! Pwscf input file created with ciftopw.py ! Compound: Ca3(PO4)2 &control calculation = 'bands' prefix = 'Ca3xPO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0824941096943395 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7125978045678258 celldm(5) = 0.7125978045678258 celldm(6) = 0.7125978045678258 nat = 13 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.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 252 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 -0.00000000 1.0 0.02777778 -0.00000000 -0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05555556 -0.00000000 -0.00000000 1.0 0.06944444 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