! Pwscf input file created with ciftopw.py ! Compound: Li2AgSn2 &control calculation = 'bands' prefix = 'Li2AgSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.0204080542632603 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9072359143502091 celldm(5) = -0.9072359143502091 celldm(6) = 0.8144718287004185 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01020408 1.0 0.00000000 0.00000000 0.02040816 1.0 0.00000000 0.00000000 0.03061224 1.0 0.00000000 0.00000000 0.04081633 1.0 0.00000000 0.00000000 0.05102041 1.0 0.00000000 0.00000000 0.06122449 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08163265 1.0 -0.00000000 0.00000000 0.09183673 1.0 0.00000000 0.00000000 0.10204082 1.0 0.00000000 0.00000000 0.11224490 1.0 0.00000000 0.00000000 0.12244898 1.0 0.00000000 0.00000000 0.13265306 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15306122 1.0 0.00000000 0.00000000 0.16326531 1.0 -0.00000000 0.00000000 0.17346939 1.0 -0.00000000 0.00000000 0.18367347 1.0 0.00000000 0.00000000 0.19387755 1.0 0.00000000 0.00000000 0.20408163 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22448980 1.0 0.00000000 0.00000000 0.23469388 1.0 0.00000000 0.00000000 0.24489796 1.0 0.00000000 0.00000000 0.25510204 1.0 0.00000000 0.00000000 0.26530612 1.0 0.00000000 0.00000000 0.27551020 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.29591837 1.0 0.00000000 0.00000000 0.30612245 1.0 0.00000000 0.00000000 0.31632653 1.0 0.00000000 0.00000000 0.32653061 1.0 0.00000000 0.00000000 0.33673469 1.0 -0.00000000 0.00000000 0.34693878 1.0 -0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.36734694 1.0 0.00000000 0.00000000 0.37755102 1.0 0.00000000 0.00000000 0.38775510 1.0 0.00000000 0.00000000 0.39795918 1.0 0.00000000 0.00000000 0.40816327 1.0 0.00000000 0.00000000 0.41836735 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.43877551 1.0 0.00000000 0.00000000 0.44897959 1.0 0.00000000 0.00000000 0.45918367 1.0 0.00000000 0.00000000 0.46938776 1.0 0.00000000 0.00000000 0.47959184 1.0 0.00000000 0.00000000 0.48979592 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00852076 0.00852076 0.50000000 1.0 -0.01704152 0.01704152 0.50000000 1.0 -0.02556228 0.02556228 0.50000000 1.0 -0.02556228 0.02556228 0.50000000 1.0 -0.03275073 0.03275073 0.49281155 1.0 -0.03993918 0.03993918 0.48562310 1.0 -0.04712763 0.04712763 0.47843465 1.0 -0.05431608 0.05431608 0.47124620 1.0 -0.06150453 0.06150453 0.46405775 1.0 -0.06869298 0.06869298 0.45686930 1.0 -0.07588144 0.07588144 0.44968085 1.0 -0.08306989 0.08306989 0.44249240 1.0 -0.09025834 0.09025834 0.43530395 1.0 -0.09744679 0.09744679 0.42811550 1.0 -0.10463524 0.10463524 0.42092705 1.0 -0.11182369 0.11182369 0.41373860 1.0 -0.11901214 0.11901214 0.40655015 1.0 -0.12620059 0.12620059 0.39936170 1.0 -0.13338904 0.13338904 0.39217325 1.0 -0.14057749 0.14057749 0.38498480 1.0 -0.14776594 0.14776594 0.37779635 1.0 -0.15495439 0.15495439 0.37060790 1.0 -0.16214284 0.16214284 0.36341945 1.0 -0.16933129 0.16933129 0.35623099 1.0 -0.17651974 0.17651974 0.34904254 1.0 -0.18370819 0.18370819 0.34185409 1.0 -0.19089664 0.19089664 0.33466564 1.0 -0.19808509 0.19808509 0.32747719 1.0 -0.20527354 0.20527354 0.32028874 1.0 -0.21246199 0.21246199 0.31310029 1.0 -0.21965044 0.21965044 0.30591184 1.0 -0.22683889 0.22683889 0.29872339 1.0 -0.23402734 0.23402734 0.29153494 1.0 -0.24121579 0.24121579 0.28434649 1.0 -0.24840424 0.24840424 0.27715804 1.0 -0.25559269 0.25559269 0.26996959 1.0 -0.26278114 0.26278114 0.26278114 1.0 -0.26278114 0.26278114 0.26278114 1.0 -0.25567895 0.25567895 0.25567895 1.0 -0.24857676 0.24857676 0.24857676 1.0 -0.24147456 0.24147456 0.24147456 1.0 -0.23437237 0.23437237 0.23437237 1.0 -0.22727018 0.22727018 0.22727018 1.0 -0.22016798 0.22016798 0.22016798 1.0 -0.21306579 0.21306579 0.21306579 1.0 -0.20596360 0.20596360 0.20596360 1.0 -0.19886140 0.19886140 0.19886140 1.0 -0.19175921 0.19175921 0.19175921 1.0 -0.18465702 0.18465702 0.18465702 1.0 -0.17755483 0.17755483 0.17755483 1.0 -0.17045263 0.17045263 0.17045263 1.0 -0.16335044 0.16335044 0.16335044 1.0 -0.15624825 0.15624825 0.15624825 1.0 -0.14914605 0.14914605 0.14914605 1.0 -0.14204386 0.14204386 0.14204386 1.0 -0.13494167 0.13494167 0.13494167 1.0 -0.12783947 0.12783947 0.12783947 1.0 -0.12073728 0.12073728 0.12073728 1.0 -0.11363509 0.11363509 0.11363509 1.0 -0.10653290 0.10653290 0.10653290 1.0 -0.09943070 0.09943070 0.09943070 1.0 -0.09232851 0.09232851 0.09232851 1.0 -0.08522632 0.08522632 0.08522632 1.0 -0.07812412 0.07812412 0.07812412 1.0 -0.07102193 0.07102193 0.07102193 1.0 -0.06391974 0.06391974 0.06391974 1.0 -0.05681754 0.05681754 0.05681754 1.0 -0.04971535 0.04971535 0.04971535 1.0 -0.04261316 0.04261316 0.04261316 1.0 -0.03551097 0.03551097 0.03551097 1.0 -0.02840877 0.02840877 0.02840877 1.0 -0.02130658 0.02130658 0.02130658 1.0 -0.01420439 0.01420439 0.01420439 1.0 -0.00710219 0.00710219 0.00710219 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03125000 0.03125000 -0.03125000 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.09375000 0.09375000 -0.09375000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.15625000 0.15625000 -0.15625000 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.21875000 0.21875000 -0.21875000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.28125000 0.28125000 -0.28125000 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.34375000 0.34375000 -0.34375000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.40625000 0.40625000 -0.40625000 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.46875000 0.46875000 -0.46875000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49281155 0.50718845 -0.49281155 1.0 0.48562310 0.51437690 -0.48562310 1.0 0.47843465 0.52156535 -0.47843465 1.0 0.47124620 0.52875380 -0.47124620 1.0 0.46405775 0.53594225 -0.46405775 1.0 0.45686930 0.54313070 -0.45686930 1.0 0.44968085 0.55031915 -0.44968085 1.0 0.44249240 0.55750760 -0.44249240 1.0 0.43530395 0.56469605 -0.43530395 1.0 0.42811550 0.57188450 -0.42811550 1.0 0.42092705 0.57907295 -0.42092705 1.0 0.41373860 0.58626140 -0.41373860 1.0 0.40655015 0.59344985 -0.40655015 1.0 0.39936170 0.60063830 -0.39936170 1.0 0.39217325 0.60782675 -0.39217325 1.0 0.38498480 0.61501520 -0.38498480 1.0 0.37779635 0.62220365 -0.37779635 1.0 0.37060790 0.62939210 -0.37060790 1.0 0.36341945 0.63658055 -0.36341945 1.0 0.35623099 0.64376901 -0.35623099 1.0 0.34904254 0.65095746 -0.34904254 1.0 0.34185409 0.65814591 -0.34185409 1.0 0.33466564 0.66533436 -0.33466564 1.0 0.32747719 0.67252281 -0.32747719 1.0 0.32028874 0.67971126 -0.32028874 1.0 0.31310029 0.68689971 -0.31310029 1.0 0.30591184 0.69408816 -0.30591184 1.0 0.29872339 0.70127661 -0.29872339 1.0 0.29153494 0.70846506 -0.29153494 1.0 0.28434649 0.71565351 -0.28434649 1.0 0.27715804 0.72284196 -0.27715804 1.0 0.26996959 0.73003041 -0.26996959 1.0 0.26278114 0.73721886 -0.26278114 1.0 0.26278114 0.73721886 -0.26278114 1.0 0.22993350 0.70756650 -0.22993350 1.0 0.19708586 0.67791414 -0.19708586 1.0 0.16423821 0.64826179 -0.16423821 1.0 0.13139057 0.61860943 -0.13139057 1.0 0.09854293 0.58895707 -0.09854293 1.0 0.06569529 0.55930471 -0.06569529 1.0 0.03284764 0.52965236 -0.03284764 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00714286 0.49285714 0.00714286 1.0 0.01428571 0.48571429 0.01428571 1.0 0.02142857 0.47857143 0.02142857 1.0 0.02857143 0.47142857 0.02857143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04285714 0.45714286 0.04285714 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05714286 0.44285714 0.05714286 1.0 0.06428571 0.43571429 0.06428571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07857143 0.42142857 0.07857143 1.0 0.08571429 0.41428571 0.08571429 1.0 0.09285714 0.40714286 0.09285714 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11428571 0.38571429 0.11428571 1.0 0.12142857 0.37857143 0.12142857 1.0 0.12857143 0.37142857 0.12857143 1.0 0.13571429 0.36428571 0.13571429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15714286 0.34285714 0.15714286 1.0 0.16428571 0.33571429 0.16428571 1.0 0.17142857 0.32857143 0.17142857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18571429 0.31428571 0.18571429 1.0 0.19285714 0.30714286 0.19285714 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20714286 0.29285714 0.20714286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22142857 0.27857143 0.22142857 1.0 0.22857143 0.27142857 0.22857143 1.0 0.23571429 0.26428571 0.23571429 1.0 0.24285714 0.25714286 0.24285714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27777778 0.27777778 0.21938197 1.0 0.30555556 0.30555556 0.18876394 1.0 0.33333333 0.33333333 0.15814591 1.0 0.36111111 0.36111111 0.12752787 1.0 0.38888889 0.38888889 0.09690984 1.0 0.41666667 0.41666667 0.06629181 1.0 0.44444444 0.44444444 0.03567378 1.0 0.47222222 0.47222222 0.00505575 1.0 0.50000000 0.50000000 -0.02556228 1.0 0.50000000 0.50000000 -0.02556228 1.0 0.50000000 0.50000000 -0.03565670 1.0 0.50000000 0.50000000 -0.04575112 1.0 0.50000000 0.50000000 -0.05584554 1.0 0.50000000 0.50000000 -0.06593996 1.0 0.50000000 0.50000000 -0.07603438 1.0 0.50000000 0.50000000 -0.08612880 1.0 0.50000000 0.50000000 -0.09622322 1.0 0.50000000 0.50000000 -0.10631764 1.0 0.50000000 0.50000000 -0.11641206 1.0 0.50000000 0.50000000 -0.12650648 1.0 0.50000000 0.50000000 -0.13660090 1.0 0.50000000 0.50000000 -0.14669532 1.0 0.50000000 0.50000000 -0.15678974 1.0 0.50000000 0.50000000 -0.16688416 1.0 0.50000000 0.50000000 -0.17697858 1.0 0.50000000 0.50000000 -0.18707300 1.0 0.50000000 0.50000000 -0.19716741 1.0 0.50000000 0.50000000 -0.20726183 1.0 0.50000000 0.50000000 -0.21735625 1.0 0.50000000 0.50000000 -0.22745067 1.0 0.50000000 0.50000000 -0.23754509 1.0 0.50000000 0.50000000 -0.24763951 1.0 0.50000000 0.50000000 -0.25773393 1.0 0.50000000 0.50000000 -0.26782835 1.0 0.50000000 0.50000000 -0.27792277 1.0 0.50000000 0.50000000 -0.28801719 1.0 0.50000000 0.50000000 -0.29811161 1.0 0.50000000 0.50000000 -0.30820603 1.0 0.50000000 0.50000000 -0.31830045 1.0 0.50000000 0.50000000 -0.32839487 1.0 0.50000000 0.50000000 -0.33848929 1.0 0.50000000 0.50000000 -0.34858371 1.0 0.50000000 0.50000000 -0.35867813 1.0 0.50000000 0.50000000 -0.36877255 1.0 0.50000000 0.50000000 -0.37886697 1.0 0.50000000 0.50000000 -0.38896139 1.0 0.50000000 0.50000000 -0.39905580 1.0 0.50000000 0.50000000 -0.40915022 1.0 0.50000000 0.50000000 -0.41924464 1.0 0.50000000 0.50000000 -0.42933906 1.0 0.50000000 0.50000000 -0.43943348 1.0 0.50000000 0.50000000 -0.44952790 1.0 0.50000000 0.50000000 -0.45962232 1.0 0.50000000 0.50000000 -0.46971674 1.0 0.50000000 0.50000000 -0.47981116 1.0 0.50000000 0.50000000 -0.48990558 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03125000 0.03125000 0.46875000 1.0 0.06250000 0.06250000 0.43750000 1.0 0.09375000 0.09375000 0.40625000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15625000 0.15625000 0.34375000 1.0 0.18750000 0.18750000 0.31250000 1.0 0.21875000 0.21875000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0