! Pwscf input file created with pymatgen.py ! Compound: TiSi2 &control calculation = 'bands' prefix = 'TiSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2377538605266967 celldm(2) = 0.8244538318496297 celldm(3) = 0.8037604749808634 celldm(4) = 0.2457922229285050 celldm(5) = 0.6011161349486192 celldm(6) = 0.6268957580020121 nat = 6 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 427 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.01282051 1.0 0.02564103 0.00000000 0.02564103 1.0 0.03846154 0.00000000 0.03846154 1.0 0.05128205 0.00000000 0.05128205 1.0 0.06410256 0.00000000 0.06410256 1.0 0.07692308 0.00000000 0.07692308 1.0 0.08974359 0.00000000 0.08974359 1.0 0.10256410 0.00000000 0.10256410 1.0 0.11538462 0.00000000 0.11538462 1.0 0.12820513 0.00000000 0.12820513 1.0 0.14102564 0.00000000 0.14102564 1.0 0.15384615 0.00000000 0.15384615 1.0 0.16666667 0.00000000 0.16666667 1.0 0.17948718 0.00000000 0.17948718 1.0 0.19230769 0.00000000 0.19230769 1.0 0.20512821 0.00000000 0.20512821 1.0 0.21794872 0.00000000 0.21794872 1.0 0.23076923 0.00000000 0.23076923 1.0 0.24358974 0.00000000 0.24358974 1.0 0.25641026 0.00000000 0.25641026 1.0 0.26923077 0.00000000 0.26923077 1.0 0.28205128 0.00000000 0.28205128 1.0 0.29487179 0.00000000 0.29487179 1.0 0.30769231 0.00000000 0.30769231 1.0 0.32051282 0.00000000 0.32051282 1.0 0.33333333 0.00000000 0.33333333 1.0 0.34615385 0.00000000 0.34615385 1.0 0.35897436 0.00000000 0.35897436 1.0 0.37179487 0.00000000 0.37179487 1.0 0.38461538 0.00000000 0.38461538 1.0 0.39743590 0.00000000 0.39743590 1.0 0.41025641 0.00000000 0.41025641 1.0 0.42307692 0.00000000 0.42307692 1.0 0.43589744 0.00000000 0.43589744 1.0 0.44871795 0.00000000 0.44871795 1.0 0.46153846 0.00000000 0.46153846 1.0 0.47435897 0.00000000 0.47435897 1.0 0.48717949 0.00000000 0.48717949 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.51351351 0.01351351 0.50000000 1.0 0.52702703 0.02702703 0.50000000 1.0 0.54054054 0.04054054 0.50000000 1.0 0.55405405 0.05405405 0.50000000 1.0 0.56756757 0.06756757 0.50000000 1.0 0.58108108 0.08108108 0.50000000 1.0 0.59459459 0.09459459 0.50000000 1.0 0.60810811 0.10810811 0.50000000 1.0 0.62162162 0.12162162 0.50000000 1.0 0.63513514 0.13513514 0.50000000 1.0 0.64864865 0.14864865 0.50000000 1.0 0.66216216 0.16216216 0.50000000 1.0 0.67567568 0.17567568 0.50000000 1.0 0.68918919 0.18918919 0.50000000 1.0 0.70270270 0.20270270 0.50000000 1.0 0.71621622 0.21621622 0.50000000 1.0 0.72972973 0.22972973 0.50000000 1.0 0.74324324 0.24324324 0.50000000 1.0 0.75675676 0.25675676 0.50000000 1.0 0.77027027 0.27027027 0.50000000 1.0 0.78378378 0.28378378 0.50000000 1.0 0.79729730 0.29729730 0.50000000 1.0 0.81081081 0.31081081 0.50000000 1.0 0.82432432 0.32432432 0.50000000 1.0 0.83783784 0.33783784 0.50000000 1.0 0.85135135 0.35135135 0.50000000 1.0 0.86486486 0.36486486 0.50000000 1.0 0.87837838 0.37837838 0.50000000 1.0 0.89189189 0.39189189 0.50000000 1.0 0.90540541 0.40540541 0.50000000 1.0 0.91891892 0.41891892 0.50000000 1.0 0.93243243 0.43243243 0.50000000 1.0 0.94594595 0.44594595 0.50000000 1.0 0.95945946 0.45945946 0.50000000 1.0 0.97297297 0.47297297 0.50000000 1.0 0.98648649 0.48648649 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98717949 0.50000000 0.48717949 1.0 0.97435897 0.50000000 0.47435897 1.0 0.96153846 0.50000000 0.46153846 1.0 0.94871795 0.50000000 0.44871795 1.0 0.93589744 0.50000000 0.43589744 1.0 0.92307692 0.50000000 0.42307692 1.0 0.91025641 0.50000000 0.41025641 1.0 0.89743590 0.50000000 0.39743590 1.0 0.88461538 0.50000000 0.38461538 1.0 0.87179487 0.50000000 0.37179487 1.0 0.85897436 0.50000000 0.35897436 1.0 0.84615385 0.50000000 0.34615385 1.0 0.83333333 0.50000000 0.33333333 1.0 0.82051282 0.50000000 0.32051282 1.0 0.80769231 0.50000000 0.30769231 1.0 0.79487179 0.50000000 0.29487179 1.0 0.78205128 0.50000000 0.28205128 1.0 0.76923077 0.50000000 0.26923077 1.0 0.75641026 0.50000000 0.25641026 1.0 0.74358974 0.50000000 0.24358974 1.0 0.73076923 0.50000000 0.23076923 1.0 0.71794872 0.50000000 0.21794872 1.0 0.70512821 0.50000000 0.20512821 1.0 0.69230769 0.50000000 0.19230769 1.0 0.67948718 0.50000000 0.17948718 1.0 0.66666667 0.50000000 0.16666667 1.0 0.65384615 0.50000000 0.15384615 1.0 0.64102564 0.50000000 0.14102564 1.0 0.62820513 0.50000000 0.12820513 1.0 0.61538462 0.50000000 0.11538462 1.0 0.60256410 0.50000000 0.10256410 1.0 0.58974359 0.50000000 0.08974359 1.0 0.57692308 0.50000000 0.07692308 1.0 0.56410256 0.50000000 0.06410256 1.0 0.55128205 0.50000000 0.05128205 1.0 0.53846154 0.50000000 0.03846154 1.0 0.52564103 0.50000000 0.02564103 1.0 0.51282051 0.50000000 0.01282051 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48648649 0.48648649 0.00000000 1.0 0.47297297 0.47297297 0.00000000 1.0 0.45945946 0.45945946 0.00000000 1.0 0.44594595 0.44594595 0.00000000 1.0 0.43243243 0.43243243 0.00000000 1.0 0.41891892 0.41891892 0.00000000 1.0 0.40540541 0.40540541 0.00000000 1.0 0.39189189 0.39189189 0.00000000 1.0 0.37837838 0.37837838 0.00000000 1.0 0.36486486 0.36486486 0.00000000 1.0 0.35135135 0.35135135 0.00000000 1.0 0.33783784 0.33783784 0.00000000 1.0 0.32432432 0.32432432 0.00000000 1.0 0.31081081 0.31081081 0.00000000 1.0 0.29729730 0.29729730 0.00000000 1.0 0.28378378 0.28378378 0.00000000 1.0 0.27027027 0.27027027 0.00000000 1.0 0.25675676 0.25675676 0.00000000 1.0 0.24324324 0.24324324 0.00000000 1.0 0.22972973 0.22972973 0.00000000 1.0 0.21621622 0.21621622 0.00000000 1.0 0.20270270 0.20270270 0.00000000 1.0 0.18918919 0.18918919 0.00000000 1.0 0.17567568 0.17567568 0.00000000 1.0 0.16216216 0.16216216 0.00000000 1.0 0.14864865 0.14864865 0.00000000 1.0 0.13513514 0.13513514 0.00000000 1.0 0.12162162 0.12162162 0.00000000 1.0 0.10810811 0.10810811 0.00000000 1.0 0.09459459 0.09459459 0.00000000 1.0 0.08108108 0.08108108 0.00000000 1.0 0.06756757 0.06756757 0.00000000 1.0 0.05405405 0.05405405 0.00000000 1.0 0.04054054 0.04054054 0.00000000 1.0 0.02702703 0.02702703 0.00000000 1.0 0.01351351 0.01351351 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00751023 0.00751023 1.0 0.00000000 0.01502046 0.01502046 1.0 0.00000000 0.02253069 0.02253069 1.0 0.00000000 0.03004092 0.03004092 1.0 0.00000000 0.03755115 0.03755115 1.0 0.00000000 0.04506138 0.04506138 1.0 0.00000000 0.05257161 0.05257161 1.0 0.00000000 0.06008184 0.06008184 1.0 0.00000000 0.06759207 0.06759207 1.0 0.00000000 0.07510230 0.07510230 1.0 0.00000000 0.08261253 0.08261253 1.0 0.00000000 0.09012275 0.09012275 1.0 0.00000000 0.09763298 0.09763298 1.0 0.00000000 0.10514321 0.10514321 1.0 0.00000000 0.11265344 0.11265344 1.0 0.00000000 0.12016367 0.12016367 1.0 0.00000000 0.12767390 0.12767390 1.0 0.00000000 0.13518413 0.13518413 1.0 0.00000000 0.14269436 0.14269436 1.0 0.00000000 0.15020459 0.15020459 1.0 0.00000000 0.15771482 0.15771482 1.0 0.00000000 0.16522505 0.16522505 1.0 0.00000000 0.17273528 0.17273528 1.0 0.00000000 0.18024551 0.18024551 1.0 0.00000000 0.18775574 0.18775574 1.0 0.00000000 0.19526597 0.19526597 1.0 0.00000000 0.20277620 0.20277620 1.0 0.00000000 0.21028643 0.21028643 1.0 0.00000000 0.21779666 0.21779666 1.0 0.00000000 0.22530689 0.22530689 1.0 0.00000000 0.23281712 0.23281712 1.0 0.00000000 0.24032735 0.24032735 1.0 0.00000000 0.24783758 0.24783758 1.0 0.00000000 0.25534780 0.25534780 1.0 0.00000000 0.26285803 0.26285803 1.0 0.00000000 0.27036826 0.27036826 1.0 0.00000000 0.27787849 0.27787849 1.0 0.00000000 0.28538872 0.28538872 1.0 0.00000000 0.29289895 0.29289895 1.0 0.00000000 0.30040918 0.30040918 1.0 0.00000000 0.30791941 0.30791941 1.0 0.00000000 0.31542964 0.31542964 1.0 0.00000000 0.32293987 0.32293987 1.0 0.00000000 0.33045010 0.33045010 1.0 0.00000000 0.33796033 0.33796033 1.0 0.00000000 0.34547056 0.34547056 1.0 0.00000000 0.35298079 0.35298079 1.0 0.00000000 0.36049102 0.36049102 1.0 0.00000000 0.36800125 0.36800125 1.0 0.00000000 0.37551148 0.37551148 1.0 0.00000000 0.38302171 0.38302171 1.0 0.00000000 0.39053194 0.39053194 1.0 0.00000000 0.39804217 0.39804217 1.0 0.00000000 0.40555240 0.40555240 1.0 0.00000000 0.41306263 0.41306263 1.0 0.00000000 0.41306263 0.41306263 1.0 0.01136364 0.40923179 0.42059543 1.0 0.02272727 0.40540096 0.42812823 1.0 0.03409091 0.40157012 0.43566103 1.0 0.04545455 0.39773929 0.44319383 1.0 0.05681818 0.39390845 0.45072663 1.0 0.06818182 0.39007762 0.45825943 1.0 0.07954545 0.38624678 0.46579224 1.0 0.09090909 0.38241595 0.47332504 1.0 0.10227273 0.37858511 0.48085784 1.0 0.11363636 0.37475428 0.48839064 1.0 0.12500000 0.37092344 0.49592344 1.0 0.13636364 0.36709261 0.50345624 1.0 0.14772727 0.36326177 0.51098905 1.0 0.15909091 0.35943094 0.51852185 1.0 0.17045455 0.35560010 0.52605465 1.0 0.18181818 0.35176927 0.53358745 1.0 0.19318182 0.34793843 0.54112025 1.0 0.20454545 0.34410760 0.54865305 1.0 0.21590909 0.34027676 0.55618586 1.0 0.22727273 0.33644593 0.56371866 1.0 0.23863636 0.33261509 0.57125146 1.0 0.25000000 0.32878426 0.57878426 1.0 0.26136364 0.32495343 0.58631706 1.0 0.27272727 0.32112259 0.59384986 1.0 0.28409091 0.31729176 0.60138266 1.0 0.29545455 0.31346092 0.60891547 1.0 0.30681818 0.30963009 0.61644827 1.0 0.31818182 0.30579925 0.62398107 1.0 0.32954545 0.30196842 0.63151387 1.0 0.34090909 0.29813758 0.63904667 1.0 0.35227273 0.29430675 0.64657947 1.0 0.36363636 0.29047591 0.65411228 1.0 0.37500000 0.28664508 0.66164508 1.0 0.38636364 0.28281424 0.66917788 1.0 0.39772727 0.27898341 0.67671068 1.0 0.40909091 0.27515257 0.68424348 1.0 0.42045455 0.27132174 0.69177628 1.0 0.43181818 0.26749090 0.69930909 1.0 0.44318182 0.26366007 0.70684189 1.0 0.45454545 0.25982923 0.71437469 1.0 0.46590909 0.25599840 0.72190749 1.0 0.47727273 0.25216756 0.72944029 1.0 0.48863636 0.24833673 0.73697309 1.0 0.50000000 0.24450590 0.74450590 1.0 0.50000000 0.24450590 0.74450590 1.0 0.50000000 0.23709663 0.73709663 1.0 0.50000000 0.22968736 0.72968736 1.0 0.50000000 0.22227809 0.72227809 1.0 0.50000000 0.21486882 0.71486882 1.0 0.50000000 0.20745955 0.70745955 1.0 0.50000000 0.20005028 0.70005028 1.0 0.50000000 0.19264101 0.69264101 1.0 0.50000000 0.18523174 0.68523174 1.0 0.50000000 0.17782247 0.67782247 1.0 0.50000000 0.17041320 0.67041320 1.0 0.50000000 0.16300393 0.66300393 1.0 0.50000000 0.15559466 0.65559466 1.0 0.50000000 0.14818539 0.64818539 1.0 0.50000000 0.14077612 0.64077612 1.0 0.50000000 0.13336685 0.63336685 1.0 0.50000000 0.12595758 0.62595758 1.0 0.50000000 0.11854831 0.61854831 1.0 0.50000000 0.11113904 0.61113904 1.0 0.50000000 0.10372977 0.60372977 1.0 0.50000000 0.09632050 0.59632050 1.0 0.50000000 0.08891123 0.58891123 1.0 0.50000000 0.08150197 0.58150197 1.0 0.50000000 0.07409270 0.57409270 1.0 0.50000000 0.06668343 0.56668343 1.0 0.50000000 0.05927416 0.55927416 1.0 0.50000000 0.05186489 0.55186489 1.0 0.50000000 0.04445562 0.54445562 1.0 0.50000000 0.03704635 0.53704635 1.0 0.50000000 0.02963708 0.52963708 1.0 0.50000000 0.02222781 0.52222781 1.0 0.50000000 0.01481854 0.51481854 1.0 0.50000000 0.00740927 0.50740927 1.0 0.50000000 0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50724478 0.50724478 1.0 1.00000000 0.51448956 0.51448956 1.0 1.00000000 0.52173434 0.52173434 1.0 1.00000000 0.52897912 0.52897912 1.0 1.00000000 0.53622391 0.53622391 1.0 1.00000000 0.54346869 0.54346869 1.0 1.00000000 0.55071347 0.55071347 1.0 1.00000000 0.55795825 0.55795825 1.0 1.00000000 0.56520303 0.56520303 1.0 1.00000000 0.57244781 0.57244781 1.0 1.00000000 0.57969259 0.57969259 1.0 1.00000000 0.58693737 0.58693737 1.0 0.00000000 0.41306263 0.41306263 1.0 0.01162791 0.42102615 0.40939824 1.0 0.02325581 0.42898967 0.40573386 1.0 0.03488372 0.43695319 0.40206947 1.0 0.04651163 0.44491672 0.39840509 1.0 0.05813953 0.45288024 0.39474070 1.0 0.06976744 0.46084376 0.39107632 1.0 0.08139535 0.46880728 0.38741194 1.0 0.09302326 0.47677081 0.38374755 1.0 0.10465116 0.48473433 0.38008317 1.0 0.11627907 0.49269785 0.37641878 1.0 0.12790698 0.50066138 0.37275440 1.0 0.13953488 0.50862490 0.36909001 1.0 0.15116279 0.51658842 0.36542563 1.0 0.16279070 0.52455194 0.36176125 1.0 0.17441860 0.53251547 0.35809686 1.0 0.18604651 0.54047899 0.35443248 1.0 0.19767442 0.54844251 0.35076809 1.0 0.20930233 0.55640604 0.34710371 1.0 0.22093023 0.56436956 0.34343933 1.0 0.23255814 0.57233308 0.33977494 1.0 0.24418605 0.58029660 0.33611056 1.0 0.25581395 0.58826013 0.33244617 1.0 0.26744186 0.59622365 0.32878179 1.0 0.27906977 0.60418717 0.32511740 1.0 0.29069767 0.61215069 0.32145302 1.0 0.30232558 0.62011422 0.31778864 1.0 0.31395349 0.62807774 0.31412425 1.0 0.32558140 0.63604126 0.31045987 1.0 0.33720930 0.64400479 0.30679548 1.0 0.34883721 0.65196831 0.30313110 1.0 0.36046512 0.65993183 0.29946672 1.0 0.37209302 0.66789535 0.29580233 1.0 0.38372093 0.67585888 0.29213795 1.0 0.39534884 0.68382240 0.28847356 1.0 0.40697674 0.69178592 0.28480918 1.0 0.41860465 0.69974945 0.28114479 1.0 0.43023256 0.70771297 0.27748041 1.0 0.44186047 0.71567649 0.27381603 1.0 0.45348837 0.72364001 0.27015164 1.0 0.46511628 0.73160354 0.26648726 1.0 0.47674419 0.73956706 0.26282287 1.0 0.48837209 0.74753058 0.25915849 1.0 0.50000000 0.75549410 0.25549410 1.0 0.50000000 0.75549410 0.25549410 1.0 0.50000000 0.74797957 0.24797957 1.0 0.50000000 0.74046504 0.24046504 1.0 0.50000000 0.73295051 0.23295051 1.0 0.50000000 0.72543597 0.22543597 1.0 0.50000000 0.71792144 0.21792144 1.0 0.50000000 0.71040691 0.21040691 1.0 0.50000000 0.70289238 0.20289238 1.0 0.50000000 0.69537784 0.19537784 1.0 0.50000000 0.68786331 0.18786331 1.0 0.50000000 0.68034878 0.18034878 1.0 0.50000000 0.67283425 0.17283425 1.0 0.50000000 0.66531971 0.16531971 1.0 0.50000000 0.65780518 0.15780518 1.0 0.50000000 0.65029065 0.15029065 1.0 0.50000000 0.64277612 0.14277612 1.0 0.50000000 0.63526158 0.13526158 1.0 0.50000000 0.62774705 0.12774705 1.0 0.50000000 0.62023252 0.12023252 1.0 0.50000000 0.61271799 0.11271799 1.0 0.50000000 0.60520345 0.10520345 1.0 0.50000000 0.59768892 0.09768892 1.0 0.50000000 0.59017439 0.09017439 1.0 0.50000000 0.58265986 0.08265986 1.0 0.50000000 0.57514532 0.07514532 1.0 0.50000000 0.56763079 0.06763079 1.0 0.50000000 0.56011626 0.06011626 1.0 0.50000000 0.55260173 0.05260173 1.0 0.50000000 0.54508719 0.04508719 1.0 0.50000000 0.53757266 0.03757266 1.0 0.50000000 0.53005813 0.03005813 1.0 0.50000000 0.52254360 0.02254360 1.0 0.50000000 0.51502906 0.01502906 1.0 0.50000000 0.50751453 0.00751453 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48837209 0.48837209 0.48837209 1.0 0.47674419 0.47674419 0.47674419 1.0 0.46511628 0.46511628 0.46511628 1.0 0.45348837 0.45348837 0.45348837 1.0 0.44186047 0.44186047 0.44186047 1.0 0.43023256 0.43023256 0.43023256 1.0 0.41860465 0.41860465 0.41860465 1.0 0.40697674 0.40697674 0.40697674 1.0 0.39534884 0.39534884 0.39534884 1.0 0.38372093 0.38372093 0.38372093 1.0 0.37209302 0.37209302 0.37209302 1.0 0.36046512 0.36046512 0.36046512 1.0 0.34883721 0.34883721 0.34883721 1.0 0.33720930 0.33720930 0.33720930 1.0 0.32558140 0.32558140 0.32558140 1.0 0.31395349 0.31395349 0.31395349 1.0 0.30232558 0.30232558 0.30232558 1.0 0.29069767 0.29069767 0.29069767 1.0 0.27906977 0.27906977 0.27906977 1.0 0.26744186 0.26744186 0.26744186 1.0 0.25581395 0.25581395 0.25581395 1.0 0.24418605 0.24418605 0.24418605 1.0 0.23255814 0.23255814 0.23255814 1.0 0.22093023 0.22093023 0.22093023 1.0 0.20930233 0.20930233 0.20930233 1.0 0.19767442 0.19767442 0.19767442 1.0 0.18604651 0.18604651 0.18604651 1.0 0.17441860 0.17441860 0.17441860 1.0 0.16279070 0.16279070 0.16279070 1.0 0.15116279 0.15116279 0.15116279 1.0 0.13953488 0.13953488 0.13953488 1.0 0.12790698 0.12790698 0.12790698 1.0 0.11627907 0.11627907 0.11627907 1.0 0.10465116 0.10465116 0.10465116 1.0 0.09302326 0.09302326 0.09302326 1.0 0.08139535 0.08139535 0.08139535 1.0 0.06976744 0.06976744 0.06976744 1.0 0.05813953 0.05813953 0.05813953 1.0 0.04651163 0.04651163 0.04651163 1.0 0.03488372 0.03488372 0.03488372 1.0 0.02325581 0.02325581 0.02325581 1.0 0.01162791 0.01162791 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0