! Pwscf input file created with ciftopw.py ! Compound: Sr2CuF6 &control calculation = 'bands' prefix = 'Sr2CuF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.4485472392472474 celldm(2) = 1.0000000000000002 celldm(3) = 0.6557756006241460 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7849791808130205 nat = 18 ntyp = 3 ecutwfc = 50.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00903598 0.00903598 0.00000000 1.0 0.01807196 0.01807196 0.00000000 1.0 0.02710793 0.02710793 0.00000000 1.0 0.03614391 0.03614391 0.00000000 1.0 0.04517989 0.04517989 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