! Pwscf input file created with ciftopw.py ! Compound: Cd2P3I &control calculation = 'bands' prefix = 'Cd2P3I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7661283308132969 celldm(2) = 1.0000000000000000 celldm(3) = 1.2071243941924819 celldm(4) = 0.1126689775082824 celldm(5) = 0.1126689775082824 celldm(6) = -0.1236630694772873 nat = 12 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 259 0.00000000 0.00000000 0.00000000 1.0 0.01271352 0.01271352 0.00172911 1.0 0.02542704 0.02542704 0.00345822 1.0 0.03814056 0.03814056 0.00518733 1.0 0.05085408 0.05085408 0.00691643 1.0 0.06356761 0.06356761 0.00864554 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