! Pwscf input file created with ciftopw.py ! Compound: V2GaSn2 &control calculation = 'bands' prefix = 'V2GaSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5337330156661544 celldm(2) = 1.0000000000000002 celldm(3) = 0.6850890687783830 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8368139178284842 nat = 20 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.00000000 0.00000000 0.00000000 1.0 0.00878098 0.00878098 0.00000000 1.0 0.01756197 0.01756197 0.00000000 1.0 0.02634295 0.02634295 0.00000000 1.0 0.03512393 0.03512393 0.00000000 1.0 0.04390492 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