! Pwscf input file created with ciftopw.py ! Compound: Y2Se3 &control calculation = 'scf' prefix = 'Y2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.3345961601834375 celldm(2) = 0.9531774372786721 celldm(3) = 0.5221331029555656 celldm(4) = 0.1820127436801667 celldm(5) = 0.3486426623824445 celldm(6) = 0.8581425586434904 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 Se 78.9600 Se.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