! Pwscf input file created with ciftopw.py ! Compound: Ca3(B3Rh4)2 &control calculation = 'bands' prefix = 'Ca3xB3Rh4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5311557525591901 celldm(2) = 0.9133084950046882 celldm(3) = 0.5684653546555631 celldm(4) = 0.1514734607909809 celldm(5) = 0.4301233561474008 celldm(6) = 0.8272010803952380 nat = 17 ntyp = 3 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.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 324 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.01515152 1.0 0.03030303 0.00000000 0.03030303 1.0 0.04545455 0.00000000 0.04545455 1.0 0.06060606 0.00000000 0.06060606 1.0 0.07575758 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