! Pwscf input file created with ciftopw.py ! Compound: Na4SnO3 &control calculation = 'bands' prefix = 'Na4SnO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.6895465923136435 celldm(2) = 1.0000000000000000 celldm(3) = 0.6673891865638574 celldm(4) = 0.1138538940431894 celldm(5) = 0.1138538940431894 celldm(6) = -0.7822927091992162 nat = 16 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 279 0.00000000 0.00000000 0.00000000 1.0 0.00876680 0.00876680 0.00066614 1.0 0.01753360 0.01753360 0.00133229 1.0 0.02630039 0.02630039 0.00199843 1.0 0.03506719 0.03506719 0.00266458 1.0 0.04383399 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