! Pwscf input file created with ciftopw.py ! Compound: Cs2HgI4 &control calculation = 'bands' prefix = 'Cs2HgI4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9870818669400023 celldm(2) = 0.9385342789598108 celldm(3) = 1.3356973995271866 celldm(4) = 0.3493898473284252 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 416.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 166 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02387252 0.51187043 1.0 0.00000000 0.04774503 0.52374086 1.0 0.00000000 0.07161755 0.53561129 1.0 0.00000000 0.09549006 0.54748172 1.0 0.00000000 0.11936258 0.55935215 1.0 0.00000000 0.14323510 0.57122257 1.0 0.00000000 0.16710761 0.58309300 1.0 0.00000000 0.19098013 0.59496343 1.0 0.00000000 0.21485264 0.60683386 1.0 0.00000000 0.23872516 0.61870429 1.0 0.00000000 0.26259768 0.63057472 1.0 0.00000000 0.28647019 0.64244515 1.0 0.00000000 0.31034271 0.65431558 1.0 0.00000000 0.33421523 0.66618601 1.0 0.00000000 0.35808774 0.67805644 1.0 0.00000000 0.38196026 0.68992686 1.0 0.00000000 0.40583277 0.70179729 1.0 0.00000000 0.42970529 0.71366772 1.0 0.00000000 0.42970529 0.71366772 1.0 0.00000000 0.43849213 0.68695926 1.0 0.00000000 0.44727897 0.66025079 1.0 0.00000000 0.45606581 0.63354233 1.0 0.00000000 0.46485264 0.60683386 1.0 0.00000000 0.47363948 0.58012540 1.0 0.00000000 0.48242632 0.55341693 1.0 0.00000000 0.49121316 0.52670847 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50878684 0.47329153 1.0 0.50000000 0.51757368 0.44658307 1.0 0.50000000 0.52636052 0.41987460 1.0 0.50000000 0.53514736 0.39316614 1.0 0.50000000 0.54393419 0.36645767 1.0 0.50000000 0.55272103 0.33974921 1.0 0.50000000 0.56150787 0.31304074 1.0 0.50000000 0.57029471 0.28633228 1.0 0.50000000 0.57029471 0.28633228 1.0 0.50000000 0.56150787 0.25054074 1.0 0.50000000 0.55272103 0.21474921 1.0 0.50000000 0.54393419 0.17895767 1.0 0.50000000 0.53514736 0.14316614 1.0 0.50000000 0.52636052 0.10737460 1.0 0.50000000 0.51757368 0.07158307 1.0 0.50000000 0.50878684 0.03579153 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47368421 0.50000000 0.00000000 1.0 0.44736842 0.50000000 0.00000000 1.0 0.42105263 0.50000000 0.00000000 1.0 0.39473684 0.50000000 0.00000000 1.0 0.36842105 0.50000000 0.00000000 1.0 0.34210526 0.50000000 0.00000000 1.0 0.31578947 0.50000000 0.00000000 1.0 0.28947368 0.50000000 0.00000000 1.0 0.26315789 0.50000000 0.00000000 1.0 0.23684211 0.50000000 0.00000000 1.0 0.21052632 0.50000000 0.00000000 1.0 0.18421053 0.50000000 0.00000000 1.0 0.15789474 0.50000000 0.00000000 1.0 0.13157895 0.50000000 0.00000000 1.0 0.10526316 0.50000000 0.00000000 1.0 0.07894737 0.50000000 0.00000000 1.0 0.05263158 0.50000000 0.00000000 1.0 0.02631579 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50878684 0.03579153 1.0 0.00000000 0.51757368 0.07158307 1.0 0.00000000 0.52636052 0.10737460 1.0 0.00000000 0.53514736 0.14316614 1.0 0.00000000 0.54393419 0.17895767 1.0 0.00000000 0.55272103 0.21474921 1.0 0.00000000 0.56150787 0.25054074 1.0 0.00000000 0.57029471 0.28633228 1.0 0.50000000 0.42970529 0.71366772 1.0 0.50000000 0.40583277 0.70179729 1.0 0.50000000 0.38196026 0.68992686 1.0 0.50000000 0.35808774 0.67805644 1.0 0.50000000 0.33421523 0.66618601 1.0 0.50000000 0.31034271 0.65431558 1.0 0.50000000 0.28647019 0.64244515 1.0 0.50000000 0.26259768 0.63057472 1.0 0.50000000 0.23872516 0.61870429 1.0 0.50000000 0.21485264 0.60683386 1.0 0.50000000 0.19098013 0.59496343 1.0 0.50000000 0.16710761 0.58309300 1.0 0.50000000 0.14323510 0.57122257 1.0 0.50000000 0.11936258 0.55935215 1.0 0.50000000 0.09549006 0.54748172 1.0 0.50000000 0.07161755 0.53561129 1.0 0.50000000 0.04774503 0.52374086 1.0 0.50000000 0.02387252 0.51187043 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 0.00000000 0.23333333 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13333333 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.06666667 1.0 0.50000000 0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02631579 0.00000000 0.50000000 1.0 0.05263158 0.00000000 0.50000000 1.0 0.07894737 0.00000000 0.50000000 1.0 0.10526316 0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.15789474 0.00000000 0.50000000 1.0 0.18421053 0.00000000 0.50000000 1.0 0.21052632 0.00000000 0.50000000 1.0 0.23684211 0.00000000 0.50000000 1.0 0.26315789 0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.31578947 0.00000000 0.50000000 1.0 0.34210526 0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.39473684 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.47368421 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0