! Pwscf input file created with ciftopw.py ! Compound: PI2 &control calculation = 'bands' prefix = 'PI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6171505098400001 celldm(2) = 1.5482456140350875 celldm(3) = 1.6228070175438596 celldm(4) = 0.1702094991660326 celldm(5) = 0.1218693434051475 celldm(6) = 0.1426289337055117 nat = 6 ntyp = 2 ecutwfc = 37.00000000 ecutrho = 172.00000000 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 I 126.9045 I.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 238 0.50000000 0.00000000 0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.47142857 0.00000000 0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.44285714 -0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.41428571 -0.00000000 0.00000000 1.0 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