! Pwscf input file created with ciftopw.py ! Compound: CaP3 &control calculation = 'bands' prefix = 'CaP3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5635682785099991 celldm(2) = 1.0050089445438282 celldm(3) = 1.0134168157423975 celldm(4) = 0.3426760891317235 celldm(5) = 0.1824071330709047 celldm(6) = 0.2625260169638380 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 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 252 0.50000000 0.00000000 -0.00000000 1.0 0.48333333 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.45000000 0.00000000 -0.00000000 1.0 0.43333333 -0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 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