! Pwscf input file created with ciftopw.py ! Compound: In2PO5 &control calculation = 'bands' prefix = 'In2PO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8643696625799997 celldm(2) = 1.2111111111111110 celldm(3) = 1.3005747126436782 celldm(4) = -0.3043655839860800 celldm(5) = -0.3290314664992077 celldm(6) = -0.1003617148512150 nat = 16 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 In 114.8180 In.rel-pbe-dn-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 239 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 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