! Pwscf input file created with ciftopw.py ! Compound: Y2Te3 &control calculation = 'scf' prefix = 'Y2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 27.0921765901593190 celldm(2) = 0.9534324742933398 celldm(3) = 0.5222769510234050 celldm(4) = 0.1825530444001185 celldm(5) = 0.3482249502112185 celldm(6) = 0.8580892268640058 nat = 20 ntyp = 2 ecutwfc = 39.00000000 ecutrho = 258.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 4 0 0 0