! Pwscf input file created with ciftopw.py ! Compound: Cs2Cd3Te4 &control calculation = 'bands' prefix = 'Cs2Cd3Te4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.0560628363377411 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8026953943197698 celldm(5) = -0.2486696959310662 celldm(6) = 0.0513650902508363 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 215 0.00000000 0.00000000 0.00000000 1.0 -0.01060415 0.01060415 0.01060415 1.0 -0.02120831 0.02120831 0.02120831 1.0 -0.03181246 0.03181246 0.03181246 1.0 -0.04241661 0.04241661 0.04241661 1.0 -0.05302077 0.05302077 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