! Pwscf input file created with ciftopw.py ! Compound: Cs2MnSnTe4 &control calculation = 'scf' prefix = 'Cs2MnSnTe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 28.3644512290436097 celldm(2) = 0.8943274631070001 celldm(3) = 0.5507910215730144 celldm(4) = 0.1047452005545809 celldm(5) = 0.4571145120884025 celldm(6) = 0.8366347470886722 nat = 16 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Sn 118.7100 Sn.rel-pbe-dn-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 automatic 4 4 4 0 0 0