! Pwscf input file created with ciftopw.py ! Compound: CaGe2Pt &control calculation = 'bands' prefix = 'CaGe2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.7757696675463350 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8900027430170910 celldm(5) = -0.5584139170183480 celldm(6) = 0.4484166600354392 nat = 16 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 433.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 -0.00689707 0.00689707 0.00689707 1.0 -0.01379414 0.01379414 0.01379414 1.0 -0.02069121 0.02069121 0.02069121 1.0 -0.02758828 0.02758828 0.02758828 1.0 -0.03448536 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