! Pwscf input file created with ciftopw.py ! Compound: CaTi2O4 &control calculation = 'bands' prefix = 'CaTi2O4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6565286951054663 celldm(2) = 1.0000000000000002 celldm(3) = 1.9522446483092137 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8116881225076060 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 0.00492832 0.00492832 0.00000000 1.0 0.00985663 0.00985663 0.00000000 1.0 0.01478495 0.01478495 0.00000000 1.0 0.01971326 0.01971326 0.00000000 1.0 0.02464158 0.02464158 0.00000000 1.0 0.02956990 0.02956990 0.00000000 1.0 0.03449821 0.03449821 0.00000000 1.0 0.03942653 0.03942653 0.00000000 1.0 0.04435484 0.04435484 0.00000000 1.0 0.04928316 0.04928316 0.00000000 1.0 0.05421148 0.05421148 0.00000000 1.0 0.05913979 0.05913979 0.00000000 1.0 0.06406811 0.06406811 0.00000000 1.0 0.06899642 0.06899642 0.00000000 1.0 0.07392474 0.07392474 0.00000000 1.0 0.07885305 0.07885305 0.00000000 1.0 0.08378137 0.08378137 0.00000000 1.0 0.08870969 0.08870969 0.00000000 1.0 0.09363800 0.09363800 0.00000000 1.0 0.09856632 0.09856632 0.00000000 1.0 0.10349463 0.10349463 0.00000000 1.0 0.10842295 0.10842295 0.00000000 1.0 0.11335127 0.11335127 0.00000000 1.0 0.11827958 0.11827958 0.00000000 1.0 0.12320790 0.12320790 0.00000000 1.0 0.12813621 0.12813621 0.00000000 1.0 0.13306453 0.13306453 0.00000000 1.0 0.13799285 0.13799285 0.00000000 1.0 0.14292116 0.14292116 0.00000000 1.0 0.14784948 0.14784948 0.00000000 1.0 0.15277779 0.15277779 0.00000000 1.0 0.15770611 0.15770611 0.00000000 1.0 0.16263443 0.16263443 0.00000000 1.0 0.16756274 0.16756274 0.00000000 1.0 0.17249106 0.17249106 0.00000000 1.0 0.17741937 0.17741937 0.00000000 1.0 0.18234769 0.18234769 0.00000000 1.0 0.18727601 0.18727601 0.00000000 1.0 0.19220432 0.19220432 0.00000000 1.0 0.19713264 0.19713264 0.00000000 1.0 0.20206095 0.20206095 0.00000000 1.0 0.20698927 0.20698927 0.00000000 1.0 0.21191758 0.21191758 0.00000000 1.0 0.21684590 0.21684590 0.00000000 1.0 0.22177422 0.22177422 0.00000000 1.0 0.22670253 0.22670253 0.00000000 1.0 0.23163085 0.23163085 0.00000000 1.0 0.23655916 0.23655916 0.00000000 1.0 0.24148748 0.24148748 0.00000000 1.0 0.24641580 0.24641580 0.00000000 1.0 0.25134411 0.25134411 0.00000000 1.0 0.25627243 0.25627243 0.00000000 1.0 0.26120074 0.26120074 0.00000000 1.0 0.26612906 0.26612906 0.00000000 1.0 0.27105738 0.27105738 0.00000000 1.0 0.27598569 0.27598569 0.00000000 1.0 0.27598569 0.27598569 0.00000000 1.0 0.25975124 0.28916300 0.00000000 1.0 0.24351679 0.30234032 0.00000000 1.0 0.22728233 0.31551763 0.00000000 1.0 0.21104788 0.32869494 0.00000000 1.0 0.19481343 0.34187225 0.00000000 1.0 0.17857898 0.35504957 0.00000000 1.0 0.16234452 0.36822688 0.00000000 1.0 0.14611007 0.38140419 0.00000000 1.0 0.12987562 0.39458150 0.00000000 1.0 0.11364117 0.40775881 0.00000000 1.0 0.09740671 0.42093613 0.00000000 1.0 0.08117226 0.43411344 0.00000000 1.0 0.06493781 0.44729075 0.00000000 1.0 0.04870336 0.46046806 0.00000000 1.0 0.03246890 0.47364538 0.00000000 1.0 0.01623445 0.48682269 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.09375000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.21875000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28125000 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.34375000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40625000 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.46875000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01623445 0.48682269 0.50000000 1.0 0.03246890 0.47364538 0.50000000 1.0 0.04870336 0.46046806 0.50000000 1.0 0.06493781 0.44729075 0.50000000 1.0 0.08117226 0.43411344 0.50000000 1.0 0.09740671 0.42093613 0.50000000 1.0 0.11364117 0.40775881 0.50000000 1.0 0.12987562 0.39458150 0.50000000 1.0 0.14611007 0.38140419 0.50000000 1.0 0.16234452 0.36822688 0.50000000 1.0 0.17857898 0.35504957 0.50000000 1.0 0.19481343 0.34187225 0.50000000 1.0 0.21104788 0.32869494 0.50000000 1.0 0.22728233 0.31551763 0.50000000 1.0 0.24351679 0.30234032 0.50000000 1.0 0.25975124 0.28916300 0.50000000 1.0 0.27598569 0.27598569 0.50000000 1.0 0.27598569 0.27598569 0.50000000 1.0 0.27105738 0.27105738 0.50000000 1.0 0.26612906 0.26612906 0.50000000 1.0 0.26120074 0.26120074 0.50000000 1.0 0.25627243 0.25627243 0.50000000 1.0 0.25134411 0.25134411 0.50000000 1.0 0.24641580 0.24641580 0.50000000 1.0 0.24148748 0.24148748 0.50000000 1.0 0.23655916 0.23655916 0.50000000 1.0 0.23163085 0.23163085 0.50000000 1.0 0.22670253 0.22670253 0.50000000 1.0 0.22177422 0.22177422 0.50000000 1.0 0.21684590 0.21684590 0.50000000 1.0 0.21191758 0.21191758 0.50000000 1.0 0.20698927 0.20698927 0.50000000 1.0 0.20206095 0.20206095 0.50000000 1.0 0.19713264 0.19713264 0.50000000 1.0 0.19220432 0.19220432 0.50000000 1.0 0.18727601 0.18727601 0.50000000 1.0 0.18234769 0.18234769 0.50000000 1.0 0.17741937 0.17741937 0.50000000 1.0 0.17249106 0.17249106 0.50000000 1.0 0.16756274 0.16756274 0.50000000 1.0 0.16263443 0.16263443 0.50000000 1.0 0.15770611 0.15770611 0.50000000 1.0 0.15277779 0.15277779 0.50000000 1.0 0.14784948 0.14784948 0.50000000 1.0 0.14292116 0.14292116 0.50000000 1.0 0.13799285 0.13799285 0.50000000 1.0 0.13306453 0.13306453 0.50000000 1.0 0.12813621 0.12813621 0.50000000 1.0 0.12320790 0.12320790 0.50000000 1.0 0.11827958 0.11827958 0.50000000 1.0 0.11335127 0.11335127 0.50000000 1.0 0.10842295 0.10842295 0.50000000 1.0 0.10349463 0.10349463 0.50000000 1.0 0.09856632 0.09856632 0.50000000 1.0 0.09363800 0.09363800 0.50000000 1.0 0.08870969 0.08870969 0.50000000 1.0 0.08378137 0.08378137 0.50000000 1.0 0.07885305 0.07885305 0.50000000 1.0 0.07392474 0.07392474 0.50000000 1.0 0.06899642 0.06899642 0.50000000 1.0 0.06406811 0.06406811 0.50000000 1.0 0.05913979 0.05913979 0.50000000 1.0 0.05421148 0.05421148 0.50000000 1.0 0.04928316 0.04928316 0.50000000 1.0 0.04435484 0.04435484 0.50000000 1.0 0.03942653 0.03942653 0.50000000 1.0 0.03449821 0.03449821 0.50000000 1.0 0.02956990 0.02956990 0.50000000 1.0 0.02464158 0.02464158 0.50000000 1.0 0.01971326 0.01971326 0.50000000 1.0 0.01478495 0.01478495 0.50000000 1.0 0.00985663 0.00985663 0.50000000 1.0 0.00492832 0.00492832 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46875000 1.0 -0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.15625000 1.0 -0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 -0.00000000 0.06250000 1.0 -0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01515152 0.01515152 0.00000000 1.0 -0.03030303 0.03030303 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06060606 0.06060606 0.00000000 1.0 -0.07575758 0.07575758 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.10606061 0.10606061 0.00000000 1.0 -0.12121212 0.12121212 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15151515 0.15151515 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.19696970 0.19696970 0.00000000 1.0 -0.21212121 0.21212121 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.24242424 0.24242424 0.00000000 1.0 -0.25757576 0.25757576 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.28787879 0.28787879 0.00000000 1.0 -0.30303030 0.30303030 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.34848485 0.34848485 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.37878788 0.37878788 0.00000000 1.0 -0.39393939 0.39393939 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.42424242 0.42424242 0.00000000 1.0 -0.43939394 0.43939394 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.46969697 0.46969697 0.00000000 1.0 -0.48484848 0.48484848 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49502190 0.50497810 0.00000000 1.0 -0.49004381 0.50995619 0.00000000 1.0 -0.48506571 0.51493429 0.00000000 1.0 -0.48008762 0.51991238 0.00000000 1.0 -0.47510952 0.52489048 0.00000000 1.0 -0.47013143 0.52986857 0.00000000 1.0 -0.46515333 0.53484667 0.00000000 1.0 -0.46017523 0.53982477 0.00000000 1.0 -0.45519714 0.54480286 0.00000000 1.0 -0.45021904 0.54978096 0.00000000 1.0 -0.44524095 0.55475905 0.00000000 1.0 -0.44026285 0.55973715 0.00000000 1.0 -0.43528476 0.56471524 0.00000000 1.0 -0.43030666 0.56969334 0.00000000 1.0 -0.42532856 0.57467144 0.00000000 1.0 -0.42035047 0.57964953 0.00000000 1.0 -0.41537237 0.58462763 0.00000000 1.0 -0.41039428 0.58960572 0.00000000 1.0 -0.40541618 0.59458382 0.00000000 1.0 -0.40043809 0.59956191 0.00000000 1.0 -0.39545999 0.60454001 0.00000000 1.0 -0.39048189 0.60951811 0.00000000 1.0 -0.38550380 0.61449620 0.00000000 1.0 -0.38052570 0.61947430 0.00000000 1.0 -0.37554761 0.62445239 0.00000000 1.0 -0.37056951 0.62943049 0.00000000 1.0 -0.36559142 0.63440858 0.00000000 1.0 -0.36061332 0.63938668 0.00000000 1.0 -0.35563522 0.64436478 0.00000000 1.0 -0.35065713 0.64934287 0.00000000 1.0 -0.34567903 0.65432097 0.00000000 1.0 -0.34070094 0.65929906 0.00000000 1.0 -0.33572284 0.66427716 0.00000000 1.0 -0.33074474 0.66925526 0.00000000 1.0 -0.32576665 0.67423335 0.00000000 1.0 -0.32078855 0.67921145 0.00000000 1.0 -0.31581046 0.68418954 0.00000000 1.0 -0.31083236 0.68916764 0.00000000 1.0 -0.30585427 0.69414573 0.00000000 1.0 -0.30087617 0.69912383 0.00000000 1.0 -0.29589807 0.70410193 0.00000000 1.0 -0.29091998 0.70908002 0.00000000 1.0 -0.28594188 0.71405812 0.00000000 1.0 -0.28096379 0.71903621 0.00000000 1.0 -0.27598569 0.72401431 0.00000000 1.0 -0.27598569 0.72401431 0.00000000 1.0 -0.27598569 0.72401431 0.03125000 1.0 -0.27598569 0.72401431 0.06250000 1.0 -0.27598569 0.72401431 0.09375000 1.0 -0.27598569 0.72401431 0.12500000 1.0 -0.27598569 0.72401431 0.15625000 1.0 -0.27598569 0.72401431 0.18750000 1.0 -0.27598569 0.72401431 0.21875000 1.0 -0.27598569 0.72401431 0.25000000 1.0 -0.27598569 0.72401431 0.28125000 1.0 -0.27598569 0.72401431 0.31250000 1.0 -0.27598569 0.72401431 0.34375000 1.0 -0.27598569 0.72401431 0.37500000 1.0 -0.27598569 0.72401431 0.40625000 1.0 -0.27598569 0.72401431 0.43750000 1.0 -0.27598569 0.72401431 0.46875000 1.0 -0.27598569 0.72401431 0.50000000 1.0 -0.27598569 0.72401431 0.50000000 1.0 -0.28096379 0.71903621 0.50000000 1.0 -0.28594188 0.71405812 0.50000000 1.0 -0.29091998 0.70908002 0.50000000 1.0 -0.29589807 0.70410193 0.50000000 1.0 -0.30087617 0.69912383 0.50000000 1.0 -0.30585427 0.69414573 0.50000000 1.0 -0.31083236 0.68916764 0.50000000 1.0 -0.31581046 0.68418954 0.50000000 1.0 -0.32078855 0.67921145 0.50000000 1.0 -0.32576665 0.67423335 0.50000000 1.0 -0.33074474 0.66925526 0.50000000 1.0 -0.33572284 0.66427716 0.50000000 1.0 -0.34070094 0.65929906 0.50000000 1.0 -0.34567903 0.65432097 0.50000000 1.0 -0.35065713 0.64934287 0.50000000 1.0 -0.35563522 0.64436478 0.50000000 1.0 -0.36061332 0.63938668 0.50000000 1.0 -0.36559142 0.63440858 0.50000000 1.0 -0.37056951 0.62943049 0.50000000 1.0 -0.37554761 0.62445239 0.50000000 1.0 -0.38052570 0.61947430 0.50000000 1.0 -0.38550380 0.61449620 0.50000000 1.0 -0.39048189 0.60951811 0.50000000 1.0 -0.39545999 0.60454001 0.50000000 1.0 -0.40043809 0.59956191 0.50000000 1.0 -0.40541618 0.59458382 0.50000000 1.0 -0.41039428 0.58960572 0.50000000 1.0 -0.41537237 0.58462763 0.50000000 1.0 -0.42035047 0.57964953 0.50000000 1.0 -0.42532856 0.57467144 0.50000000 1.0 -0.43030666 0.56969334 0.50000000 1.0 -0.43528476 0.56471524 0.50000000 1.0 -0.44026285 0.55973715 0.50000000 1.0 -0.44524095 0.55475905 0.50000000 1.0 -0.45021904 0.54978096 0.50000000 1.0 -0.45519714 0.54480286 0.50000000 1.0 -0.46017523 0.53982477 0.50000000 1.0 -0.46515333 0.53484667 0.50000000 1.0 -0.47013143 0.52986857 0.50000000 1.0 -0.47510952 0.52489048 0.50000000 1.0 -0.48008762 0.51991238 0.50000000 1.0 -0.48506571 0.51493429 0.50000000 1.0 -0.49004381 0.50995619 0.50000000 1.0 -0.49502190 0.50497810 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46875000 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.40625000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.34375000 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.28125000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21875000 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.15625000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.09375000 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.03125000 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01515152 0.01515152 0.50000000 1.0 -0.03030303 0.03030303 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06060606 0.06060606 0.50000000 1.0 -0.07575758 0.07575758 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.10606061 0.10606061 0.50000000 1.0 -0.12121212 0.12121212 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15151515 0.15151515 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.19696970 0.19696970 0.50000000 1.0 -0.21212121 0.21212121 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.24242424 0.24242424 0.50000000 1.0 -0.25757576 0.25757576 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.28787879 0.28787879 0.50000000 1.0 -0.30303030 0.30303030 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.34848485 0.34848485 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.37878788 0.37878788 0.50000000 1.0 -0.39393939 0.39393939 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.42424242 0.42424242 0.50000000 1.0 -0.43939394 0.43939394 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.46969697 0.46969697 0.50000000 1.0 -0.48484848 0.48484848 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0