! Pwscf input file created with ciftopw.py ! Compound: NaGa(SiO3)2 &control calculation = 'bands' prefix = 'NaGaxSiO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1944552894689924 celldm(2) = 1.0000000000000000 celldm(3) = 0.8160819624199177 celldm(4) = 0.2240014103341215 celldm(5) = 0.2240014103341215 celldm(6) = 0.0940118583851292 nat = 20 ntyp = 4 ecutwfc = 67.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 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