! Pwscf input file created with ciftopw.py ! Compound: LiAl(PS3)2 &control calculation = 'bands' prefix = 'LiAlxPS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7041912547020175 celldm(2) = 1.0000000000000000 celldm(3) = 1.9013200282013472 celldm(4) = 0.0420004380120230 celldm(5) = 0.0420004380120230 celldm(6) = -0.4003076752348768 nat = 20 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-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 254 0.00000000 0.00000000 0.00000000 1.0 0.01050189 0.01050189 0.00083864 1.0 0.02100379 0.02100379 0.00167728 1.0 0.03150568 0.03150568 0.00251593 1.0 0.04200757 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