! Pwscf input file created with ciftopw.py ! Compound: ReF7 &control calculation = 'bands' prefix = 'ReF7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5315945277157077 celldm(2) = 1.0080577712901908 celldm(3) = 1.8024930405542356 celldm(4) = -0.0145777795435831 celldm(5) = -0.0584398597109575 celldm(6) = -0.4094338876795671 nat = 16 ntyp = 2 ecutwfc = 54.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48529412 0.00000000 1.0 0.00000000 -0.47058824 -0.00000000 1.0 0.00000000 -0.45588235 0.00000000 1.0 0.00000000 -0.44117647 0.00000000 1.0 0.00000000 -0.42647059 0.00000000 1.0 0.00000000 -0.41176471 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