 1.0 0.48275862 -0.48275862 0.48275862 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.47500000 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