! Pwscf input file created with ciftopw.py ! Compound: TiNi &control calculation = 'bands' prefix = 'TiNi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.8770478257900001 celldm(2) = 1.3408360128617365 celldm(3) = 3.9049206990352578 celldm(4) = -0.0727710353347096 celldm(5) = -0.0737409944477349 celldm(6) = -0.1029661436131211 nat = 12 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48684211 0.00000000 1.0 0.00000000 -0.47368421 0.00000000 1.0 0.00000000 -0.46052632 0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.43421053 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.40789474 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 -0.38157895 0.00000000 1.0 0.00000000 -0.36842105 0.00000000 1.0 0.00000000 -0.35526316 0.00000000 1.0 0.00000000 -0.34210526 0.00000000 1.0 0.00000000 -0.32894737 0.00000000 1.0 0.00000000 -0.31578947 0.00000000 1.0 0.00000000 -0.30263158 0.00000000 1.0 0.00000000 -0.28947368 0.00000000 1.0 0.00000000 -0.27631579 0.00000000 1.0 0.00000000 -0.26315789 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23684211 0.00000000 1.0 0.00000000 -0.22368421 0.00000000 1.0 0.00000000 -0.21052632 0.00000000 1.0 0.00000000 -0.19736842 0.00000000 1.0 0.00000000 -0.18421053 0.00000000 1.0 0.00000000 -0.17105263 0.00000000 1.0 0.00000000 -0.15789474 0.00000000 1.0 0.00000000 -0.14473684 -0.00000000 1.0 0.00000000 -0.13157895 0.00000000 1.0 0.00000000 -0.11842105 -0.00000000 1.0 0.00000000 -0.10526316 0.00000000 1.0 0.00000000 -0.09210526 -0.00000000 1.0 0.00000000 -0.07894737 0.00000000 1.0 0.00000000 -0.06578947 -0.00000000 1.0 0.00000000 -0.05263158 0.00000000 1.0 0.00000000 -0.03947368 -0.00000000 1.0 0.00000000 -0.02631579 0.00000000 1.0 0.00000000 -0.01315789 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 -0.00000000 1.0 0.01960784 0.00000000 -0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 -0.00000000 1.0 0.04901961 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.06862745 0.00000000 0.00000000 1.0 0.07843137 0.00000000 -0.00000000 1.0 0.08823529 0.00000000 -0.00000000 1.0 0.09803922 0.00000000 0.00000000 1.0 0.10784314 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.12745098 0.00000000 -0.00000000 1.0 0.13725490 0.00000000 0.00000000 1.0 0.14705882 -0.00000000 -0.00000000 1.0 0.15686275 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17647059 0.00000000 -0.00000000 1.0 0.18627451 0.00000000 -0.00000000 1.0 0.19607843 0.00000000 0.00000000 1.0 0.20588235 0.00000000 -0.00000000 1.0 0.21568627 0.00000000 0.00000000 1.0 0.22549020 0.00000000 -0.00000000 1.0 0.23529412 0.00000000 0.00000000 1.0 0.24509804 0.00000000 -0.00000000 1.0 0.25490196 0.00000000 -0.00000000 1.0 0.26470588 0.00000000 -0.00000000 1.0 0.27450980 0.00000000 0.00000000 1.0 0.28431373 0.00000000 -0.00000000 1.0 0.29411765 -0.00000000 -0.00000000 1.0 0.30392157 0.00000000 -0.00000000 1.0 0.31372549 0.00000000 -0.00000000 1.0 0.32352941 -0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34313725 0.00000000 0.00000000 1.0 0.35294118 0.00000000 -0.00000000 1.0 0.36274510 0.00000000 0.00000000 1.0 0.37254902 0.00000000 -0.00000000 1.0 0.38235294 0.00000000 -0.00000000 1.0 0.39215686 0.00000000 0.00000000 1.0 0.40196078 0.00000000 -0.00000000 1.0 0.41176471 0.00000000 -0.00000000 1.0 0.42156863 -0.00000000 -0.00000000 1.0 0.43137255 0.00000000 0.00000000 1.0 0.44117647 0.00000000 -0.00000000 1.0 0.45098039 0.00000000 -0.00000000 1.0 0.46078431 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.48039216 0.00000000 -0.00000000 1.0 0.49019608 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.49180328 -0.49180328 0.00000000 1.0 0.48360656 -0.48360656 -0.00000000 1.0 0.47540984 -0.47540984 -0.00000000 1.0 0.46721311 -0.46721311 -0.00000000 1.0 0.45901639 -0.45901639 -0.00000000 1.0 0.45081967 -0.45081967 -0.00000000 1.0 0.44262295 -0.44262295 -0.00000000 1.0 0.43442623 -0.43442623 -0.00000000 1.0 0.42622951 -0.42622951 0.00000000 1.0 0.41803279 -0.41803279 -0.00000000 1.0 0.40983607 -0.40983607 0.00000000 1.0 0.40163934 -0.40163934 0.00000000 1.0 0.39344262 -0.39344262 -0.00000000 1.0 0.38524590 -0.38524590 0.00000000 1.0 0.37704918 -0.37704918 0.00000000 1.0 0.36885246 -0.36885246 -0.00000000 1.0 0.36065574 -0.36065574 0.00000000 1.0 0.35245902 -0.35245902 0.00000000 1.0 0.34426230 -0.34426230 0.00000000 1.0 0.33606557 -0.33606557 -0.00000000 1.0 0.32786885 -0.32786885 -0.00000000 1.0 0.31967213 -0.31967213 0.00000000 1.0 0.31147541 -0.31147541 -0.00000000 1.0 0.30327869 -0.30327869 -0.00000000 1.0 0.29508197 -0.29508197 0.00000000 1.0 0.28688525 -0.28688525 -0.00000000 1.0 0.27868852 -0.27868852 -0.00000000 1.0 0.27049180 -0.27049180 0.00000000 1.0 0.26229508 -0.26229508 -0.00000000 1.0 0.25409836 -0.25409836 -0.00000000 1.0 0.24590164 -0.24590164 0.00000000 1.0 0.23770492 -0.23770492 -0.00000000 1.0 0.22950820 -0.22950820 0.00000000 1.0 0.22131148 -0.22131148 -0.00000000 1.0 0.21311475 -0.21311475 -0.00000000 1.0 0.20491803 -0.20491803 0.00000000 1.0 0.19672131 -0.19672131 -0.00000000 1.0 0.18852459 -0.18852459 0.00000000 1.0 0.18032787 -0.18032787 -0.00000000 1.0 0.17213115 -0.17213115 -0.00000000 1.0 0.16393443 -0.16393443 -0.00000000 1.0 0.15573770 -0.15573770 -0.00000000 1.0 0.14754098 -0.14754098 0.00000000 1.0 0.13934426 -0.13934426 0.00000000 1.0 0.13114754 -0.13114754 0.00000000 1.0 0.12295082 -0.12295082 -0.00000000 1.0 0.11475410 -0.11475410 -0.00000000 1.0 0.10655738 -0.10655738 0.00000000 1.0 0.09836066 -0.09836066 0.00000000 1.0 0.09016393 -0.09016393 0.00000000 1.0 0.08196721 -0.08196721 0.00000000 1.0 0.07377049 -0.07377049 0.00000000 1.0 0.06557377 -0.06557377 -0.00000000 1.0 0.05737705 -0.05737705 0.00000000 1.0 0.04918033 -0.04918033 0.00000000 1.0 0.04098361 -0.04098361 0.00000000 1.0 0.03278689 -0.03278689 -0.00000000 1.0 0.02459016 -0.02459016 -0.00000000 1.0 0.01639344 -0.01639344 0.00000000 1.0 0.00819672 -0.00819672 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00961538 0.00000000 0.00961538 1.0 -0.01923077 0.00000000 0.01923077 1.0 -0.02884615 0.00000000 0.02884615 1.0 -0.03846154 0.00000000 0.03846154 1.0 -0.04807692 0.00000000 0.04807692 1.0 -0.05769231 0.00000000 0.05769231 1.0 -0.06730769 -0.00000000 0.06730769 1.0 -0.07692308 0.00000000 0.07692308 1.0 -0.08653846 -0.00000000 0.08653846 1.0 -0.09615385 0.00000000 0.09615385 1.0 -0.10576923 0.00000000 0.10576923 1.0 -0.11538462 0.00000000 0.11538462 1.0 -0.12500000 0.00000000 0.12500000 1.0 -0.13461538 -0.00000000 0.13461538 1.0 -0.14423077 0.00000000 0.14423077 1.0 -0.15384615 0.00000000 0.15384615 1.0 -0.16346154 -0.00000000 0.16346154 1.0 -0.17307692 -0.00000000 0.17307692 1.0 -0.18269231 -0.00000000 0.18269231 1.0 -0.19230769 0.00000000 0.19230769 1.0 -0.20192308 0.00000000 0.20192308 1.0 -0.21153846 0.00000000 0.21153846 1.0 -0.22115385 0.00000000 0.22115385 1.0 -0.23076923 0.00000000 0.23076923 1.0 -0.24038462 0.00000000 0.24038462 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.25961538 0.00000000 0.25961538 1.0 -0.26923077 -0.00000000 0.26923077 1.0 -0.27884615 0.00000000 0.27884615 1.0 -0.28846154 0.00000000 0.28846154 1.0 -0.29807692 0.00000000 0.29807692 1.0 -0.30769231 0.00000000 0.30769231 1.0 -0.31730769 0.00000000 0.31730769 1.0 -0.32692308 -0.00000000 0.32692308 1.0 -0.33653846 0.00000000 0.33653846 1.0 -0.34615385 -0.00000000 0.34615385 1.0 -0.35576923 0.00000000 0.35576923 1.0 -0.36538462 -0.00000000 0.36538462 1.0 -0.37500000 0.00000000 0.37500000 1.0 -0.38461538 0.00000000 0.38461538 1.0 -0.39423077 0.00000000 0.39423077 1.0 -0.40384615 0.00000000 0.40384615 1.0 -0.41346154 0.00000000 0.41346154 1.0 -0.42307692 0.00000000 0.42307692 1.0 -0.43269231 0.00000000 0.43269231 1.0 -0.44230769 0.00000000 0.44230769 1.0 -0.45192308 0.00000000 0.45192308 1.0 -0.46153846 0.00000000 0.46153846 1.0 -0.47115385 0.00000000 0.47115385 1.0 -0.48076923 0.00000000 0.48076923 1.0 -0.49038462 -0.00000000 0.49038462 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.49253731 -0.49253731 0.49253731 1.0 -0.48507463 -0.48507463 0.48507463 1.0 -0.47761194 -0.47761194 0.47761194 1.0 -0.47014925 -0.47014925 0.47014925 1.0 -0.46268657 -0.46268657 0.46268657 1.0 -0.45522388 -0.45522388 0.45522388 1.0 -0.44776119 -0.44776119 0.44776119 1.0 -0.44029851 -0.44029851 0.44029851 1.0 -0.43283582 -0.43283582 0.43283582 1.0 -0.42537313 -0.42537313 0.42537313 1.0 -0.41791045 -0.41791045 0.41791045 1.0 -0.41044776 -0.41044776 0.41044776 1.0 -0.40298507 -0.40298507 0.40298507 1.0 -0.39552239 -0.39552239 0.39552239 1.0 -0.38805970 -0.38805970 0.38805970 1.0 -0.38059701 -0.38059701 0.38059701 1.0 -0.37313433 -0.37313433 0.37313433 1.0 -0.36567164 -0.36567164 0.36567164 1.0 -0.35820896 -0.35820896 0.35820896 1.0 -0.35074627 -0.35074627 0.35074627 1.0 -0.34328358 -0.34328358 0.34328358 1.0 -0.33582090 -0.33582090 0.33582090 1.0 -0.32835821 -0.32835821 0.32835821 1.0 -0.32089552 -0.32089552 0.32089552 1.0 -0.31343284 -0.31343284 0.31343284 1.0 -0.30597015 -0.30597015 0.30597015 1.0 -0.29850746 -0.29850746 0.29850746 1.0 -0.29104478 -0.29104478 0.29104478 1.0 -0.28358209 -0.28358209 0.28358209 1.0 -0.27611940 -0.27611940 0.27611940 1.0 -0.26865672 -0.26865672 0.26865672 1.0 -0.26119403 -0.26119403 0.26119403 1.0 -0.25373134 -0.25373134 0.25373134 1.0 -0.24626866 -0.24626866 0.24626866 1.0 -0.23880597 -0.23880597 0.23880597 1.0 -0.23134328 -0.23134328 0.23134328 1.0 -0.22388060 -0.22388060 0.22388060 1.0 -0.21641791 -0.21641791 0.21641791 1.0 -0.20895522 -0.20895522 0.20895522 1.0 -0.20149254 -0.20149254 0.20149254 1.0 -0.19402985 -0.19402985 0.19402985 1.0 -0.18656716 -0.18656716 0.18656716 1.0 -0.17910448 -0.17910448 0.17910448 1.0 -0.17164179 -0.17164179 0.17164179 1.0 -0.16417910 -0.16417910 0.16417910 1.0 -0.15671642 -0.15671642 0.15671642 1.0 -0.14925373 -0.14925373 0.14925373 1.0 -0.14179104 -0.14179104 0.14179104 1.0 -0.13432836 -0.13432836 0.13432836 1.0 -0.12686567 -0.12686567 0.12686567 1.0 -0.11940299 -0.11940299 0.11940299 1.0 -0.11194030 -0.11194030 0.11194030 1.0 -0.10447761 -0.10447761 0.10447761 1.0 -0.09701493 -0.09701493 0.09701493 1.0 -0.08955224 -0.08955224 0.08955224 1.0 -0.08208955 -0.08208955 0.08208955 1.0 -0.07462687 -0.07462687 0.07462687 1.0 -0.06716418 -0.06716418 0.06716418 1.0 -0.05970149 -0.05970149 0.05970149 1.0 -0.05223881 -0.05223881 0.05223881 1.0 -0.04477612 -0.04477612 0.04477612 1.0 -0.03731343 -0.03731343 0.03731343 1.0 -0.02985075 -0.02985075 0.02985075 1.0 -0.02238806 -0.02238806 0.02238806 1.0 -0.01492537 -0.01492537 0.01492537 1.0 -0.00746269 -0.00746269 0.00746269 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48750000 0.48750000 1.0 0.00000000 -0.47500000 0.47500000 1.0 0.00000000 -0.46250000 0.46250000 1.0 0.00000000 -0.45000000 0.45000000 1.0 0.00000000 -0.43750000 0.43750000 1.0 0.00000000 -0.42500000 0.42500000 1.0 0.00000000 -0.41250000 0.41250000 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38750000 0.38750000 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.36250000 0.36250000 1.0 0.00000000 -0.35000000 0.35000000 1.0 0.00000000 -0.33750000 0.33750000 1.0 0.00000000 -0.32500000 0.32500000 1.0 0.00000000 -0.31250000 0.31250000 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28750000 0.28750000 1.0 0.00000000 -0.27500000 0.27500000 1.0 0.00000000 -0.26250000 0.26250000 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23750000 0.23750000 1.0 0.00000000 -0.22500000 0.22500000 1.0 0.00000000 -0.21250000 0.21250000 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18750000 0.18750000 1.0 0.00000000 -0.17500000 0.17500000 1.0 0.00000000 -0.16250000 0.16250000 1.0 0.00000000 -0.15000000 0.15000000 1.0 0.00000000 -0.13750000 0.13750000 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.11250000 0.11250000 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08750000 0.08750000 1.0 0.00000000 -0.07500000 0.07500000 1.0 0.00000000 -0.06250000 0.06250000 1.0 0.00000000 -0.05000000 0.05000000 1.0 0.00000000 -0.03750000 0.03750000 1.0 0.00000000 -0.02500000 0.02500000 1.0 0.00000000 -0.01250000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0