! Pwscf input file created with ciftopw.py ! Compound: B2O3 &control calculation = 'bands' prefix = 'B2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5647845048544688 celldm(2) = 1.0000000000000000 celldm(3) = 0.9110186723505405 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4820334613423959 nat = 10 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 436 0.00000000 0.00000000 0.00000000 1.0 0.00733422 0.00733422 0.00000000 1.0 0.01466845 0.01466845 0.00000000 1.0 0.02200267 0.02200267 0.00000000 1.0 0.02933690 0.02933690 0.00000000 1.0 0.03667112 0.03667112 0.00000000 1.0 0.04400534 0.04400534 0.00000000 1.0 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