! Pwscf input file created with ciftopw.py ! Compound: ReNCl4 &control calculation = 'bands' prefix = 'ReNCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6666183373730004 celldm(2) = 2.0404239585900910 celldm(3) = 2.0411634212472269 celldm(4) = 0.0020943935712195 celldm(5) = 0.0015707956808308 celldm(6) = 0.0029670553750017 nat = 6 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 321.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.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 247 0.50000000 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.43589744 0.00000000 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