! Pwscf input file created with ciftopw.py ! Compound: K2ZnTe2 &control calculation = 'bands' prefix = 'K2ZnTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3067732302019444 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6783605497917288 celldm(5) = -0.6418753508093424 celldm(6) = 0.3202359006010712 nat = 10 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 253 0.00000000 0.00000000 0.00000000 1.0 -0.01072089 0.01072089 0.01072089 1.0 -0.02144177 0.02144177 0.02144177 1.0 -0.03216266 0.03216266 0.03216266 1.0 -0.04288354 0.04288354 0.04288354 1.0 -0.05360443 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