! Pwscf input file created with ciftopw.py ! Compound: H2CN2 &control calculation = 'bands' prefix = 'H2CN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8853140758881022 celldm(2) = 1.0000000000000000 celldm(3) = 1.0798867092514270 celldm(4) = 0.1003044764040008 celldm(5) = 0.1003044764040008 celldm(6) = -0.7738243957644738 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-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 322 0.00000000 0.00000000 0.00000000 1.0 0.00687504 0.00687504 0.00074469 1.0 0.01375009 0.01375009 0.00148937 1.0 0.02062513 0.02062513 0.00223406 1.0 0.02750018 0.02750018 0.00297875 1.0 0.03437522 0.03437522 0.00372344 1.0 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