! Pwscf input file created with ciftopw.py ! Compound: TaAlO4 &control calculation = 'bands' prefix = 'TaAlO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0081790423900578 celldm(2) = 1.0000000000000000 celldm(3) = 1.0148785140561478 celldm(4) = 0.2909384826743444 celldm(5) = 0.2909384826743444 celldm(6) = 0.8234460907781125 nat = 12 ntyp = 3 ecutwfc = 47.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16071429 0.16071429 0.00000000 1.0 0.17857143 0.17857143 0.00000000 1.0 0.19642857 0.19642857 -0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23214286 0.23214286 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26785714 0.26785714 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30357143 0.30357143 0.00000000 1.0 0.32142857 0.32142857 0.00000000 1.0 0.33928571 0.33928571 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39285714 0.39285714 -0.00000000 1.0 0.41071429 0.41071429 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.44642857 0.44642857 0.00000000 1.0 0.46428571 0.46428571 0.00000000 1.0 0.48214286 0.48214286 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50562288 0.50562288 0.01961426 1.0 0.51124577 0.51124577 0.03922852 1.0 0.51686865 0.51686865 0.05884279 1.0 0.52249153 0.52249153 0.07845705 1.0 0.52811442 0.52811442 0.09807131 1.0 0.53373730 0.53373730 0.11768557 1.0 0.53936019 0.53936019 0.13729984 1.0 0.54498307 0.54498307 0.15691410 1.0 0.55060595 0.55060595 0.17652836 1.0 0.55622884 0.55622884 0.19614262 1.0 0.56185172 0.56185172 0.21575689 1.0 0.56747460 0.56747460 0.23537115 1.0 0.57309749 0.57309749 0.25498541 1.0 0.57872037 0.57872037 0.27459967 1.0 0.58434325 0.58434325 0.29421394 1.0 0.58996614 0.58996614 0.31382820 1.0 0.59558902 0.59558902 0.33344246 1.0 0.60121190 0.60121190 0.35305672 1.0 0.60683479 0.60683479 0.37267099 1.0 0.60683479 0.60683479 0.37267099 1.0 0.59615131 0.59615131 0.38540389 1.0 0.58546783 0.58546783 0.39813679 1.0 0.57478435 0.57478435 0.41086969 1.0 0.56410087 0.56410087 0.42360259 1.0 0.55341739 0.55341739 0.43633549 1.0 0.54273392 0.54273392 0.44906839 1.0 0.53205044 0.53205044 0.46180130 1.0 0.52136696 0.52136696 0.47453420 1.0 0.51068348 0.51068348 0.48726710 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50596539 0.49403461 0.50000000 1.0 0.51193077 0.48806923 0.50000000 1.0 0.51789616 0.48210384 0.50000000 1.0 0.52386154 0.47613846 0.50000000 1.0 0.52982693 0.47017307 0.50000000 1.0 0.53579232 0.46420768 0.50000000 1.0 0.54175770 0.45824230 0.50000000 1.0 0.54772309 0.45227691 0.50000000 1.0 0.55368847 0.44631153 0.50000000 1.0 0.55965386 0.44034614 0.50000000 1.0 0.56561925 0.43438075 0.50000000 1.0 0.57158463 0.42841537 0.50000000 1.0 0.57755002 0.42244998 0.50000000 1.0 0.58351540 0.41648460 0.50000000 1.0 0.58948079 0.41051921 0.50000000 1.0 0.59544617 0.40455383 0.50000000 1.0 0.60141156 0.39858844 0.50000000 1.0 0.60737695 0.39262305 0.50000000 1.0 0.61334233 0.38665767 0.50000000 1.0 0.61930772 0.38069228 0.50000000 1.0 0.62527310 0.37472690 0.50000000 1.0 0.63123849 0.36876151 0.50000000 1.0 0.63720388 0.36279612 0.50000000 1.0 0.64316926 0.35683074 0.50000000 1.0 0.64913465 0.35086535 0.50000000 1.0 0.65510003 0.34489997 0.50000000 1.0 0.66106542 0.33893458 0.50000000 1.0 0.66703081 0.33296919 0.50000000 1.0 0.67299619 0.32700381 0.50000000 1.0 0.67896158 0.32103842 0.50000000 1.0 0.68492696 0.31507304 0.50000000 1.0 0.69089235 0.30910765 0.50000000 1.0 0.69685774 0.30314226 0.50000000 1.0 0.70282312 0.29717688 0.50000000 1.0 0.70878851 0.29121149 0.50000000 1.0 0.71475389 0.28524611 0.50000000 1.0 0.72071928 0.27928072 0.50000000 1.0 0.72668467 0.27331533 0.50000000 1.0 0.73265005 0.26734995 0.50000000 1.0 0.73861544 0.26138456 0.50000000 1.0 0.26138456 -0.26138456 0.50000000 1.0 0.25544400 -0.25544400 0.50000000 1.0 0.24950345 -0.24950345 0.50000000 1.0 0.24356289 -0.24356289 0.50000000 1.0 0.23762233 -0.23762233 0.50000000 1.0 0.23168177 -0.23168177 0.50000000 1.0 0.22574121 -0.22574121 0.50000000 1.0 0.21980066 -0.21980066 0.50000000 1.0 0.21386010 -0.21386010 0.50000000 1.0 0.20791954 -0.20791954 0.50000000 1.0 0.20197898 -0.20197898 0.50000000 1.0 0.19603842 -0.19603842 0.50000000 1.0 0.19009786 -0.19009786 0.50000000 1.0 0.18415731 -0.18415731 0.50000000 1.0 0.17821675 -0.17821675 0.50000000 1.0 0.17227619 -0.17227619 0.50000000 1.0 0.16633563 -0.16633563 0.50000000 1.0 0.16039507 -0.16039507 0.50000000 1.0 0.15445451 -0.15445451 0.50000000 1.0 0.14851396 -0.14851396 0.50000000 1.0 0.14257340 -0.14257340 0.50000000 1.0 0.13663284 -0.13663284 0.50000000 1.0 0.13069228 -0.13069228 0.50000000 1.0 0.12475172 -0.12475172 0.50000000 1.0 0.11881116 -0.11881116 0.50000000 1.0 0.11287061 -0.11287061 0.50000000 1.0 0.10693005 -0.10693005 0.50000000 1.0 0.10098949 -0.10098949 0.50000000 1.0 0.09504893 -0.09504893 0.50000000 1.0 0.08910837 -0.08910837 0.50000000 1.0 0.08316782 -0.08316782 0.50000000 1.0 0.07722726 -0.07722726 0.50000000 1.0 0.07128670 -0.07128670 0.50000000 1.0 0.06534614 -0.06534614 0.50000000 1.0 0.05940558 -0.05940558 0.50000000 1.0 0.05346502 -0.05346502 0.50000000 1.0 0.04752447 -0.04752447 0.50000000 1.0 0.04158391 -0.04158391 0.50000000 1.0 0.03564335 -0.03564335 0.50000000 1.0 0.02970279 -0.02970279 0.50000000 1.0 0.02376223 -0.02376223 0.50000000 1.0 0.01782167 -0.01782167 0.50000000 1.0 0.01188112 -0.01188112 0.50000000 1.0 0.00594056 -0.00594056 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01872215 0.01872215 0.50606329 1.0 0.03744431 0.03744431 0.51212657 1.0 0.05616646 0.05616646 0.51818986 1.0 0.07488861 0.07488861 0.52425315 1.0 0.09361076 0.09361076 0.53031643 1.0 0.11233292 0.11233292 0.53637972 1.0 0.13105507 0.13105507 0.54244300 1.0 0.14977722 0.14977722 0.54850629 1.0 0.16849938 0.16849938 0.55456958 1.0 0.18722153 0.18722153 0.56063286 1.0 0.20594368 0.20594368 0.56669615 1.0 0.22466584 0.22466584 0.57275944 1.0 0.24338799 0.24338799 0.57882272 1.0 0.26211014 0.26211014 0.58488601 1.0 0.28083229 0.28083229 0.59094930 1.0 0.29955445 0.29955445 0.59701258 1.0 0.31827660 0.31827660 0.60307587 1.0 0.33699875 0.33699875 0.60913916 1.0 0.35572091 0.35572091 0.61520244 1.0 0.37444306 0.37444306 0.62126573 1.0 0.39316521 0.39316521 0.62732901 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50587675 0.49412325 0.00000000 1.0 0.51175351 0.48824649 0.00000000 1.0 0.51763026 0.48236974 0.00000000 1.0 0.52350701 0.47649299 0.00000000 1.0 0.52938376 0.47061624 0.00000000 1.0 0.53526052 0.46473948 0.00000000 1.0 0.54113727 0.45886273 0.00000000 1.0 0.54701402 0.45298598 0.00000000 1.0 0.55289078 0.44710922 0.00000000 1.0 0.55876753 0.44123247 0.00000000 1.0 0.56464428 0.43535572 0.00000000 1.0 0.57052104 0.42947896 0.00000000 1.0 0.57639779 0.42360221 0.00000000 1.0 0.58227454 0.41772546 0.00000000 1.0 0.58815129 0.41184871 0.00000000 1.0 0.59402805 0.40597195 0.00000000 1.0 0.59990480 0.40009520 0.00000000 1.0 0.60578155 0.39421845 0.00000000 1.0 0.61165831 0.38834169 0.00000000 1.0 0.61753506 0.38246494 0.00000000 1.0 0.62341181 0.37658819 0.00000000 1.0 0.62928857 0.37071143 0.00000000 1.0 0.63516532 0.36483468 0.00000000 1.0 0.64104207 0.35895793 0.00000000 1.0 0.64691882 0.35308118 0.00000000 1.0 0.65279558 0.34720442 0.00000000 1.0 0.65867233 0.34132767 0.00000000 1.0 0.66454908 0.33545092 0.00000000 1.0 0.67042584 0.32957416 0.00000000 1.0 0.67630259 0.32369741 0.00000000 1.0 0.68217934 0.31782066 0.00000000 1.0 0.68805609 0.31194391 0.00000000 1.0 0.69393285 0.30606715 0.00000000 1.0 0.69980960 0.30019040 0.00000000 1.0 0.70568635 0.29431365 0.00000000 1.0 0.71156311 0.28843689 0.00000000 1.0 0.71743986 0.28256014 0.00000000 1.0 0.72331661 0.27668339 0.00000000 1.0 0.27668339 -0.27668339 0.00000000 1.0 0.27079651 -0.27079651 0.00000000 1.0 0.26490963 -0.26490963 0.00000000 1.0 0.25902275 -0.25902275 0.00000000 1.0 0.25313587 -0.25313587 0.00000000 1.0 0.24724898 -0.24724898 0.00000000 1.0 0.24136210 -0.24136210 0.00000000 1.0 0.23547522 -0.23547522 0.00000000 1.0 0.22958834 -0.22958834 0.00000000 1.0 0.22370146 -0.22370146 0.00000000 1.0 0.21781458 -0.21781458 0.00000000 1.0 0.21192770 -0.21192770 0.00000000 1.0 0.20604082 -0.20604082 0.00000000 1.0 0.20015394 -0.20015394 0.00000000 1.0 0.19426706 -0.19426706 0.00000000 1.0 0.18838018 -0.18838018 0.00000000 1.0 0.18249330 -0.18249330 0.00000000 1.0 0.17660642 -0.17660642 0.00000000 1.0 0.17071954 -0.17071954 0.00000000 1.0 0.16483266 -0.16483266 0.00000000 1.0 0.15894578 -0.15894578 0.00000000 1.0 0.15305890 -0.15305890 0.00000000 1.0 0.14717201 -0.14717201 0.00000000 1.0 0.14128513 -0.14128513 0.00000000 1.0 0.13539825 -0.13539825 0.00000000 1.0 0.12951137 -0.12951137 0.00000000 1.0 0.12362449 -0.12362449 0.00000000 1.0 0.11773761 -0.11773761 0.00000000 1.0 0.11185073 -0.11185073 0.00000000 1.0 0.10596385 -0.10596385 0.00000000 1.0 0.10007697 -0.10007697 0.00000000 1.0 0.09419009 -0.09419009 0.00000000 1.0 0.08830321 -0.08830321 0.00000000 1.0 0.08241633 -0.08241633 0.00000000 1.0 0.07652945 -0.07652945 0.00000000 1.0 0.07064257 -0.07064257 0.00000000 1.0 0.06475569 -0.06475569 0.00000000 1.0 0.05886881 -0.05886881 0.00000000 1.0 0.05298193 -0.05298193 0.00000000 1.0 0.04709504 -0.04709504 0.00000000 1.0 0.04120816 -0.04120816 0.00000000 1.0 0.03532128 -0.03532128 0.00000000 1.0 0.02943440 -0.02943440 0.00000000 1.0 0.02354752 -0.02354752 0.00000000 1.0 0.01766064 -0.01766064 0.00000000 1.0 0.01177376 -0.01177376 0.00000000 1.0 0.00588688 -0.00588688 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01136364 0.00000000 0.00000000 1.0 0.02272727 0.00000000 0.00000000 1.0 0.03409091 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.05681818 -0.00000000 0.00000000 1.0 0.06818182 0.00000000 0.00000000 1.0 0.07954545 -0.00000000 -0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10227273 -0.00000000 0.00000000 1.0 0.11363636 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.14772727 0.00000000 0.00000000 1.0 0.15909091 -0.00000000 -0.00000000 1.0 0.17045455 -0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19318182 0.00000000 0.00000000 1.0 0.20454545 -0.00000000 0.00000000 1.0 0.21590909 0.00000000 0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.23863636 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26136364 -0.00000000 -0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28409091 0.00000000 -0.00000000 1.0 0.29545455 0.00000000 0.00000000 1.0 0.30681818 -0.00000000 0.00000000 1.0 0.31818182 -0.00000000 -0.00000000 1.0 0.32954545 0.00000000 0.00000000 1.0 0.34090909 -0.00000000 0.00000000 1.0 0.35227273 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 0.39772727 -0.00000000 0.00000000 1.0 0.40909091 -0.00000000 0.00000000 1.0 0.42045455 -0.00000000 0.00000000 1.0 0.43181818 0.00000000 0.00000000 1.0 0.44318182 -0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.46590909 0.00000000 0.00000000 1.0 0.47727273 -0.00000000 0.00000000 1.0 0.48863636 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48979592 0.00000000 0.48979592 1.0 0.47959184 -0.00000000 0.47959184 1.0 0.46938776 -0.00000000 0.46938776 1.0 0.45918367 -0.00000000 0.45918367 1.0 0.44897959 0.00000000 0.44897959 1.0 0.43877551 -0.00000000 0.43877551 1.0 0.42857143 -0.00000000 0.42857143 1.0 0.41836735 -0.00000000 0.41836735 1.0 0.40816327 0.00000000 0.40816327 1.0 0.39795918 -0.00000000 0.39795918 1.0 0.38775510 -0.00000000 0.38775510 1.0 0.37755102 0.00000000 0.37755102 1.0 0.36734694 -0.00000000 0.36734694 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34693878 -0.00000000 0.34693878 1.0 0.33673469 -0.00000000 0.33673469 1.0 0.32653061 0.00000000 0.32653061 1.0 0.31632653 0.00000000 0.31632653 1.0 0.30612245 -0.00000000 0.30612245 1.0 0.29591837 0.00000000 0.29591837 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27551020 -0.00000000 0.27551020 1.0 0.26530612 -0.00000000 0.26530612 1.0 0.25510204 0.00000000 0.25510204 1.0 0.24489796 -0.00000000 0.24489796 1.0 0.23469388 -0.00000000 0.23469388 1.0 0.22448980 -0.00000000 0.22448980 1.0 0.21428571 -0.00000000 0.21428571 1.0 0.20408163 -0.00000000 0.20408163 1.0 0.19387755 -0.00000000 0.19387755 1.0 0.18367347 -0.00000000 0.18367347 1.0 0.17346939 0.00000000 0.17346939 1.0 0.16326531 0.00000000 0.16326531 1.0 0.15306122 0.00000000 0.15306122 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.13265306 0.00000000 0.13265306 1.0 0.12244898 0.00000000 0.12244898 1.0 0.11224490 -0.00000000 0.11224490 1.0 0.10204082 0.00000000 0.10204082 1.0 0.09183673 0.00000000 0.09183673 1.0 0.08163265 -0.00000000 0.08163265 1.0 0.07142857 0.00000000 0.07142857 1.0 0.06122449 0.00000000 0.06122449 1.0 0.05102041 -0.00000000 0.05102041 1.0 0.04081633 -0.00000000 0.04081633 1.0 0.03061224 -0.00000000 0.03061224 1.0 0.02040816 0.00000000 0.02040816 1.0 0.01020408 0.00000000 0.01020408 1.0 0.00000000 0.00000000 0.00000000 1.0