! Pwscf input file created with ciftopw.py ! Compound: Al2Ge2O7 &control calculation = 'bands' prefix = 'Al2Ge2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9452611397557202 celldm(2) = 1.0000000000000000 celldm(3) = 1.8435032813757095 celldm(4) = 0.2386241173118944 celldm(5) = 0.2386241173118944 celldm(6) = -0.0817562887052225 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 285 0.00000000 0.00000000 0.00000000 1.0 0.01100503 0.01100503 0.00484116 1.0 0.02201006 0.02201006 0.00968232 1.0 0.03301509 0.03301509 0.01452348 1.0 0.04402013 0.04402013 0.01936464 1.0 0.05502516 0.05502516 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