! Pwscf input file created with ciftopw.py ! Compound: Nb(SBr)2 &control calculation = 'scf' prefix = 'NbxSBrx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3642881734281005 celldm(2) = 1.0011615644439009 celldm(3) = 1.1072765898913326 celldm(4) = 0.0023910987967669 celldm(5) = -0.3843436613069280 celldm(6) = -0.4932891789201580 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 267.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 4 0 0 0