! Pwscf input file created with ciftopw.py ! Compound: CdGe2O5 &control calculation = 'scf' prefix = 'CdGe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0760189733479990 celldm(2) = 1.0363840960240063 celldm(3) = 1.2953863465866469 celldm(4) = -0.2657243798323760 celldm(5) = -0.2056918110475055 celldm(6) = -0.2920378735843325 nat = 16 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 4 0 0 0