! Pwscf input file created with ciftopw.py ! Compound: Li6TeO6 &control calculation = 'bands' prefix = 'Li6TeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6907167193069288 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1926012916780196 celldm(5) = -0.1926012916780196 celldm(6) = -0.1926012916780198 nat = 13 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 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 0.00873441 -0.01209892 0.00873441 1.0 0.01746882 -0.02419785 0.01746882 1.0 0.02620323 -0.03629677 0.02620323 1.0 0.03493763 -0.04839570 0.03493763 1.0 0.04367204 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