! Pwscf input file created with ciftopw.py ! Compound: Ti2O3 &control calculation = 'bands' prefix = 'Ti2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2665598654888974 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5508787832253169 celldm(5) = 0.5508787832253169 celldm(6) = 0.5508787832253169 nat = 10 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 273 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 0.00000000 0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 0.00000000 0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 0.00000000 0.00000000 1.0 0.21052632 0.00000000 0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 0.00000000 1.0 0.34210526 0.00000000 0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40789474 0.00000000 0.00000000 1.0 0.42105263 0.00000000 0.00000000 1.0 0.43421053 0.00000000 0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00792987 -0.00792987 1.0 0.50000000 0.01585974 -0.01585974 1.0 0.50000000 0.02378961 -0.02378961 1.0 0.50000000 0.03171948 -0.03171948 1.0 0.50000000 0.03964936 -0.03964936 1.0 0.50000000 0.04757923 -0.04757923 1.0 0.50000000 0.05550910 -0.05550910 1.0 0.50000000 0.06343897 -0.06343897 1.0 0.50000000 0.07136884 -0.07136884 1.0 0.50000000 0.07929871 -0.07929871 1.0 0.50000000 0.08722858 -0.08722858 1.0 0.50000000 0.09515845 -0.09515845 1.0 0.50000000 0.10308832 -0.10308832 1.0 0.50000000 0.11101820 -0.11101820 1.0 0.50000000 0.11894807 -0.11894807 1.0 0.50000000 0.12687794 -0.12687794 1.0 0.50000000 0.13480781 -0.13480781 1.0 0.50000000 0.14273768 -0.14273768 1.0 0.50000000 0.15066755 -0.15066755 1.0 0.50000000 0.15859742 -0.15859742 1.0 0.50000000 0.16652729 -0.16652729 1.0 0.50000000 0.17445717 -0.17445717 1.0 0.50000000 0.18238704 -0.18238704 1.0 0.50000000 0.19031691 -0.19031691 1.0 0.50000000 0.19824678 -0.19824678 1.0 0.50000000 0.20617665 -0.20617665 1.0 0.50000000 0.21410652 -0.21410652 1.0 0.50000000 0.22203639 -0.22203639 1.0 0.50000000 0.22996626 -0.22996626 1.0 0.50000000 0.23789613 -0.23789613 1.0 0.76210387 0.50000000 0.23789613 1.0 0.75391312 0.50000000 0.24608688 1.0 0.74572237 0.50000000 0.25427763 1.0 0.73753163 0.50000000 0.26246837 1.0 0.72934088 0.50000000 0.27065912 1.0 0.72115014 0.50000000 0.27884986 1.0 0.71295939 0.50000000 0.28704061 1.0 0.70476865 0.50000000 0.29523135 1.0 0.69657790 0.50000000 0.30342210 1.0 0.68838715 0.50000000 0.31161285 1.0 0.68019641 0.50000000 0.31980359 1.0 0.67200566 0.50000000 0.32799434 1.0 0.66381492 0.50000000 0.33618508 1.0 0.65562417 0.50000000 0.34437583 1.0 0.64743342 0.50000000 0.35256658 1.0 0.63924268 0.50000000 0.36075732 1.0 0.63105193 0.50000000 0.36894807 1.0 0.62286119 0.50000000 0.37713881 1.0 0.61467044 0.50000000 0.38532956 1.0 0.60647970 0.50000000 0.39352030 1.0 0.59828895 0.50000000 0.40171105 1.0 0.59009820 0.50000000 0.40990180 1.0 0.58190746 0.50000000 0.41809254 1.0 0.57371671 0.50000000 0.42628329 1.0 0.56552597 0.50000000 0.43447403 1.0 0.55733522 0.50000000 0.44266478 1.0 0.54914447 0.50000000 0.45085553 1.0 0.54095373 0.50000000 0.45904627 1.0 0.53276298 0.50000000 0.46723702 1.0 0.52457224 0.50000000 0.47542776 1.0 0.51638149 0.50000000 0.48361851 1.0 0.50819075 0.50000000 0.49180925 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00802061 0.00000000 -0.00802061 1.0 0.01604122 0.00000000 -0.01604122 1.0 0.02406183 0.00000000 -0.02406183 1.0 0.03208244 0.00000000 -0.03208244 1.0 0.04010305 0.00000000 -0.04010305 1.0 0.04812366 0.00000000 -0.04812366 1.0 0.05614427 0.00000000 -0.05614427 1.0 0.06416488 0.00000000 -0.06416488 1.0 0.07218549 0.00000000 -0.07218549 1.0 0.08020610 0.00000000 -0.08020610 1.0 0.08822671 0.00000000 -0.08822671 1.0 0.09624732 0.00000000 -0.09624732 1.0 0.10426793 0.00000000 -0.10426793 1.0 0.11228854 0.00000000 -0.11228854 1.0 0.12030915 0.00000000 -0.12030915 1.0 0.12832976 0.00000000 -0.12832976 1.0 0.13635037 0.00000000 -0.13635037 1.0 0.14437098 0.00000000 -0.14437098 1.0 0.15239159 0.00000000 -0.15239159 1.0 0.16041220 0.00000000 -0.16041220 1.0 0.16843281 0.00000000 -0.16843281 1.0 0.17645342 0.00000000 -0.17645342 1.0 0.18447403 0.00000000 -0.18447403 1.0 0.19249464 0.00000000 -0.19249464 1.0 0.20051525 0.00000000 -0.20051525 1.0 0.20853586 0.00000000 -0.20853586 1.0 0.21655647 0.00000000 -0.21655647 1.0 0.22457708 0.00000000 -0.22457708 1.0 0.23259769 0.00000000 -0.23259769 1.0 0.24061830 0.00000000 -0.24061830 1.0 0.24863891 0.00000000 -0.24863891 1.0 0.25665952 0.00000000 -0.25665952 1.0 0.26468014 0.00000000 -0.26468014 1.0 0.27270075 0.00000000 -0.27270075 1.0 0.28072136 0.00000000 -0.28072136 1.0 0.28874197 0.00000000 -0.28874197 1.0 0.29676258 0.00000000 -0.29676258 1.0 0.30478319 0.00000000 -0.30478319 1.0 0.31280380 0.00000000 -0.31280380 1.0 0.32082441 0.00000000 -0.32082441 1.0 0.32884502 0.00000000 -0.32884502 1.0 0.33686563 0.00000000 -0.33686563 1.0 0.34488624 0.00000000 -0.34488624 1.0 0.35290685 0.00000000 -0.35290685 1.0 0.36092746 0.00000000 -0.36092746 1.0 0.36894807 0.00000000 -0.36894807 1.0 0.63105193 0.36894807 0.00000000 1.0 0.62286119 0.37713881 0.00000000 1.0 0.61467044 0.38532956 0.00000000 1.0 0.60647970 0.39352030 0.00000000 1.0 0.59828895 0.40171105 0.00000000 1.0 0.59009820 0.40990180 0.00000000 1.0 0.58190746 0.41809254 0.00000000 1.0 0.57371671 0.42628329 0.00000000 1.0 0.56552597 0.43447403 0.00000000 1.0 0.55733522 0.44266478 0.00000000 1.0 0.54914447 0.45085553 0.00000000 1.0 0.54095373 0.45904627 0.00000000 1.0 0.53276298 0.46723702 0.00000000 1.0 0.52457224 0.47542776 0.00000000 1.0 0.51638149 0.48361851 0.00000000 1.0 0.50819075 0.49180925 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50936085 0.50936085 0.01699258 1.0 0.51872170 0.51872170 0.03398516 1.0 0.52808256 0.52808256 0.05097774 1.0 0.53744341 0.53744341 0.06797032 1.0 0.54680426 0.54680426 0.08496291 1.0 0.55616511 0.55616511 0.10195549 1.0 0.56552597 0.56552597 0.11894807 1.0 0.57488682 0.57488682 0.13594065 1.0 0.58424767 0.58424767 0.15293323 1.0 0.59360852 0.59360852 0.16992581 1.0 0.60296938 0.60296938 0.18691839 1.0 0.61233023 0.61233023 0.20391097 1.0 0.62169108 0.62169108 0.22090355 1.0 0.63105193 0.63105193 0.23789613 1.0 0.63105193 0.63105193 0.23789613 1.0 0.62637151 0.62637151 0.24725699 1.0 0.62169108 0.62169108 0.25661784 1.0 0.61701065 0.61701065 0.26597869 1.0 0.61233023 0.61233023 0.27533954 1.0 0.60764980 0.60764980 0.28470040 1.0 0.60296938 0.60296938 0.29406125 1.0 0.59828895 0.59828895 0.30342210 1.0 0.59360852 0.59360852 0.31278295 1.0 0.58892810 0.58892810 0.32214381 1.0 0.58424767 0.58424767 0.33150466 1.0 0.57956724 0.57956724 0.34086551 1.0 0.57488682 0.57488682 0.35022636 1.0 0.57020639 0.57020639 0.35958721 1.0 0.56552597 0.56552597 0.36894807 1.0 0.56084554 0.56084554 0.37830892 1.0 0.55616511 0.55616511 0.38766977 1.0 0.55148469 0.55148469 0.39703062 1.0 0.54680426 0.54680426 0.40639148 1.0 0.54212384 0.54212384 0.41575233 1.0 0.53744341 0.53744341 0.42511318 1.0 0.53276298 0.53276298 0.43447403 1.0 0.52808256 0.52808256 0.44383489 1.0 0.52340213 0.52340213 0.45319574 1.0 0.51872170 0.51872170 0.46255659 1.0 0.51404128 0.51404128 0.47191744 1.0 0.50936085 0.50936085 0.48127830 1.0 0.50468043 0.50468043 0.49063915 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51048415 0.01475792 0.01475792 1.0 0.52096831 0.02951585 0.02951585 1.0 0.53145246 0.04427377 0.04427377 1.0 0.54193662 0.05903169 0.05903169 1.0 0.55242077 0.07378961 0.07378961 1.0 0.56290493 0.08854754 0.08854754 1.0 0.57338908 0.10330546 0.10330546 1.0 0.58387324 0.11806338 0.11806338 1.0 0.59435739 0.13282130 0.13282130 1.0 0.60484155 0.14757923 0.14757923 1.0 0.61532570 0.16233715 0.16233715 1.0 0.62580986 0.17709507 0.17709507 1.0 0.63629401 0.19185299 0.19185299 1.0 0.64677816 0.20661092 0.20661092 1.0 0.65726232 0.22136884 0.22136884 1.0 0.66774647 0.23612676 0.23612676 1.0 0.67823063 0.25088469 0.25088469 1.0 0.68871478 0.26564261 0.26564261 1.0 0.69919894 0.28040053 0.28040053 1.0 0.70968309 0.29515845 0.29515845 1.0 0.72016725 0.30991638 0.30991638 1.0 0.73065140 0.32467430 0.32467430 1.0 0.74113556 0.33943222 0.33943222 1.0 0.75161971 0.35419014 0.35419014 1.0 0.76210387 0.36894807 0.36894807 1.0