! Pwscf input file created with ciftopw.py ! Compound: V2B3 &control calculation = 'bands' prefix = 'V2B3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6512705592965879 celldm(2) = 1.0000000000000000 celldm(3) = 0.3194531158329153 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9463425289953128 nat = 10 ntyp = 2 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 484 0.00000000 0.00000000 0.00000000 1.0 0.00484702 0.00484702 0.00000000 1.0 0.00969404 0.00969404 0.00000000 1.0 0.01454106 0.01454106 0.00000000 1.0 0.01938808 0.01938808 0.00000000 1.0 0.02423510 0.02423510 0.00000000 1.0 0.02908212 0.02908212 0.00000000 1.0 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