! Pwscf input file created with ciftopw.py ! Compound: KRb2RhF6 &control calculation = 'bands' prefix = 'KRb2RhF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8604490330428067 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000001 nat = 10 ntyp = 4 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 242 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.00000000 0.01388889 1.0 0.02777778 0.00000000 0.02777778 1.0 0.04166667 0.00000000 0.04166667 1.0 0.05555556 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