! Pwscf input file created with ciftopw.py ! Compound: K2O2 &control calculation = 'bands' prefix = 'K2O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1796587135680383 celldm(2) = 1.0000000000000002 celldm(3) = 1.3337679607450315 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0385675794166267 nat = 8 ntyp = 2 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 360 0.00000000 0.00000000 0.00000000 1.0 0.01069850 0.01069850 0.00000000 1.0 0.02139699 0.02139699 0.00000000 1.0 0.03209549 0.03209549 0.00000000 1.0 0.04279398 0.04279398 0.00000000 1.0 0.05349248 0.05349248 0.00000000 1.0 0.06419098 0.06419098 0.00000000 1.0 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