! Pwscf input file created with ciftopw.py ! Compound: Sr(InTe2)2 &control calculation = 'bands' prefix = 'SrxInTe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6933909240771641 celldm(2) = 1.0000000000000002 celldm(3) = 1.7320093809073607 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4965780375381241 nat = 14 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 263.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-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 252 0.00000000 0.00000000 0.00000000 1.0 0.01044048 0.01044048 0.00000000 1.0 0.02088097 0.02088097 0.00000000 1.0 0.03132145 0.03132145 0.00000000 1.0 0.04176194 0.04176194 0.00000000 1.0 0.05220242 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