! Pwscf input file created with ciftopw.py ! Compound: Li2CuSn2 &control calculation = 'bands' prefix = 'Li2CuSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.2689103692432262 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.9057945166724638 celldm(5) = -0.9057945166724638 celldm(6) = 0.8115890333449276 nat = 10 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.00980392 1.0 -0.00000000 -0.00000000 0.01960784 1.0 -0.00000000 -0.00000000 0.02941176 1.0 -0.00000000 -0.00000000 0.03921569 1.0 -0.00000000 -0.00000000 0.04901961 1.0 -0.00000000 -0.00000000 0.05882353 1.0 -0.00000000 -0.00000000 0.06862745 1.0 -0.00000000 -0.00000000 0.07843137 1.0 -0.00000000 -0.00000000 0.08823529 1.0 -0.00000000 -0.00000000 0.09803922 1.0 0.00000000 -0.00000000 0.10784314 1.0 -0.00000000 -0.00000000 0.11764706 1.0 0.00000000 -0.00000000 0.12745098 1.0 -0.00000000 -0.00000000 0.13725490 1.0 -0.00000000 -0.00000000 0.14705882 1.0 -0.00000000 -0.00000000 0.15686275 1.0 -0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17647059 1.0 -0.00000000 -0.00000000 0.18627451 1.0 -0.00000000 -0.00000000 0.19607843 1.0 -0.00000000 -0.00000000 0.20588235 1.0 0.00000000 -0.00000000 0.21568627 1.0 -0.00000000 -0.00000000 0.22549020 1.0 -0.00000000 -0.00000000 0.23529412 1.0 -0.00000000 -0.00000000 0.24509804 1.0 0.00000000 -0.00000000 0.25490196 1.0 0.00000000 -0.00000000 0.26470588 1.0 -0.00000000 -0.00000000 0.27450980 1.0 -0.00000000 -0.00000000 0.28431373 1.0 -0.00000000 -0.00000000 0.29411765 1.0 -0.00000000 -0.00000000 0.30392157 1.0 -0.00000000 -0.00000000 0.31372549 1.0 -0.00000000 -0.00000000 0.32352941 1.0 -0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34313725 1.0 -0.00000000 -0.00000000 0.35294118 1.0 -0.00000000 -0.00000000 0.36274510 1.0 -0.00000000 -0.00000000 0.37254902 1.0 -0.00000000 -0.00000000 0.38235294 1.0 -0.00000000 -0.00000000 0.39215686 1.0 -0.00000000 -0.00000000 0.40196078 1.0 -0.00000000 -0.00000000 0.41176471 1.0 -0.00000000 -0.00000000 0.42156863 1.0 0.00000000 -0.00000000 0.43137255 1.0 0.00000000 -0.00000000 0.44117647 1.0 -0.00000000 -0.00000000 0.45098039 1.0 0.00000000 -0.00000000 0.46078431 1.0 -0.00000000 -0.00000000 0.47058824 1.0 -0.00000000 -0.00000000 0.48039216 1.0 -0.00000000 -0.00000000 0.49019608 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00866693 0.00866693 0.50000000 1.0 -0.01733386 0.01733386 0.50000000 1.0 -0.02600079 0.02600079 0.50000000 1.0 -0.02600079 0.02600079 0.50000000 1.0 -0.03297136 0.03297136 0.49302942 1.0 -0.03994194 0.03994194 0.48605885 1.0 -0.04691252 0.04691252 0.47908827 1.0 -0.05388309 0.05388309 0.47211769 1.0 -0.06085367 0.06085367 0.46514712 1.0 -0.06782425 0.06782425 0.45817654 1.0 -0.07479482 0.07479482 0.45120596 1.0 -0.08176540 0.08176540 0.44423539 1.0 -0.08873598 0.08873598 0.43726481 1.0 -0.09570655 0.09570655 0.43029423 1.0 -0.10267713 0.10267713 0.42332366 1.0 -0.10964771 0.10964771 0.41635308 1.0 -0.11661828 0.11661828 0.40938250 1.0 -0.12358886 0.12358886 0.40241193 1.0 -0.13055944 0.13055944 0.39544135 1.0 -0.13753001 0.13753001 0.38847077 1.0 -0.14450059 0.14450059 0.38150020 1.0 -0.15147117 0.15147117 0.37452962 1.0 -0.15844174 0.15844174 0.36755904 1.0 -0.16541232 0.16541232 0.36058847 1.0 -0.17238290 0.17238290 0.35361789 1.0 -0.17935347 0.17935347 0.34664731 1.0 -0.18632405 0.18632405 0.33967674 1.0 -0.19329463 0.19329463 0.33270616 1.0 -0.20026520 0.20026520 0.32573558 1.0 -0.20723578 0.20723578 0.31876501 1.0 -0.21420636 0.21420636 0.31179443 1.0 -0.22117693 0.22117693 0.30482385 1.0 -0.22814751 0.22814751 0.29785328 1.0 -0.23511809 0.23511809 0.29088270 1.0 -0.24208866 0.24208866 0.28391212 1.0 -0.24905924 0.24905924 0.27694155 1.0 -0.25602982 0.25602982 0.26997097 1.0 -0.26300039 0.26300039 0.26300039 1.0 -0.26300039 0.26300039 0.26300039 1.0 -0.25607933 0.25607933 0.25607933 1.0 -0.24915827 0.24915827 0.24915827 1.0 -0.24223720 0.24223720 0.24223720 1.0 -0.23531614 0.23531614 0.23531614 1.0 -0.22839508 0.22839508 0.22839508 1.0 -0.22147402 0.22147402 0.22147402 1.0 -0.21455295 0.21455295 0.21455295 1.0 -0.20763189 0.20763189 0.20763189 1.0 -0.20071083 0.20071083 0.20071083 1.0 -0.19378976 0.19378976 0.19378976 1.0 -0.18686870 0.18686870 0.18686870 1.0 -0.17994764 0.17994764 0.17994764 1.0 -0.17302657 0.17302657 0.17302657 1.0 -0.16610551 0.16610551 0.16610551 1.0 -0.15918445 0.15918445 0.15918445 1.0 -0.15226339 0.15226339 0.15226339 1.0 -0.14534232 0.14534232 0.14534232 1.0 -0.13842126 0.13842126 0.13842126 1.0 -0.13150020 0.13150020 0.13150020 1.0 -0.12457913 0.12457913 0.12457913 1.0 -0.11765807 0.11765807 0.11765807 1.0 -0.11073701 0.11073701 0.11073701 1.0 -0.10381594 0.10381594 0.10381594 1.0 -0.09689488 0.09689488 0.09689488 1.0 -0.08997382 0.08997382 0.08997382 1.0 -0.08305276 0.08305276 0.08305276 1.0 -0.07613169 0.07613169 0.07613169 1.0 -0.06921063 0.06921063 0.06921063 1.0 -0.06228957 0.06228957 0.06228957 1.0 -0.05536850 0.05536850 0.05536850 1.0 -0.04844744 0.04844744 0.04844744 1.0 -0.04152638 0.04152638 0.04152638 1.0 -0.03460531 0.03460531 0.03460531 1.0 -0.02768425 0.02768425 0.02768425 1.0 -0.02076319 0.02076319 0.02076319 1.0 -0.01384213 0.01384213 0.01384213 1.0 -0.00692106 0.00692106 0.00692106 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02941176 0.02941176 -0.02941176 1.0 0.05882353 0.05882353 -0.05882353 1.0 0.08823529 0.08823529 -0.08823529 1.0 0.11764706 0.11764706 -0.11764706 1.0 0.14705882 0.14705882 -0.14705882 1.0 0.17647059 0.17647059 -0.17647059 1.0 0.20588235 0.20588235 -0.20588235 1.0 0.23529412 0.23529412 -0.23529412 1.0 0.26470588 0.26470588 -0.26470588 1.0 0.29411765 0.29411765 -0.29411765 1.0 0.32352941 0.32352941 -0.32352941 1.0 0.35294118 0.35294118 -0.35294118 1.0 0.38235294 0.38235294 -0.38235294 1.0 0.41176471 0.41176471 -0.41176471 1.0 0.44117647 0.44117647 -0.44117647 1.0 0.47058824 0.47058824 -0.47058824 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49302942 0.50697058 -0.49302942 1.0 0.48605885 0.51394115 -0.48605885 1.0 0.47908827 0.52091173 -0.47908827 1.0 0.47211769 0.52788231 -0.47211769 1.0 0.46514712 0.53485288 -0.46514712 1.0 0.45817654 0.54182346 -0.45817654 1.0 0.45120596 0.54879404 -0.45120596 1.0 0.44423539 0.55576461 -0.44423539 1.0 0.43726481 0.56273519 -0.43726481 1.0 0.43029423 0.56970577 -0.43029423 1.0 0.42332366 0.57667634 -0.42332366 1.0 0.41635308 0.58364692 -0.41635308 1.0 0.40938250 0.59061750 -0.40938250 1.0 0.40241193 0.59758807 -0.40241193 1.0 0.39544135 0.60455865 -0.39544135 1.0 0.38847077 0.61152923 -0.38847077 1.0 0.38150020 0.61849980 -0.38150020 1.0 0.37452962 0.62547038 -0.37452962 1.0 0.36755904 0.63244096 -0.36755904 1.0 0.36058847 0.63941153 -0.36058847 1.0 0.35361789 0.64638211 -0.35361789 1.0 0.34664731 0.65335269 -0.34664731 1.0 0.33967674 0.66032326 -0.33967674 1.0 0.33270616 0.66729384 -0.33270616 1.0 0.32573558 0.67426442 -0.32573558 1.0 0.31876501 0.68123499 -0.31876501 1.0 0.31179443 0.68820557 -0.31179443 1.0 0.30482385 0.69517615 -0.30482385 1.0 0.29785328 0.70214672 -0.29785328 1.0 0.29088270 0.70911730 -0.29088270 1.0 0.28391212 0.71608788 -0.28391212 1.0 0.27694155 0.72305845 -0.27694155 1.0 0.26997097 0.73002903 -0.26997097 1.0 0.26300039 0.73699961 -0.26300039 1.0 0.26300039 0.73699961 -0.26300039 1.0 0.23377813 0.71066632 -0.23377813 1.0 0.20455586 0.68433303 -0.20455586 1.0 0.17533360 0.65799974 -0.17533360 1.0 0.14611133 0.63166645 -0.14611133 1.0 0.11688906 0.60533316 -0.11688906 1.0 0.08766680 0.57899987 -0.08766680 1.0 0.05844453 0.55266658 -0.05844453 1.0 0.02922227 0.52633329 -0.02922227 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00694444 0.49305556 0.00694444 1.0 0.01388889 0.48611111 0.01388889 1.0 0.02083333 0.47916667 0.02083333 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03472222 0.46527778 0.03472222 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04861111 0.45138889 0.04861111 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06250000 0.43750000 0.06250000 1.0 0.06944444 0.43055556 0.06944444 1.0 0.07638889 0.42361111 0.07638889 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09027778 0.40972222 0.09027778 1.0 0.09722222 0.40277778 0.09722222 1.0 0.10416667 0.39583333 0.10416667 1.0 0.11111111 0.38888889 0.11111111 1.0 0.11805556 0.38194444 0.11805556 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13194444 0.36805556 0.13194444 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14583333 0.35416667 0.14583333 1.0 0.15277778 0.34722222 0.15277778 1.0 0.15972222 0.34027778 0.15972222 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17361111 0.32638889 0.17361111 1.0 0.18055556 0.31944444 0.18055556 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20138889 0.29861111 0.20138889 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21527778 0.28472222 0.21527778 1.0 0.22222222 0.27777778 0.22222222 1.0 0.22916667 0.27083333 0.22916667 1.0 0.23611111 0.26388889 0.23611111 1.0 0.24305556 0.25694444 0.24305556 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27777778 0.27777778 0.21933325 1.0 0.30555556 0.30555556 0.18866649 1.0 0.33333333 0.33333333 0.15799974 1.0 0.36111111 0.36111111 0.12733298 1.0 0.38888889 0.38888889 0.09666623 1.0 0.41666667 0.41666667 0.06599947 1.0 0.44444444 0.44444444 0.03533272 1.0 0.47222222 0.47222222 0.00466597 1.0 0.50000000 0.50000000 -0.02600079 1.0 0.50000000 0.50000000 -0.02600079 1.0 0.50000000 0.50000000 -0.03587577 1.0 0.50000000 0.50000000 -0.04575075 1.0 0.50000000 0.50000000 -0.05562574 1.0 0.50000000 0.50000000 -0.06550072 1.0 0.50000000 0.50000000 -0.07537571 1.0 0.50000000 0.50000000 -0.08525069 1.0 0.50000000 0.50000000 -0.09512567 1.0 0.50000000 0.50000000 -0.10500066 1.0 0.50000000 0.50000000 -0.11487564 1.0 0.50000000 0.50000000 -0.12475062 1.0 0.50000000 0.50000000 -0.13462561 1.0 0.50000000 0.50000000 -0.14450059 1.0 0.50000000 0.50000000 -0.15437557 1.0 0.50000000 0.50000000 -0.16425056 1.0 0.50000000 0.50000000 -0.17412554 1.0 0.50000000 0.50000000 -0.18400053 1.0 0.50000000 0.50000000 -0.19387551 1.0 0.50000000 0.50000000 -0.20375049 1.0 0.50000000 0.50000000 -0.21362548 1.0 0.50000000 0.50000000 -0.22350046 1.0 0.50000000 0.50000000 -0.23337544 1.0 0.50000000 0.50000000 -0.24325043 1.0 0.50000000 0.50000000 -0.25312541 1.0 0.50000000 0.50000000 -0.26300039 1.0 0.50000000 0.50000000 -0.27287538 1.0 0.50000000 0.50000000 -0.28275036 1.0 0.50000000 0.50000000 -0.29262534 1.0 0.50000000 0.50000000 -0.30250033 1.0 0.50000000 0.50000000 -0.31237531 1.0 0.50000000 0.50000000 -0.32225030 1.0 0.50000000 0.50000000 -0.33212528 1.0 0.50000000 0.50000000 -0.34200026 1.0 0.50000000 0.50000000 -0.35187525 1.0 0.50000000 0.50000000 -0.36175023 1.0 0.50000000 0.50000000 -0.37162521 1.0 0.50000000 0.50000000 -0.38150020 1.0 0.50000000 0.50000000 -0.39137518 1.0 0.50000000 0.50000000 -0.40125016 1.0 0.50000000 0.50000000 -0.41112515 1.0 0.50000000 0.50000000 -0.42100013 1.0 0.50000000 0.50000000 -0.43087511 1.0 0.50000000 0.50000000 -0.44075010 1.0 0.50000000 0.50000000 -0.45062508 1.0 0.50000000 0.50000000 -0.46050007 1.0 0.50000000 0.50000000 -0.47037505 1.0 0.50000000 0.50000000 -0.48025003 1.0 0.50000000 0.50000000 -0.49012502 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.02777778 0.02777778 0.47222222 1.0 0.05555556 0.05555556 0.44444444 1.0 0.08333333 0.08333333 0.41666667 1.0 0.11111111 0.11111111 0.38888889 1.0 0.13888889 0.13888889 0.36111111 1.0 0.16666667 0.16666667 0.33333333 1.0 0.19444444 0.19444444 0.30555556 1.0 0.22222222 0.22222222 0.27777778 1.0 0.25000000 0.25000000 0.25000000 1.0