! Pwscf input file created with ciftopw.py ! Compound: SbPO5 &control calculation = 'bands' prefix = 'SbPO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9388974709379454 celldm(2) = 1.0000000000000000 celldm(3) = 1.3396867567482258 celldm(4) = 0.2819997790249956 celldm(5) = 0.2819997790249956 celldm(6) = -0.1663980611453907 nat = 14 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 Sb 121.7600 Sb.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 310 0.00000000 0.00000000 0.00000000 1.0 0.01020871 0.01020871 0.00386673 1.0 0.02041742 0.02041742 0.00773347 1.0 0.03062613 0.03062613 0.01160020 1.0 0.04083485 0.04083485 0.01546693 1.0 0.05104356 0.05104356 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