! Pwscf input file created with ciftopw.py ! Compound: Cs2Te5 &control calculation = 'bands' prefix = 'Cs2Te5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6025839309266345 celldm(2) = 1.0000000000000002 celldm(3) = 1.3122212903620032 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2643597421864064 nat = 14 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.01464656 0.01464656 0.00000000 1.0 0.02929312 0.02929312 0.00000000 1.0 0.04393967 0.04393967 0.00000000 1.0 0.05858623 0.05858623 0.00000000 1.0 0.07323279 0.07323279 0.00000000 1.0 0.08787935 0.08787935 0.00000000 1.0 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