! Pwscf input file created with ciftopw.py ! Compound: RhCl3 &control calculation = 'bands' prefix = 'RhCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2392039017248209 celldm(2) = 1.0000000000000000 celldm(3) = 1.0138660899213034 celldm(4) = 0.1645015846056840 celldm(5) = 0.1645015846056840 celldm(6) = -0.4995847836457764 nat = 8 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.00901150 0.00901150 0.00150296 1.0 0.01802301 0.01802301 0.00300592 1.0 0.02703451 0.02703451 0.00450889 1.0 0.03604601 0.03604601 0.00601185 1.0 0.04505752 0.04505752 0.00751481 1.0 0.05406902 0.05406902 0.00901777 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