! Pwscf input file created with pymatgen.py ! Compound: PI2 &control calculation = 'bands' prefix = 'PI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4300676369290031 celldm(2) = 1.5790181573638189 celldm(3) = 1.6467159829634603 celldm(4) = 0.1607425656038261 celldm(5) = 0.2781529855836026 celldm(6) = 0.1429744220907905 nat = 6 ntyp = 2 ecutwfc = 37.00000000 ecutrho = 155.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.50000000 0.00000000 0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.43243243 0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 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