! Pwscf input file created with pymatgen.py ! Compound: KNO2 &control calculation = 'bands' prefix = 'KNO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.3381466717771469 celldm(2) = 1.0000000000000000 celldm(3) = 1.9953444987620117 celldm(4) = 0.1136792040682040 celldm(5) = 0.1136792040682040 celldm(6) = -0.1142901431184438 nat = 4 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-08 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 426 0.00000000 0.00000000 0.00000000 1.0 0.00701119 0.00701119 0.00159034 1.0 0.01402238 0.01402238 0.00318068 1.0 0.02103357 0.02103357 0.00477103 1.0 0.02804476 0.02804476 0.00636137 1.0 0.03505595 0.03505595 0.00795171 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