! Pwscf input file created with ciftopw.py ! Compound: Rb2Te5 &control calculation = 'scf' prefix = 'Rb2Te5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9691194768348943 celldm(2) = 1.0000000000000000 celldm(3) = 0.7778532107745985 celldm(4) = 0.3531978099278853 celldm(5) = 0.3531978099278853 celldm(6) = 0.2382715691196532 nat = 7 ntyp = 2 ecutwfc = 35.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 5 0 0 0