! Pwscf input file created with pymatgen.py ! Compound: Sn2IF3 &control calculation = 'bands' prefix = 'Sn2IF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4093884615836618 celldm(2) = 1.0000000000000002 celldm(3) = 1.3162450165289277 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8102807737931318 nat = 12 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.00690501 0.00690501 0.00000000 1.0 0.01381001 0.01381001 0.00000000 1.0 0.02071502 0.02071502 0.00000000 1.0 0.02762002 0.02762002 0.00000000 1.0 0.03452503 0.03452503 0.00000000 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