! Pwscf input file created with ciftopw.py ! Compound: P4SeO7 &control calculation = 'bands' prefix = 'P4SeO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9956456263529994 celldm(2) = 1.0472589792060492 celldm(3) = 1.2072124472880617 celldm(4) = -0.0511158613502364 celldm(5) = -0.2458149526276180 celldm(6) = -0.0777630970706211 nat = 24 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 Se 78.9600 Se.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 196 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 0.00000000 1.0 0.00000000 -0.40909091 0.00000000 1.0 0.00000000 -0.38636364 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