! Pwscf input file created with ciftopw.py ! Compound: Y2Co3Ge5 &control calculation = 'scf' prefix = 'Y2Co3Ge5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2613860213693897 celldm(2) = 1.0000000000000000 celldm(3) = 0.7066636152261681 celldm(4) = 0.3334562363560376 celldm(5) = 0.3334562363560376 celldm(6) = -0.0656321906490086 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 3 3 4 0 0 0