! Pwscf input file created with ciftopw.py ! Compound: LiAlPHO5 &control calculation = 'bands' prefix = 'LiAlPHO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5089637446554036 celldm(2) = 1.0310774031731613 celldm(3) = 1.3949724663365306 celldm(4) = -0.2860374435031527 celldm(5) = -0.3299469083885364 celldm(6) = -0.1374037184464380 nat = 18 ntyp = 5 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-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 257 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48484848 0.00000000 1.0 0.00000000 -0.46969697 -0.00000000 1.0 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