! Pwscf input file created with ciftopw.py ! Compound: TeI &control calculation = 'scf' prefix = 'TeI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.0623671939704558 celldm(2) = 1.0000000000000000 celldm(3) = 1.5053956559423043 celldm(4) = 0.5952924542780700 celldm(5) = 0.5952924542780700 celldm(6) = 0.8623585397048981 nat = 8 ntyp = 2 ecutwfc = 37.00000000 ecutrho = 155.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 7 7 3 0 0 0