! Pwscf input file created with ciftopw.py ! Compound: Ti3O5 &control calculation = 'bands' prefix = 'Ti3O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6184191292021897 celldm(2) = 1.0000000000000002 celldm(3) = 1.9087011843138282 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7290259723228000 nat = 16 ntyp = 2 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 354 0.00000000 0.00000000 0.00000000 1.0 0.00590164 0.00590164 0.00000000 1.0 0.01180327 0.01180327 0.00000000 1.0 0.01770491 0.01770491 0.00000000 1.0 0.02360654 0.02360654 0.00000000 1.0 0.02950818 0.02950818 0.00000000 1.0 0.03540981 0.03540981 0.00000000 1.0 0.04131145 0.04131145 0.00000000 1.0 0.04721309 0.04721309 0.00000000 1.0 0.05311472 0.05311472 0.00000000 1.0 0.05901636 0.05901636 0.00000000 1.0 0.06491799 0.06491799 0.00000000 1.0 0.07081963 0.07081963 0.00000000 1.0 0.07672127 0.07672127 0.00000000 1.0 0.08262290 0.08262290 0.00000000 1.0 0.08852454 0.08852454 0.00000000 1.0 0.09442617 0.09442617 0.00000000 1.0 0.10032781 0.10032781 0.00000000 1.0 0.10622944 0.10622944 0.00000000 1.0 0.11213108 0.11213108 0.00000000 1.0 0.11803272 0.11803272 0.00000000 1.0 0.12393435 0.12393435 0.00000000 1.0 0.12983599 0.12983599 0.00000000 1.0 0.13573762 0.13573762 0.00000000 1.0 0.14163926 0.14163926 0.00000000 1.0 0.14754090 0.14754090 0.00000000 1.0 0.15344253 0.15344253 0.00000000 1.0 0.15934417 0.15934417 0.00000000 1.0 0.16524580 0.16524580 0.00000000 1.0 0.17114744 0.17114744 0.00000000 1.0 0.17704907 0.17704907 0.00000000 1.0 0.18295071 0.18295071 0.00000000 1.0 0.18885235 0.18885235 0.00000000 1.0 0.19475398 0.19475398 0.00000000 1.0 0.20065562 0.20065562 0.00000000 1.0 0.20655725 0.20655725 0.00000000 1.0 0.21245889 0.21245889 0.00000000 1.0 0.21836053 0.21836053 0.00000000 1.0 0.22426216 0.22426216 0.00000000 1.0 0.23016380 0.23016380 0.00000000 1.0 0.23606543 0.23606543 0.00000000 1.0 0.24196707 0.24196707 0.00000000 1.0 0.24786870 0.24786870 0.00000000 1.0 0.25377034 0.25377034 0.00000000 1.0 0.25967198 0.25967198 0.00000000 1.0 0.26557361 0.26557361 0.00000000 1.0 0.27147525 0.27147525 0.00000000 1.0 0.27737688 0.27737688 0.00000000 1.0 0.28327852 0.28327852 0.00000000 1.0 0.28918016 0.28918016 0.00000000 1.0 0.28918016 0.28918016 0.00000000 1.0 0.27311459 0.30089237 0.00000000 1.0 0.25704903 0.31260458 0.00000000 1.0 0.24098346 0.32431680 0.00000000 1.0 0.22491790 0.33602901 0.00000000 1.0 0.20885233 0.34774122 0.00000000 1.0 0.19278677 0.35945344 0.00000000 1.0 0.17672121 0.37116565 0.00000000 1.0 0.16065564 0.38287786 0.00000000 1.0 0.14459008 0.39459008 0.00000000 1.0 0.12852451 0.40630229 0.00000000 1.0 0.11245895 0.41801451 0.00000000 1.0 0.09639339 0.42972672 0.00000000 1.0 0.08032782 0.44143893 0.00000000 1.0 0.06426226 0.45315115 0.00000000 1.0 0.04819669 0.46486336 0.00000000 1.0 0.03213113 0.47657557 0.00000000 1.0 0.01606556 0.48828779 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02941176 1.0 -0.00000000 0.50000000 0.05882353 1.0 -0.00000000 0.50000000 0.08823529 1.0 -0.00000000 0.50000000 0.11764706 1.0 -0.00000000 0.50000000 0.14705882 1.0 -0.00000000 0.50000000 0.17647059 1.0 -0.00000000 0.50000000 0.20588235 1.0 -0.00000000 0.50000000 0.23529412 1.0 -0.00000000 0.50000000 0.26470588 1.0 -0.00000000 0.50000000 0.29411765 1.0 -0.00000000 0.50000000 0.32352941 1.0 -0.00000000 0.50000000 0.35294118 1.0 -0.00000000 0.50000000 0.38235294 1.0 -0.00000000 0.50000000 0.41176471 1.0 -0.00000000 0.50000000 0.44117647 1.0 -0.00000000 0.50000000 0.47058824 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01606556 0.48828779 0.50000000 1.0 0.03213113 0.47657557 0.50000000 1.0 0.04819669 0.46486336 0.50000000 1.0 0.06426226 0.45315115 0.50000000 1.0 0.08032782 0.44143893 0.50000000 1.0 0.09639339 0.42972672 0.50000000 1.0 0.11245895 0.41801451 0.50000000 1.0 0.12852451 0.40630229 0.50000000 1.0 0.14459008 0.39459008 0.50000000 1.0 0.16065564 0.38287786 0.50000000 1.0 0.17672121 0.37116565 0.50000000 1.0 0.19278677 0.35945344 0.50000000 1.0 0.20885233 0.34774122 0.50000000 1.0 0.22491790 0.33602901 0.50000000 1.0 0.24098346 0.32431680 0.50000000 1.0 0.25704903 0.31260458 0.50000000 1.0 0.27311459 0.30089237 0.50000000 1.0 0.28918016 0.28918016 0.50000000 1.0 0.28918016 0.28918016 0.50000000 1.0 0.28327852 0.28327852 0.50000000 1.0 0.27737688 0.27737688 0.50000000 1.0 0.27147525 0.27147525 0.50000000 1.0 0.26557361 0.26557361 0.50000000 1.0 0.25967198 0.25967198 0.50000000 1.0 0.25377034 0.25377034 0.50000000 1.0 0.24786870 0.24786870 0.50000000 1.0 0.24196707 0.24196707 0.50000000 1.0 0.23606543 0.23606543 0.50000000 1.0 0.23016380 0.23016380 0.50000000 1.0 0.22426216 0.22426216 0.50000000 1.0 0.21836053 0.21836053 0.50000000 1.0 0.21245889 0.21245889 0.50000000 1.0 0.20655725 0.20655725 0.50000000 1.0 0.20065562 0.20065562 0.50000000 1.0 0.19475398 0.19475398 0.50000000 1.0 0.18885235 0.18885235 0.50000000 1.0 0.18295071 0.18295071 0.50000000 1.0 0.17704907 0.17704907 0.50000000 1.0 0.17114744 0.17114744 0.50000000 1.0 0.16524580 0.16524580 0.50000000 1.0 0.15934417 0.15934417 0.50000000 1.0 0.15344253 0.15344253 0.50000000 1.0 0.14754090 0.14754090 0.50000000 1.0 0.14163926 0.14163926 0.50000000 1.0 0.13573762 0.13573762 0.50000000 1.0 0.12983599 0.12983599 0.50000000 1.0 0.12393435 0.12393435 0.50000000 1.0 0.11803272 0.11803272 0.50000000 1.0 0.11213108 0.11213108 0.50000000 1.0 0.10622944 0.10622944 0.50000000 1.0 0.10032781 0.10032781 0.50000000 1.0 0.09442617 0.09442617 0.50000000 1.0 0.08852454 0.08852454 0.50000000 1.0 0.08262290 0.08262290 0.50000000 1.0 0.07672127 0.07672127 0.50000000 1.0 0.07081963 0.07081963 0.50000000 1.0 0.06491799 0.06491799 0.50000000 1.0 0.05901636 0.05901636 0.50000000 1.0 0.05311472 0.05311472 0.50000000 1.0 0.04721309 0.04721309 0.50000000 1.0 0.04131145 0.04131145 0.50000000 1.0 0.03540981 0.03540981 0.50000000 1.0 0.02950818 0.02950818 0.50000000 1.0 0.02360654 0.02360654 0.50000000 1.0 0.01770491 0.01770491 0.50000000 1.0 0.01180327 0.01180327 0.50000000 1.0 0.00590164 0.00590164 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.47058824 1.0 -0.00000000 0.00000000 0.44117647 1.0 0.00000000 -0.00000000 0.41176471 1.0 0.00000000 -0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 -0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 -0.00000000 0.23529412 1.0 0.00000000 -0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 -0.00000000 0.14705882 1.0 0.00000000 -0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 -0.00000000 0.05882353 1.0 -0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01470588 0.01470588 0.00000000 1.0 -0.02941176 0.02941176 0.00000000 1.0 -0.04411765 0.04411765 0.00000000 1.0 -0.05882353 0.05882353 0.00000000 1.0 -0.07352941 0.07352941 0.00000000 1.0 -0.08823529 0.08823529 0.00000000 1.0 -0.10294118 0.10294118 0.00000000 1.0 -0.11764706 0.11764706 0.00000000 1.0 -0.13235294 0.13235294 0.00000000 1.0 -0.14705882 0.14705882 0.00000000 1.0 -0.16176471 0.16176471 0.00000000 1.0 -0.17647059 0.17647059 0.00000000 1.0 -0.19117647 0.19117647 0.00000000 1.0 -0.20588235 0.20588235 0.00000000 1.0 -0.22058824 0.22058824 0.00000000 1.0 -0.23529412 0.23529412 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26470588 0.26470588 0.00000000 1.0 -0.27941176 0.27941176 0.00000000 1.0 -0.29411765 0.29411765 0.00000000 1.0 -0.30882353 0.30882353 0.00000000 1.0 -0.32352941 0.32352941 0.00000000 1.0 -0.33823529 0.33823529 0.00000000 1.0 -0.35294118 0.35294118 0.00000000 1.0 -0.36764706 0.36764706 0.00000000 1.0 -0.38235294 0.38235294 0.00000000 1.0 -0.39705882 0.39705882 0.00000000 1.0 -0.41176471 0.41176471 0.00000000 1.0 -0.42647059 0.42647059 0.00000000 1.0 -0.44117647 0.44117647 0.00000000 1.0 -0.45588235 0.45588235 0.00000000 1.0 -0.47058824 0.47058824 0.00000000 1.0 -0.48529412 0.48529412 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49414389 0.50585611 0.00000000 1.0 -0.48828779 0.51171221 0.00000000 1.0 -0.48243168 0.51756832 0.00000000 1.0 -0.47657557 0.52342443 0.00000000 1.0 -0.47071947 0.52928053 0.00000000 1.0 -0.46486336 0.53513664 0.00000000 1.0 -0.45900725 0.54099275 0.00000000 1.0 -0.45315115 0.54684885 0.00000000 1.0 -0.44729504 0.55270496 0.00000000 1.0 -0.44143893 0.55856107 0.00000000 1.0 -0.43558283 0.56441717 0.00000000 1.0 -0.42972672 0.57027328 0.00000000 1.0 -0.42387061 0.57612939 0.00000000 1.0 -0.41801451 0.58198549 0.00000000 1.0 -0.41215840 0.58784160 0.00000000 1.0 -0.40630229 0.59369771 0.00000000 1.0 -0.40044618 0.59955382 0.00000000 1.0 -0.39459008 0.60540992 0.00000000 1.0 -0.38873397 0.61126603 0.00000000 1.0 -0.38287786 0.61712214 0.00000000 1.0 -0.37702176 0.62297824 0.00000000 1.0 -0.37116565 0.62883435 0.00000000 1.0 -0.36530954 0.63469046 0.00000000 1.0 -0.35945344 0.64054656 0.00000000 1.0 -0.35359733 0.64640267 0.00000000 1.0 -0.34774122 0.65225878 0.00000000 1.0 -0.34188512 0.65811488 0.00000000 1.0 -0.33602901 0.66397099 0.00000000 1.0 -0.33017290 0.66982710 0.00000000 1.0 -0.32431680 0.67568320 0.00000000 1.0 -0.31846069 0.68153931 0.00000000 1.0 -0.31260458 0.68739542 0.00000000 1.0 -0.30674848 0.69325152 0.00000000 1.0 -0.30089237 0.69910763 0.00000000 1.0 -0.29503626 0.70496374 0.00000000 1.0 -0.28918016 0.71081984 0.00000000 1.0 -0.28918016 0.71081984 0.00000000 1.0 -0.28918016 0.71081984 0.02941176 1.0 -0.28918016 0.71081984 0.05882353 1.0 -0.28918016 0.71081984 0.08823529 1.0 -0.28918016 0.71081984 0.11764706 1.0 -0.28918016 0.71081984 0.14705882 1.0 -0.28918016 0.71081984 0.17647059 1.0 -0.28918016 0.71081984 0.20588235 1.0 -0.28918016 0.71081984 0.23529412 1.0 -0.28918016 0.71081984 0.26470588 1.0 -0.28918016 0.71081984 0.29411765 1.0 -0.28918016 0.71081984 0.32352941 1.0 -0.28918016 0.71081984 0.35294118 1.0 -0.28918016 0.71081984 0.38235294 1.0 -0.28918016 0.71081984 0.41176471 1.0 -0.28918016 0.71081984 0.44117647 1.0 -0.28918016 0.71081984 0.47058824 1.0 -0.28918016 0.71081984 0.50000000 1.0 -0.28918016 0.71081984 0.50000000 1.0 -0.29503626 0.70496374 0.50000000 1.0 -0.30089237 0.69910763 0.50000000 1.0 -0.30674848 0.69325152 0.50000000 1.0 -0.31260458 0.68739542 0.50000000 1.0 -0.31846069 0.68153931 0.50000000 1.0 -0.32431680 0.67568320 0.50000000 1.0 -0.33017290 0.66982710 0.50000000 1.0 -0.33602901 0.66397099 0.50000000 1.0 -0.34188512 0.65811488 0.50000000 1.0 -0.34774122 0.65225878 0.50000000 1.0 -0.35359733 0.64640267 0.50000000 1.0 -0.35945344 0.64054656 0.50000000 1.0 -0.36530954 0.63469046 0.50000000 1.0 -0.37116565 0.62883435 0.50000000 1.0 -0.37702176 0.62297824 0.50000000 1.0 -0.38287786 0.61712214 0.50000000 1.0 -0.38873397 0.61126603 0.50000000 1.0 -0.39459008 0.60540992 0.50000000 1.0 -0.40044618 0.59955382 0.50000000 1.0 -0.40630229 0.59369771 0.50000000 1.0 -0.41215840 0.58784160 0.50000000 1.0 -0.41801451 0.58198549 0.50000000 1.0 -0.42387061 0.57612939 0.50000000 1.0 -0.42972672 0.57027328 0.50000000 1.0 -0.43558283 0.56441717 0.50000000 1.0 -0.44143893 0.55856107 0.50000000 1.0 -0.44729504 0.55270496 0.50000000 1.0 -0.45315115 0.54684885 0.50000000 1.0 -0.45900725 0.54099275 0.50000000 1.0 -0.46486336 0.53513664 0.50000000 1.0 -0.47071947 0.52928053 0.50000000 1.0 -0.47657557 0.52342443 0.50000000 1.0 -0.48243168 0.51756832 0.50000000 1.0 -0.48828779 0.51171221 0.50000000 1.0 -0.49414389 0.50585611 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47058824 1.0 -0.50000000 0.50000000 0.44117647 1.0 -0.50000000 0.50000000 0.41176471 1.0 -0.50000000 0.50000000 0.38235294 1.0 -0.50000000 0.50000000 0.35294118 1.0 -0.50000000 0.50000000 0.32352941 1.0 -0.50000000 0.50000000 0.29411765 1.0 -0.50000000 0.50000000 0.26470588 1.0 -0.50000000 0.50000000 0.23529412 1.0 -0.50000000 0.50000000 0.20588235 1.0 -0.50000000 0.50000000 0.17647059 1.0 -0.50000000 0.50000000 0.14705882 1.0 -0.50000000 0.50000000 0.11764706 1.0 -0.50000000 0.50000000 0.08823529 1.0 -0.50000000 0.50000000 0.05882353 1.0 -0.50000000 0.50000000 0.02941176 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01470588 0.01470588 0.50000000 1.0 -0.02941176 0.02941176 0.50000000 1.0 -0.04411765 0.04411765 0.50000000 1.0 -0.05882353 0.05882353 0.50000000 1.0 -0.07352941 0.07352941 0.50000000 1.0 -0.08823529 0.08823529 0.50000000 1.0 -0.10294118 0.10294118 0.50000000 1.0 -0.11764706 0.11764706 0.50000000 1.0 -0.13235294 0.13235294 0.50000000 1.0 -0.14705882 0.14705882 0.50000000 1.0 -0.16176471 0.16176471 0.50000000 1.0 -0.17647059 0.17647059 0.50000000 1.0 -0.19117647 0.19117647 0.50000000 1.0 -0.20588235 0.20588235 0.50000000 1.0 -0.22058824 0.22058824 0.50000000 1.0 -0.23529412 0.23529412 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26470588 0.26470588 0.50000000 1.0 -0.27941176 0.27941176 0.50000000 1.0 -0.29411765 0.29411765 0.50000000 1.0 -0.30882353 0.30882353 0.50000000 1.0 -0.32352941 0.32352941 0.50000000 1.0 -0.33823529 0.33823529 0.50000000 1.0 -0.35294118 0.35294118 0.50000000 1.0 -0.36764706 0.36764706 0.50000000 1.0 -0.38235294 0.38235294 0.50000000 1.0 -0.39705882 0.39705882 0.50000000 1.0 -0.41176471 0.41176471 0.50000000 1.0 -0.42647059 0.42647059 0.50000000 1.0 -0.44117647 0.44117647 0.50000000 1.0 -0.45588235 0.45588235 0.50000000 1.0 -0.47058824 0.47058824 0.50000000 1.0 -0.48529412 0.48529412 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0