! Pwscf input file created with ciftopw.py ! Compound: NaCaVO4 &control calculation = 'bands' prefix = 'NaCaVO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3947606364070477 celldm(2) = 1.0000000000000002 celldm(3) = 1.3003141276366481 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4300988525951220 nat = 14 ntyp = 4 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.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 318 0.00000000 0.00000000 0.00000000 1.0 0.00920069 0.00920069 0.00000000 1.0 0.01840138 0.01840138 0.00000000 1.0 0.02760207 0.02760207 0.00000000 1.0 0.03680276 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