! Pwscf input file created with ciftopw.py ! Compound: VPS3 &control calculation = 'bands' prefix = 'VPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0528536815275622 celldm(2) = 1.0000000000000000 celldm(3) = 1.1386720071915952 celldm(4) = 0.1470473424073642 celldm(5) = 0.1470473424073642 celldm(6) = -0.4998151117295165 nat = 10 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 301 0.00000000 0.00000000 0.00000000 1.0 0.00901012 0.00901012 0.00150864 1.0 0.01802024 0.01802024 0.00301729 1.0 0.02703036 0.02703036 0.00452593 1.0 0.03604048 0.03604048 0.00603457 1.0 0.04505060 0.04505060 0.00754321 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