! Pwscf input file created with ciftopw.py ! Compound: Ca2CdPd2 &control calculation = 'bands' prefix = 'Ca2CdPd2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7354743987653141 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6937860033179435 celldm(5) = -0.4602443633050259 celldm(6) = 0.1540303666229690 nat = 5 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 359 0.00000000 0.00000000 0.00000000 1.0 -0.00702968 0.00702968 0.00702968 1.0 -0.01405937 0.01405937 0.01405937 1.0 -0.02108905 0.02108905 0.02108905 1.0 -0.02811874 0.02811874 0.02811874 1.0 -0.03514842 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