! Pwscf input file created with ciftopw.py ! Compound: VRh &control calculation = 'bands' prefix = 'VRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4084657999435812 celldm(2) = 1.0000000000000000 celldm(3) = 0.6274765322020340 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1360325223989249 nat = 4 ntyp = 2 ecutwfc = 55.00000000 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 Rh 102.9055 Rh.rel-pbe-spn-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 508 0.00000000 0.00000000 0.00000000 1.0 0.00916934 0.00916934 0.00000000 1.0 0.01833868 0.01833868 0.00000000 1.0 0.02750802 0.02750802 0.00000000 1.0 0.03667735 0.03667735 0.00000000 1.0 0.04584669 0.04584669 0.00000000 1.0 0.05501603 0.05501603 0.00000000 1.0 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