! Pwscf input file created with ciftopw.py ! Compound: NaTaGeO5 &control calculation = 'bands' prefix = 'NaTaGeO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6386624282730189 celldm(2) = 1.0000000000000000 celldm(3) = 1.3176456609007707 celldm(4) = 0.2558930291185968 celldm(5) = 0.2558930291185968 celldm(6) = -0.2588914580349147 nat = 16 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 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 0.01045197 0.01045197 0.00352416 1.0 0.02090394 0.02090394 0.00704831 1.0 0.03135591 0.03135591 0.01057247 1.0 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