! Pwscf input file created with ciftopw.py ! Compound: Ca2CdP2 &control calculation = 'bands' prefix = 'Ca2CdP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7412553851158830 celldm(2) = 1.0000000000000002 celldm(3) = 0.8480159356488853 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8724879049990694 nat = 10 ntyp = 3 ecutwfc = 46.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 316 0.00000000 0.00000000 0.00000000 1.0 0.00667561 0.00667561 0.00000000 1.0 0.01335122 0.01335122 0.00000000 1.0 0.02002683 0.02002683 0.00000000 1.0 0.02670244 0.02670244 0.00000000 1.0 0.03337805 0.03337805 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