! Pwscf input file created with ciftopw.py ! Compound: Hg2P3Cl &control calculation = 'bands' prefix = 'Hg2P3Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1633030474651083 celldm(2) = 1.0000000000000000 celldm(3) = 1.2850058733966154 celldm(4) = 0.1000677863193966 celldm(5) = 0.1000677863193966 celldm(6) = -0.1206750797554851 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.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 268 0.00000000 0.00000000 0.00000000 1.0 0.01239332 0.01239332 0.00159363 1.0 0.02478665 0.02478665 0.00318726 1.0 0.03717997 0.03717997 0.00478089 1.0 0.04957329 0.04957329 0.00637452 1.0 0.06196662 0.06196662 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