! Pwscf input file created with ciftopw.py ! Compound: BaTi2O5 &control calculation = 'bands' prefix = 'BaTi2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3868927999839791 celldm(2) = 1.0000000000000000 celldm(3) = 1.0851551769782362 celldm(4) = 0.2195963509933735 celldm(5) = 0.2195963509933735 celldm(6) = 0.8973025756733978 nat = 24 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 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 314 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.07500000 0.07500000 0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.12500000 0.12500000 -0.00000000 1.0 0.15000000 0.15000000 0.00000000 1.0 0.17500000 0.17500000 0.00000000 1.0 0.20000000 0.20000000 -0.00000000 1.0 0.22500000 0.22500000 0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.27500000 0.27500000 -0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.32500000 0.32500000 0.00000000 1.0 0.35000000 0.35000000 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.40000000 0.40000000 -0.00000000 1.0 0.42500000 0.42500000 0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.47500000 0.47500000 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50570166 0.50570166 0.02817528 1.0 0.51140332 0.51140332 0.05635055 1.0 0.51710499 0.51710499 0.08452583 1.0 0.52280665 0.52280665 0.11270110 1.0 0.52850831 0.52850831 0.14087638 1.0 0.53420997 0.53420997 0.16905165 1.0 0.53991163 0.53991163 0.19722693 1.0 0.54561329 0.54561329 0.22540220 1.0 0.55131496 0.55131496 0.25357748 1.0 0.55701662 0.55701662 0.28175275 1.0 0.56271828 0.56271828 0.30992803 1.0 0.56841994 0.56841994 0.33810331 1.0 0.57412160 0.57412160 0.36627858 1.0 0.57982326 0.57982326 0.39445386 1.0 0.57982326 0.57982326 0.39445386 1.0 0.56651939 0.56651939 0.41204488 1.0 0.55321551 0.55321551 0.42963590 1.0 0.53991163 0.53991163 0.44722693 1.0 0.52660775 0.52660775 0.46481795 1.0 0.51330388 0.51330388 0.48240898 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50619265 0.49380735 0.50000000 1.0 0.51238530 0.48761470 0.50000000 1.0 0.51857795 0.48142205 0.50000000 1.0 0.52477060 0.47522940 0.50000000 1.0 0.53096325 0.46903675 0.50000000 1.0 0.53715590 0.46284410 0.50000000 1.0 0.54334855 0.45665145 0.50000000 1.0 0.54954120 0.45045880 0.50000000 1.0 0.55573385 0.44426615 0.50000000 1.0 0.56192650 0.43807350 0.50000000 1.0 0.56811915 0.43188085 0.50000000 1.0 0.57431180 0.42568820 0.50000000 1.0 0.58050445 0.41949555 0.50000000 1.0 0.58669710 0.41330290 0.50000000 1.0 0.59288975 0.40711025 0.50000000 1.0 0.59908241 0.40091759 0.50000000 1.0 0.60527506 0.39472494 0.50000000 1.0 0.61146771 0.38853229 0.50000000 1.0 0.61766036 0.38233964 0.50000000 1.0 0.62385301 0.37614699 0.50000000 1.0 0.63004566 0.36995434 0.50000000 1.0 0.63623831 0.36376169 0.50000000 1.0 0.64243096 0.35756904 0.50000000 1.0 0.64862361 0.35137639 0.50000000 1.0 0.65481626 0.34518374 0.50000000 1.0 0.66100891 0.33899109 0.50000000 1.0 0.66720156 0.33279844 0.50000000 1.0 0.67339421 0.32660579 0.50000000 1.0 0.67958686 0.32041314 0.50000000 1.0 0.68577951 0.31422049 0.50000000 1.0 0.69197216 0.30802784 0.50000000 1.0 0.69816481 0.30183519 0.50000000 1.0 0.70435746 0.29564254 0.50000000 1.0 0.71055011 0.28944989 0.50000000 1.0 0.71674276 0.28325724 0.50000000 1.0 0.72293541 0.27706459 0.50000000 1.0 0.72912806 0.27087194 0.50000000 1.0 0.73532071 0.26467929 0.50000000 1.0 0.74151336 0.25848664 0.50000000 1.0 0.25848664 -0.25848664 0.50000000 1.0 0.25233219 -0.25233219 0.50000000 1.0 0.24617775 -0.24617775 0.50000000 1.0 0.24002331 -0.24002331 0.50000000 1.0 0.23386886 -0.23386886 0.50000000 1.0 0.22771442 -0.22771442 0.50000000 1.0 0.22155998 -0.22155998 0.50000000 1.0 0.21540553 -0.21540553 0.50000000 1.0 0.20925109 -0.20925109 0.50000000 1.0 0.20309664 -0.20309664 0.50000000 1.0 0.19694220 -0.19694220 0.50000000 1.0 0.19078776 -0.19078776 0.50000000 1.0 0.18463331 -0.18463331 0.50000000 1.0 0.17847887 -0.17847887 0.50000000 1.0 0.17232443 -0.17232443 0.50000000 1.0 0.16616998 -0.16616998 0.50000000 1.0 0.16001554 -0.16001554 0.50000000 1.0 0.15386109 -0.15386109 0.50000000 1.0 0.14770665 -0.14770665 0.50000000 1.0 0.14155221 -0.14155221 0.50000000 1.0 0.13539776 -0.13539776 0.50000000 1.0 0.12924332 -0.12924332 0.50000000 1.0 0.12308888 -0.12308888 0.50000000 1.0 0.11693443 -0.11693443 0.50000000 1.0 0.11077999 -0.11077999 0.50000000 1.0 0.10462554 -0.10462554 0.50000000 1.0 0.09847110 -0.09847110 0.50000000 1.0 0.09231666 -0.09231666 0.50000000 1.0 0.08616221 -0.08616221 0.50000000 1.0 0.08000777 -0.08000777 0.50000000 1.0 0.07385333 -0.07385333 0.50000000 1.0 0.06769888 -0.06769888 0.50000000 1.0 0.06154444 -0.06154444 0.50000000 1.0 0.05538999 -0.05538999 0.50000000 1.0 0.04923555 -0.04923555 0.50000000 1.0 0.04308111 -0.04308111 0.50000000 1.0 0.03692666 -0.03692666 0.50000000 1.0 0.03077222 -0.03077222 0.50000000 1.0 0.02461778 -0.02461778 0.50000000 1.0 0.01846333 -0.01846333 0.50000000 1.0 0.01230889 -0.01230889 0.50000000 1.0 0.00615444 -0.00615444 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02626105 0.02626105 0.50659663 1.0 0.05252209 0.05252209 0.51319327 1.0 0.07878314 0.07878314 0.51978990 1.0 0.10504418 0.10504418 0.52638654 1.0 0.13130523 0.13130523 0.53298317 1.0 0.15756628 0.15756628 0.53957980 1.0 0.18382732 0.18382732 0.54617644 1.0 0.21008837 0.21008837 0.55277307 1.0 0.23634941 0.23634941 0.55936971 1.0 0.26261046 0.26261046 0.56596634 1.0 0.28887151 0.28887151 0.57256297 1.0 0.31513255 0.31513255 0.57915961 1.0 0.34139360 0.34139360 0.58575624 1.0 0.36765464 0.36765464 0.59235288 1.0 0.39391569 0.39391569 0.59894951 1.0 0.42017674 0.42017674 0.60554614 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50620377 0.49379623 -0.00000000 1.0 0.51240754 0.48759246 -0.00000000 1.0 0.51861131 0.48138869 -0.00000000 1.0 0.52481508 0.47518492 -0.00000000 1.0 0.53101885 0.46898115 -0.00000000 1.0 0.53722262 0.46277738 -0.00000000 1.0 0.54342639 0.45657361 -0.00000000 1.0 0.54963016 0.45036984 -0.00000000 1.0 0.55583393 0.44416607 -0.00000000 1.0 0.56203770 0.43796230 -0.00000000 1.0 0.56824147 0.43175853 -0.00000000 1.0 0.57444524 0.42555476 -0.00000000 1.0 0.58064901 0.41935099 -0.00000000 1.0 0.58685278 0.41314722 -0.00000000 1.0 0.59305655 0.40694345 -0.00000000 1.0 0.59926032 0.40073968 -0.00000000 1.0 0.60546409 0.39453591 -0.00000000 1.0 0.61166786 0.38833214 -0.00000000 1.0 0.61787163 0.38212837 -0.00000000 1.0 0.62407540 0.37592460 -0.00000000 1.0 0.63027917 0.36972083 -0.00000000 1.0 0.63648294 0.36351706 -0.00000000 1.0 0.64268671 0.35731329 -0.00000000 1.0 0.64889048 0.35110952 -0.00000000 1.0 0.65509425 0.34490575 -0.00000000 1.0 0.66129802 0.33870198 -0.00000000 1.0 0.66750179 0.33249821 -0.00000000 1.0 0.67370556 0.32629444 -0.00000000 1.0 0.67990933 0.32009067 -0.00000000 1.0 0.68611310 0.31388690 -0.00000000 1.0 0.69231687 0.30768313 -0.00000000 1.0 0.69852064 0.30147936 -0.00000000 1.0 0.70472441 0.29527559 -0.00000000 1.0 0.71092818 0.28907182 -0.00000000 1.0 0.71713195 0.28286805 -0.00000000 1.0 0.72333572 0.27666428 -0.00000000 1.0 0.72953949 0.27046051 -0.00000000 1.0 0.73574326 0.26425674 -0.00000000 1.0 0.26425674 -0.26425674 0.00000000 1.0 0.25811123 -0.25811123 0.00000000 1.0 0.25196573 -0.25196573 0.00000000 1.0 0.24582022 -0.24582022 0.00000000 1.0 0.23967472 -0.23967472 0.00000000 1.0 0.23352921 -0.23352921 0.00000000 1.0 0.22738371 -0.22738371 0.00000000 1.0 0.22123820 -0.22123820 0.00000000 1.0 0.21509270 -0.21509270 0.00000000 1.0 0.20894719 -0.20894719 0.00000000 1.0 0.20280168 -0.20280168 0.00000000 1.0 0.19665618 -0.19665618 0.00000000 1.0 0.19051067 -0.19051067 0.00000000 1.0 0.18436517 -0.18436517 0.00000000 1.0 0.17821966 -0.17821966 0.00000000 1.0 0.17207416 -0.17207416 0.00000000 1.0 0.16592865 -0.16592865 0.00000000 1.0 0.15978314 -0.15978314 0.00000000 1.0 0.15363764 -0.15363764 0.00000000 1.0 0.14749213 -0.14749213 0.00000000 1.0 0.14134663 -0.14134663 0.00000000 1.0 0.13520112 -0.13520112 0.00000000 1.0 0.12905562 -0.12905562 0.00000000 1.0 0.12291011 -0.12291011 0.00000000 1.0 0.11676461 -0.11676461 0.00000000 1.0 0.11061910 -0.11061910 0.00000000 1.0 0.10447359 -0.10447359 0.00000000 1.0 0.09832809 -0.09832809 0.00000000 1.0 0.09218258 -0.09218258 0.00000000 1.0 0.08603708 -0.08603708 0.00000000 1.0 0.07989157 -0.07989157 0.00000000 1.0 0.07374607 -0.07374607 0.00000000 1.0 0.06760056 -0.06760056 0.00000000 1.0 0.06145506 -0.06145506 0.00000000 1.0 0.05530955 -0.05530955 0.00000000 1.0 0.04916404 -0.04916404 0.00000000 1.0 0.04301854 -0.04301854 0.00000000 1.0 0.03687303 -0.03687303 0.00000000 1.0 0.03072753 -0.03072753 0.00000000 1.0 0.02458202 -0.02458202 0.00000000 1.0 0.01843652 -0.01843652 0.00000000 1.0 0.01229101 -0.01229101 0.00000000 1.0 0.00614551 -0.00614551 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11904762 0.00000000 0.00000000 1.0 0.13095238 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15476190 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.20238095 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22619048 0.00000000 0.00000000 1.0 0.23809524 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.27380952 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29761905 0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34523810 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36904762 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44047619 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.46428571 -0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.48809524 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48863636 0.00000000 0.48863636 1.0 0.47727273 0.00000000 0.47727273 1.0 0.46590909 0.00000000 0.46590909 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44318182 0.00000000 0.44318182 1.0 0.43181818 -0.00000000 0.43181818 1.0 0.42045455 0.00000000 0.42045455 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39772727 0.00000000 0.39772727 1.0 0.38636364 0.00000000 0.38636364 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 0.00000000 0.35227273 1.0 0.34090909 0.00000000 0.34090909 1.0 0.32954545 0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 0.00000000 0.30681818 1.0 0.29545455 0.00000000 0.29545455 1.0 0.28409091 0.00000000 0.28409091 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26136364 0.00000000 0.26136364 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23863636 0.00000000 0.23863636 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21590909 0.00000000 0.21590909 1.0 0.20454545 0.00000000 0.20454545 1.0 0.19318182 0.00000000 0.19318182 1.0 0.18181818 -0.00000000 0.18181818 1.0 0.17045455 0.00000000 0.17045455 1.0 0.15909091 0.00000000 0.15909091 1.0 0.14772727 -0.00000000 0.14772727 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11363636 0.00000000 0.11363636 1.0 0.10227273 0.00000000 0.10227273 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.07954545 0.00000000 0.07954545 1.0 0.06818182 0.00000000 0.06818182 1.0 0.05681818 0.00000000 0.05681818 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03409091 -0.00000000 0.03409091 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.01136364 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0