! Pwscf input file created with ciftopw.py ! Compound: Ba(PO4)2 &control calculation = 'bands' prefix = 'BaxPO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2526483608570000 celldm(2) = 1.0269499500926851 celldm(3) = 1.1453015827748467 celldm(4) = -0.2497040485344584 celldm(5) = -0.1045284632676533 celldm(6) = -0.3315025573531194 nat = 22 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-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 202 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 0.00000000 1.0 0.00000000 -0.44000000 0.00000000 1.0 0.00000000 -0.42000000 0.00000000 1.0 0.00000000 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