! Pwscf input file created with ciftopw.py ! Compound: TeAuBr8 &control calculation = 'bands' prefix = 'TeAuBr8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9968654487039998 celldm(2) = 1.1330645161290323 celldm(3) = 1.2549143145161292 celldm(4) = 0.0613969505807155 celldm(5) = 0.2866917636286283 celldm(6) = 0.1242942249468401 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 424.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 163 0.50000000 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.38095238 0.00000000 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