! Pwscf input file created with ciftopw.py ! Compound: Mg3TeO6 &control calculation = 'bands' prefix = 'Mg3TeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3717409361241550 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0117222258360266 celldm(5) = -0.0117222258360266 celldm(6) = -0.0117222258360266 nat = 20 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 0.01098237 -0.01123985 0.01098237 1.0 0.02196475 -0.02247970 0.02196475 1.0 0.03294712 -0.03371955 0.03294712 1.0 0.04392949 -0.04495940 0.04392949 1.0 0.05491187 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