! Pwscf input file created with ciftopw.py ! Compound: Li4GeO4 &control calculation = 'bands' prefix = 'Li4GeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1054941472624069 celldm(2) = 1.0000000000000002 celldm(3) = 1.1313491519409937 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0528730487327250 nat = 18 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.01158271 0.01158271 0.00000000 1.0 0.02316542 0.02316542 0.00000000 1.0 0.03474813 0.03474813 0.00000000 1.0 0.04633084 0.04633084 0.00000000 1.0 0.05791354 0.05791354 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