! Pwscf input file created with ciftopw.py ! Compound: K2NaAlP2 &control calculation = 'bands' prefix = 'K2NaAlP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2004970504544055 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7311811303499967 celldm(5) = -0.7029352877411007 celldm(6) = 0.4341164180910974 nat = 12 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-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 265 0.00000000 0.00000000 0.00000000 1.0 -0.00989538 0.00989538 0.00989538 1.0 -0.01979076 0.01979076 0.01979076 1.0 -0.02968614 0.02968614 0.02968614 1.0 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