! Pwscf input file created with ciftopw.py ! Compound: SnI2 &control calculation = 'bands' prefix = 'SnI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0576792848097867 celldm(2) = 1.0000000000000000 celldm(3) = 1.4612171101830582 celldm(4) = 0.0332387148183414 celldm(5) = 0.0332387148183414 celldm(6) = 0.8141789127312956 nat = 9 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 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