! Pwscf input file created with ciftopw.py ! Compound: VRe2O9 &control calculation = 'bands' prefix = 'VRe2O9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8999867860199497 celldm(2) = 1.0000000000000002 celldm(3) = 1.1189977978095018 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7376867490317385 nat = 24 ntyp = 3 ecutwfc = 54.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.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 264 0.00000000 0.00000000 0.00000000 1.0 0.00899184 0.00899184 0.00000000 1.0 0.01798368 0.01798368 0.00000000 1.0 0.02697552 0.02697552 0.00000000 1.0 0.03596736 0.03596736 0.00000000 1.0 0.04495920 0.04495920 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