! Pwscf input file created with ciftopw.py ! Compound: TiAu2 &control calculation = 'bands' prefix = 'TiAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2783065520836363 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7559839001517040 celldm(5) = -0.7559839001517040 celldm(6) = 0.5119678003034082 nat = 3 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 424.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 418 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00769231 1.0 0.00000000 0.00000000 0.01538462 1.0 0.00000000 0.00000000 0.02307692 1.0 0.00000000 0.00000000 0.03076923 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.04615385 1.0 0.00000000 0.00000000 0.05384615 1.0 0.00000000 0.00000000 0.06153846 1.0 0.00000000 0.00000000 0.06923077 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.08461538 1.0 0.00000000 0.00000000 0.09230769 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.10769231 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12307692 1.0 0.00000000 0.00000000 0.13076923 1.0 0.00000000 0.00000000 0.13846154 1.0 0.00000000 0.00000000 0.14615385 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.16153846 1.0 0.00000000 0.00000000 0.16923077 1.0 0.00000000 0.00000000 0.17692308 1.0 0.00000000 0.00000000 0.18461538 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.20769231 1.0 0.00000000 0.00000000 0.21538462 1.0 0.00000000 0.00000000 0.22307692 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.23846154 1.0 0.00000000 0.00000000 0.24615385 1.0 0.00000000 0.00000000 0.25384615 1.0 0.00000000 0.00000000 0.26153846 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.27692308 1.0 0.00000000 0.00000000 0.28461538 1.0 0.00000000 0.00000000 0.29230769 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.31538462 1.0 0.00000000 0.00000000 0.32307692 1.0 0.00000000 0.00000000 0.33076923 1.0 0.00000000 0.00000000 0.33846154 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.35384615 1.0 0.00000000 0.00000000 0.36153846 1.0 0.00000000 0.00000000 0.36923077 1.0 0.00000000 0.00000000 0.37692308 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.39230769 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.40769231 1.0 0.00000000 0.00000000 0.41538462 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.43076923 1.0 0.00000000 0.00000000 0.43846154 1.0 0.00000000 0.00000000 0.44615385 1.0 0.00000000 0.00000000 0.45384615 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.46923077 1.0 0.00000000 0.00000000 0.47692308 1.0 0.00000000 0.00000000 0.48461538 1.0 0.00000000 0.00000000 0.49230769 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00733590 0.00733590 0.50000000 1.0 -0.01467180 0.01467180 0.50000000 1.0 -0.02200769 0.02200769 0.50000000 1.0 -0.02934359 0.02934359 0.50000000 1.0 -0.03667949 0.03667949 0.50000000 1.0 -0.04401539 0.04401539 0.50000000 1.0 -0.05135128 0.05135128 0.50000000 1.0 -0.05868718 0.05868718 0.50000000 1.0 -0.06602308 0.06602308 0.50000000 1.0 -0.07335898 0.07335898 0.50000000 1.0 -0.08069487 0.08069487 0.50000000 1.0 -0.08069487 0.08069487 0.50000000 1.0 -0.08607058 0.08607058 0.49462429 1.0 -0.09144629 0.09144629 0.48924859 1.0 -0.09682199 0.09682199 0.48387288 1.0 -0.10219770 0.10219770 0.47849717 1.0 -0.10757341 0.10757341 0.47312147 1.0 -0.11294911 0.11294911 0.46774576 1.0 -0.11832482 0.11832482 0.46237005 1.0 -0.12370053 0.12370053 0.45699435 1.0 -0.12907623 0.12907623 0.45161864 1.0 -0.13445194 0.13445194 0.44624293 1.0 -0.13982765 0.13982765 0.44086723 1.0 -0.14520335 0.14520335 0.43549152 1.0 -0.15057906 0.15057906 0.43011581 1.0 -0.15595477 0.15595477 0.42474011 1.0 -0.16133047 0.16133047 0.41936440 1.0 -0.16670618 0.16670618 0.41398869 1.0 -0.17208189 0.17208189 0.40861299 1.0 -0.17745759 0.17745759 0.40323728 1.0 -0.18283330 0.18283330 0.39786157 1.0 -0.18820901 0.18820901 0.39248586 1.0 -0.19358472 0.19358472 0.38711016 1.0 -0.19896042 0.19896042 0.38173445 1.0 -0.20433613 0.20433613 0.37635874 1.0 -0.20971184 0.20971184 0.37098304 1.0 -0.21508754 0.21508754 0.36560733 1.0 -0.22046325 0.22046325 0.36023162 1.0 -0.22583896 0.22583896 0.35485592 1.0 -0.23121466 0.23121466 0.34948021 1.0 -0.23659037 0.23659037 0.34410450 1.0 -0.24196608 0.24196608 0.33872880 1.0 -0.24734178 0.24734178 0.33335309 1.0 -0.25271749 0.25271749 0.32797738 1.0 -0.25809320 0.25809320 0.32260168 1.0 -0.26346890 0.26346890 0.31722597 1.0 -0.26884461 0.26884461 0.31185026 1.0 -0.27422032 0.27422032 0.30647456 1.0 -0.27959602 0.27959602 0.30109885 1.0 -0.28497173 0.28497173 0.29572314 1.0 -0.29034744 0.29034744 0.29034744 1.0 -0.29034744 0.29034744 0.29034744 1.0 -0.28497063 0.28497063 0.28497063 1.0 -0.27959383 0.27959383 0.27959383 1.0 -0.27421702 0.27421702 0.27421702 1.0 -0.26884022 0.26884022 0.26884022 1.0 -0.26346341 0.26346341 0.26346341 1.0 -0.25808661 0.25808661 0.25808661 1.0 -0.25270981 0.25270981 0.25270981 1.0 -0.24733300 0.24733300 0.24733300 1.0 -0.24195620 0.24195620 0.24195620 1.0 -0.23657939 0.23657939 0.23657939 1.0 -0.23120259 0.23120259 0.23120259 1.0 -0.22582578 0.22582578 0.22582578 1.0 -0.22044898 0.22044898 0.22044898 1.0 -0.21507218 0.21507218 0.21507218 1.0 -0.20969537 0.20969537 0.20969537 1.0 -0.20431857 0.20431857 0.20431857 1.0 -0.19894176 0.19894176 0.19894176 1.0 -0.19356496 0.19356496 0.19356496 1.0 -0.18818815 0.18818815 0.18818815 1.0 -0.18281135 0.18281135 0.18281135 1.0 -0.17743454 0.17743454 0.17743454 1.0 -0.17205774 0.17205774 0.17205774 1.0 -0.16668094 0.16668094 0.16668094 1.0 -0.16130413 0.16130413 0.16130413 1.0 -0.15592733 0.15592733 0.15592733 1.0 -0.15055052 0.15055052 0.15055052 1.0 -0.14517372 0.14517372 0.14517372 1.0 -0.13979691 0.13979691 0.13979691 1.0 -0.13442011 0.13442011 0.13442011 1.0 -0.12904331 0.12904331 0.12904331 1.0 -0.12366650 0.12366650 0.12366650 1.0 -0.11828970 0.11828970 0.11828970 1.0 -0.11291289 0.11291289 0.11291289 1.0 -0.10753609 0.10753609 0.10753609 1.0 -0.10215928 0.10215928 0.10215928 1.0 -0.09678248 0.09678248 0.09678248 1.0 -0.09140567 0.09140567 0.09140567 1.0 -0.08602887 0.08602887 0.08602887 1.0 -0.08065207 0.08065207 0.08065207 1.0 -0.07527526 0.07527526 0.07527526 1.0 -0.06989846 0.06989846 0.06989846 1.0 -0.06452165 0.06452165 0.06452165 1.0 -0.05914485 0.05914485 0.05914485 1.0 -0.05376804 0.05376804 0.05376804 1.0 -0.04839124 0.04839124 0.04839124 1.0 -0.04301444 0.04301444 0.04301444 1.0 -0.03763763 0.03763763 0.03763763 1.0 -0.03226083 0.03226083 0.03226083 1.0 -0.02688402 0.02688402 0.02688402 1.0 -0.02150722 0.02150722 0.02150722 1.0 -0.01613041 0.01613041 0.01613041 1.0 -0.01075361 0.01075361 0.01075361 1.0 -0.00537680 0.00537680 0.00537680 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.01351351 -0.01351351 1.0 0.02702703 0.02702703 -0.02702703 1.0 0.04054054 0.04054054 -0.04054054 1.0 0.05405405 0.05405405 -0.05405405 1.0 0.06756757 0.06756757 -0.06756757 1.0 0.08108108 0.08108108 -0.08108108 1.0 0.09459459 0.09459459 -0.09459459 1.0 0.10810811 0.10810811 -0.10810811 1.0 0.12162162 0.12162162 -0.12162162 1.0 0.13513514 0.13513514 -0.13513514 1.0 0.14864865 0.14864865 -0.14864865 1.0 0.16216216 0.16216216 -0.16216216 1.0 0.17567568 0.17567568 -0.17567568 1.0 0.18918919 0.18918919 -0.18918919 1.0 0.20270270 0.20270270 -0.20270270 1.0 0.21621622 0.21621622 -0.21621622 1.0 0.22972973 0.22972973 -0.22972973 1.0 0.24324324 0.24324324 -0.24324324 1.0 0.25675676 0.25675676 -0.25675676 1.0 0.27027027 0.27027027 -0.27027027 1.0 0.28378378 0.28378378 -0.28378378 1.0 0.29729730 0.29729730 -0.29729730 1.0 0.31081081 0.31081081 -0.31081081 1.0 0.32432432 0.32432432 -0.32432432 1.0 0.33783784 0.33783784 -0.33783784 1.0 0.35135135 0.35135135 -0.35135135 1.0 0.36486486 0.36486486 -0.36486486 1.0 0.37837838 0.37837838 -0.37837838 1.0 0.39189189 0.39189189 -0.39189189 1.0 0.40540541 0.40540541 -0.40540541 1.0 0.41891892 0.41891892 -0.41891892 1.0 0.43243243 0.43243243 -0.43243243 1.0 0.44594595 0.44594595 -0.44594595 1.0 0.45945946 0.45945946 -0.45945946 1.0 0.47297297 0.47297297 -0.47297297 1.0 0.48648649 0.48648649 -0.48648649 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49462429 0.50537571 -0.49462429 1.0 0.48924859 0.51075141 -0.48924859 1.0 0.48387288 0.51612712 -0.48387288 1.0 0.47849717 0.52150283 -0.47849717 1.0 0.47312147 0.52687853 -0.47312147 1.0 0.46774576 0.53225424 -0.46774576 1.0 0.46237005 0.53762995 -0.46237005 1.0 0.45699435 0.54300565 -0.45699435 1.0 0.45161864 0.54838136 -0.45161864 1.0 0.44624293 0.55375707 -0.44624293 1.0 0.44086723 0.55913277 -0.44086723 1.0 0.43549152 0.56450848 -0.43549152 1.0 0.43011581 0.56988419 -0.43011581 1.0 0.42474011 0.57525989 -0.42474011 1.0 0.41936440 0.58063560 -0.41936440 1.0 0.41398869 0.58601131 -0.41398869 1.0 0.40861299 0.59138701 -0.40861299 1.0 0.40323728 0.59676272 -0.40323728 1.0 0.39786157 0.60213843 -0.39786157 1.0 0.39248586 0.60751414 -0.39248586 1.0 0.38711016 0.61288984 -0.38711016 1.0 0.38173445 0.61826555 -0.38173445 1.0 0.37635874 0.62364126 -0.37635874 1.0 0.37098304 0.62901696 -0.37098304 1.0 0.36560733 0.63439267 -0.36560733 1.0 0.36023162 0.63976838 -0.36023162 1.0 0.35485592 0.64514408 -0.35485592 1.0 0.34948021 0.65051979 -0.34948021 1.0 0.34410450 0.65589550 -0.34410450 1.0 0.33872880 0.66127120 -0.33872880 1.0 0.33335309 0.66664691 -0.33335309 1.0 0.32797738 0.67202262 -0.32797738 1.0 0.32260168 0.67739832 -0.32260168 1.0 0.31722597 0.68277403 -0.31722597 1.0 0.31185026 0.68814974 -0.31185026 1.0 0.30647456 0.69352544 -0.30647456 1.0 0.30109885 0.69890115 -0.30109885 1.0 0.29572314 0.70427686 -0.29572314 1.0 0.29034744 0.70965256 -0.29034744 1.0 0.29034744 0.70965256 -0.29034744 1.0 0.27583006 0.69916994 -0.27583006 1.0 0.26131269 0.68868731 -0.26131269 1.0 0.24679532 0.67820468 -0.24679532 1.0 0.23227795 0.66772205 -0.23227795 1.0 0.21776058 0.65723942 -0.21776058 1.0 0.20324321 0.64675679 -0.20324321 1.0 0.18872583 0.63627417 -0.18872583 1.0 0.17420846 0.62579154 -0.17420846 1.0 0.15969109 0.61530891 -0.15969109 1.0 0.14517372 0.60482628 -0.14517372 1.0 0.13065635 0.59434365 -0.13065635 1.0 0.11613897 0.58386103 -0.11613897 1.0 0.10162160 0.57337840 -0.10162160 1.0 0.08710423 0.56289577 -0.08710423 1.0 0.07258686 0.55241314 -0.07258686 1.0 0.05806949 0.54193051 -0.05806949 1.0 0.04355212 0.53144788 -0.04355212 1.0 0.02903474 0.52096526 -0.02903474 1.0 0.01451737 0.51048263 -0.01451737 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00543478 0.49456522 0.00543478 1.0 0.01086957 0.48913043 0.01086957 1.0 0.01630435 0.48369565 0.01630435 1.0 0.02173913 0.47826087 0.02173913 1.0 0.02717391 0.47282609 0.02717391 1.0 0.03260870 0.46739130 0.03260870 1.0 0.03804348 0.46195652 0.03804348 1.0 0.04347826 0.45652174 0.04347826 1.0 0.04891304 0.45108696 0.04891304 1.0 0.05434783 0.44565217 0.05434783 1.0 0.05978261 0.44021739 0.05978261 1.0 0.06521739 0.43478261 0.06521739 1.0 0.07065217 0.42934783 0.07065217 1.0 0.07608696 0.42391304 0.07608696 1.0 0.08152174 0.41847826 0.08152174 1.0 0.08695652 0.41304348 0.08695652 1.0 0.09239130 0.40760870 0.09239130 1.0 0.09782609 0.40217391 0.09782609 1.0 0.10326087 0.39673913 0.10326087 1.0 0.10869565 0.39130435 0.10869565 1.0 0.11413043 0.38586957 0.11413043 1.0 0.11956522 0.38043478 0.11956522 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13043478 0.36956522 0.13043478 1.0 0.13586957 0.36413043 0.13586957 1.0 0.14130435 0.35869565 0.14130435 1.0 0.14673913 0.35326087 0.14673913 1.0 0.15217391 0.34782609 0.15217391 1.0 0.15760870 0.34239130 0.15760870 1.0 0.16304348 0.33695652 0.16304348 1.0 0.16847826 0.33152174 0.16847826 1.0 0.17391304 0.32608696 0.17391304 1.0 0.17934783 0.32065217 0.17934783 1.0 0.18478261 0.31521739 0.18478261 1.0 0.19021739 0.30978261 0.19021739 1.0 0.19565217 0.30434783 0.19565217 1.0 0.20108696 0.29891304 0.20108696 1.0 0.20652174 0.29347826 0.20652174 1.0 0.21195652 0.28804348 0.21195652 1.0 0.21739130 0.28260870 0.21739130 1.0 0.22282609 0.27717391 0.22282609 1.0 0.22826087 0.27173913 0.22826087 1.0 0.23369565 0.26630435 0.23369565 1.0 0.23913043 0.26086957 0.23913043 1.0 0.24456522 0.25543478 0.24456522 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26136364 0.26136364 0.23496841 1.0 0.27272727 0.27272727 0.21993683 1.0 0.28409091 0.28409091 0.20490524 1.0 0.29545455 0.29545455 0.18987366 1.0 0.30681818 0.30681818 0.17484207 1.0 0.31818182 0.31818182 0.15981049 1.0 0.32954545 0.32954545 0.14477890 1.0 0.34090909 0.34090909 0.12974732 1.0 0.35227273 0.35227273 0.11471573 1.0 0.36363636 0.36363636 0.09968415 1.0 0.37500000 0.37500000 0.08465256 1.0 0.38636364 0.38636364 0.06962098 1.0 0.39772727 0.39772727 0.05458939 1.0 0.40909091 0.40909091 0.03955781 1.0 0.42045455 0.42045455 0.02452622 1.0 0.43181818 0.43181818 0.00949464 1.0 0.44318182 0.44318182 -0.00553695 1.0 0.45454545 0.45454545 -0.02056853 1.0 0.46590909 0.46590909 -0.03560012 1.0 0.47727273 0.47727273 -0.05063170 1.0 0.48863636 0.48863636 -0.06566329 1.0 0.50000000 0.50000000 -0.08069487 1.0 0.50000000 0.50000000 -0.08069487 1.0 0.50000000 0.50000000 -0.08831860 1.0 0.50000000 0.50000000 -0.09594233 1.0 0.50000000 0.50000000 -0.10356606 1.0 0.50000000 0.50000000 -0.11118979 1.0 0.50000000 0.50000000 -0.11881352 1.0 0.50000000 0.50000000 -0.12643725 1.0 0.50000000 0.50000000 -0.13406098 1.0 0.50000000 0.50000000 -0.14168471 1.0 0.50000000 0.50000000 -0.14930844 1.0 0.50000000 0.50000000 -0.15693217 1.0 0.50000000 0.50000000 -0.16455590 1.0 0.50000000 0.50000000 -0.17217963 1.0 0.50000000 0.50000000 -0.17980336 1.0 0.50000000 0.50000000 -0.18742709 1.0 0.50000000 0.50000000 -0.19505082 1.0 0.50000000 0.50000000 -0.20267455 1.0 0.50000000 0.50000000 -0.21029828 1.0 0.50000000 0.50000000 -0.21792201 1.0 0.50000000 0.50000000 -0.22554574 1.0 0.50000000 0.50000000 -0.23316946 1.0 0.50000000 0.50000000 -0.24079319 1.0 0.50000000 0.50000000 -0.24841692 1.0 0.50000000 0.50000000 -0.25604065 1.0 0.50000000 0.50000000 -0.26366438 1.0 0.50000000 0.50000000 -0.27128811 1.0 0.50000000 0.50000000 -0.27891184 1.0 0.50000000 0.50000000 -0.28653557 1.0 0.50000000 0.50000000 -0.29415930 1.0 0.50000000 0.50000000 -0.30178303 1.0 0.50000000 0.50000000 -0.30940676 1.0 0.50000000 0.50000000 -0.31703049 1.0 0.50000000 0.50000000 -0.32465422 1.0 0.50000000 0.50000000 -0.33227795 1.0 0.50000000 0.50000000 -0.33990168 1.0 0.50000000 0.50000000 -0.34752541 1.0 0.50000000 0.50000000 -0.35514914 1.0 0.50000000 0.50000000 -0.36277287 1.0 0.50000000 0.50000000 -0.37039660 1.0 0.50000000 0.50000000 -0.37802033 1.0 0.50000000 0.50000000 -0.38564406 1.0 0.50000000 0.50000000 -0.39326779 1.0 0.50000000 0.50000000 -0.40089152 1.0 0.50000000 0.50000000 -0.40851525 1.0 0.50000000 0.50000000 -0.41613897 1.0 0.50000000 0.50000000 -0.42376270 1.0 0.50000000 0.50000000 -0.43138643 1.0 0.50000000 0.50000000 -0.43901016 1.0 0.50000000 0.50000000 -0.44663389 1.0 0.50000000 0.50000000 -0.45425762 1.0 0.50000000 0.50000000 -0.46188135 1.0 0.50000000 0.50000000 -0.46950508 1.0 0.50000000 0.50000000 -0.47712881 1.0 0.50000000 0.50000000 -0.48475254 1.0 0.50000000 0.50000000 -0.49237627 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0