! Pwscf input file created with ciftopw.py ! Compound: LiH5C5N2O5 &control calculation = 'bands' prefix = 'LiH5C5N2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4004419322804988 celldm(2) = 1.0661373002311787 celldm(3) = 1.3578852145944313 celldm(4) = 0.0046600122367442 celldm(5) = -0.2201356415974721 celldm(6) = -0.1667893973322346 nat = 18 ntyp = 5 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 261 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48387097 0.00000000 1.0 0.00000000 -0.46774194 0.00000000 1.0 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