! Pwscf input file created with ciftopw.py ! Compound: MnGeRh &control calculation = 'bands' prefix = 'MnGeRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0879826910790396 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6129693858203653 celldm(5) = -0.5439315342041835 celldm(6) = 0.1569009200245490 nat = 18 ntyp = 3 ecutwfc = 80.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 -0.01042610 0.01042610 0.01042610 1.0 -0.02085220 0.02085220 0.02085220 1.0 -0.03127830 0.03127830 0.03127830 1.0 -0.04170440 0.04170440 0.04170440 1.0 -0.05213050 0.05213050 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