! Pwscf input file created with ciftopw.py ! Compound: Sr3(AlSn)2 &control calculation = 'bands' prefix = 'Sr3xAlSnx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.7343268464558541 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.9085958385359859 celldm(5) = -0.8879324270451977 celldm(6) = 0.7965282655811838 nat = 7 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 263.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 325 0.00000000 0.00000000 0.00000000 1.0 -0.00710053 0.00710053 0.00710053 1.0 -0.01420106 0.01420106 0.01420106 1.0 -0.02130159 0.02130159 0.02130159 1.0 -0.02840211 0.02840211 0.02840211 1.0 -0.03550264 0.03550264 0.03550264 1.0 -0.04260317 0.04260317 0.04260317 1.0 -0.04970370 0.04970370 0.04970370 1.0 -0.05680423 0.05680423 0.05680423 1.0 -0.06390476 0.06390476 0.06390476 1.0 -0.07100529 0.07100529 0.07100529 1.0 -0.07810581 0.07810581 0.07810581 1.0 -0.08520634 0.08520634 0.08520634 1.0 -0.09230687 0.09230687 0.09230687 1.0 -0.09940740 0.09940740 0.09940740 1.0 -0.10650793 0.10650793 0.10650793 1.0 -0.11360846 0.11360846 0.11360846 1.0 -0.12070898 0.12070898 0.12070898 1.0 -0.12780951 0.12780951 0.12780951 1.0 -0.13491004 0.13491004 0.13491004 1.0 -0.14201057 0.14201057 0.14201057 1.0 -0.14911110 0.14911110 0.14911110 1.0 -0.15621163 0.15621163 0.15621163 1.0 -0.16331216 0.16331216 0.16331216 1.0 -0.17041268 0.17041268 0.17041268 1.0 -0.17751321 0.17751321 0.17751321 1.0 -0.18461374 0.18461374 0.18461374 1.0 -0.19171427 0.19171427 0.19171427 1.0 -0.19881480 0.19881480 0.19881480 1.0 -0.20591533 0.20591533 0.20591533 1.0 -0.21301586 0.21301586 0.21301586 1.0 -0.22011638 0.22011638 0.22011638 1.0 -0.22721691 0.22721691 0.22721691 1.0 -0.23431744 0.23431744 0.23431744 1.0 -0.24141797 0.24141797 0.24141797 1.0 -0.24851850 0.24851850 0.24851850 1.0 -0.25561903 0.25561903 0.25561903 1.0 -0.26271956 0.26271956 0.26271956 1.0 -0.26271956 0.26271956 0.26271956 1.0 -0.25490606 0.25490606 0.27053305 1.0 -0.24709256 0.24709256 0.27834655 1.0 -0.23927906 0.23927906 0.28616005 1.0 -0.23146556 0.23146556 0.29397355 1.0 -0.22365206 0.22365206 0.30178705 1.0 -0.21583856 0.21583856 0.30960055 1.0 -0.20802506 0.20802506 0.31741405 1.0 -0.20021156 0.20021156 0.32522755 1.0 -0.19239806 0.19239806 0.33304105 1.0 -0.18458456 0.18458456 0.34085455 1.0 -0.17677106 0.17677106 0.34866805 1.0 -0.16895756 0.16895756 0.35648155 1.0 -0.16114406 0.16114406 0.36429505 1.0 -0.15333056 0.15333056 0.37210855 1.0 -0.14551706 0.14551706 0.37992205 1.0 -0.13770357 0.13770357 0.38773554 1.0 -0.12989007 0.12989007 0.39554904 1.0 -0.12207657 0.12207657 0.40336254 1.0 -0.11426307 0.11426307 0.41117604 1.0 -0.10644957 0.10644957 0.41898954 1.0 -0.09863607 0.09863607 0.42680304 1.0 -0.09082257 0.09082257 0.43461654 1.0 -0.08300907 0.08300907 0.44243004 1.0 -0.07519557 0.07519557 0.45024354 1.0 -0.06738207 0.06738207 0.45805704 1.0 -0.05956857 0.05956857 0.46587054 1.0 -0.05175507 0.05175507 0.47368404 1.0 -0.04394157 0.04394157 0.48149754 1.0 -0.03612807 0.03612807 0.48931104 1.0 -0.02831457 0.02831457 0.49712454 1.0 -0.02831457 0.02831457 0.49712454 1.0 -0.01887638 0.01887638 0.49808302 1.0 -0.00943819 0.00943819 0.49904151 1.0 0.00000000 0.00000000 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 0.25000000 0.25000000 0.25000000 1.0 0.24218750 0.25781250 0.24218750 1.0 0.23437500 0.26562500 0.23437500 1.0 0.22656250 0.27343750 0.22656250 1.0 0.21875000 0.28125000 0.21875000 1.0 0.21093750 0.28906250 0.21093750 1.0 0.20312500 0.29687500 0.20312500 1.0 0.19531250 0.30468750 0.19531250 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17968750 0.32031250 0.17968750 1.0 0.17187500 0.32812500 0.17187500 1.0 0.16406250 0.33593750 0.16406250 1.0 0.15625000 0.34375000 0.15625000 1.0 0.14843750 0.35156250 0.14843750 1.0 0.14062500 0.35937500 0.14062500 1.0 0.13281250 0.36718750 0.13281250 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11718750 0.38281250 0.11718750 1.0 0.10937500 0.39062500 0.10937500 1.0 0.10156250 0.39843750 0.10156250 1.0 0.09375000 0.40625000 0.09375000 1.0 0.08593750 0.41406250 0.08593750 1.0 0.07812500 0.42187500 0.07812500 1.0 0.07031250 0.42968750 0.07031250 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05468750 0.44531250 0.05468750 1.0 0.04687500 0.45312500 0.04687500 1.0 0.03906250 0.46093750 0.03906250 1.0 0.03125000 0.46875000 0.03125000 1.0 0.02343750 0.47656250 0.02343750 1.0 0.01562500 0.48437500 0.01562500 1.0 0.00781250 0.49218750 0.00781250 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02919106 0.52636449 -0.02919106 1.0 0.05838212 0.55272899 -0.05838212 1.0 0.08757319 0.57909348 -0.08757319 1.0 0.11676425 0.60545798 -0.11676425 1.0 0.14595531 0.63182247 -0.14595531 1.0 0.17514637 0.65818696 -0.17514637 1.0 0.20433743 0.68455146 -0.20433743 1.0 0.23352849 0.71091595 -0.23352849 1.0 0.26271956 0.73728044 -0.26271956 1.0 0.26271956 0.73728044 -0.26271956 1.0 0.26969839 0.73030161 -0.26969839 1.0 0.27667723 0.72332277 -0.27667723 1.0 0.28365606 0.71634394 -0.28365606 1.0 0.29063490 0.70936510 -0.29063490 1.0 0.29761374 0.70238626 -0.29761374 1.0 0.30459257 0.69540743 -0.30459257 1.0 0.31157141 0.68842859 -0.31157141 1.0 0.31855025 0.68144975 -0.31855025 1.0 0.32552908 0.67447092 -0.32552908 1.0 0.33250792 0.66749208 -0.33250792 1.0 0.33948676 0.66051324 -0.33948676 1.0 0.34646559 0.65353441 -0.34646559 1.0 0.35344443 0.64655557 -0.35344443 1.0 0.36042327 0.63957673 -0.36042327 1.0 0.36740210 0.63259790 -0.36740210 1.0 0.37438094 0.62561906 -0.37438094 1.0 0.38135978 0.61864022 -0.38135978 1.0 0.38833861 0.61166139 -0.38833861 1.0 0.39531745 0.60468255 -0.39531745 1.0 0.40229629 0.59770371 -0.40229629 1.0 0.40927512 0.59072488 -0.40927512 1.0 0.41625396 0.58374604 -0.41625396 1.0 0.42323280 0.57676720 -0.42323280 1.0 0.43021163 0.56978837 -0.43021163 1.0 0.43719047 0.56280953 -0.43719047 1.0 0.44416931 0.55583069 -0.44416931 1.0 0.45114814 0.54885186 -0.45114814 1.0 0.45812698 0.54187302 -0.45812698 1.0 0.46510582 0.53489418 -0.46510582 1.0 0.47208465 0.52791535 -0.47208465 1.0 0.47906349 0.52093651 -0.47906349 1.0 0.48604233 0.51395767 -0.48604233 1.0 0.49302116 0.50697884 -0.49302116 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.46875000 0.46875000 -0.46875000 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.40625000 0.40625000 -0.40625000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.34375000 0.34375000 -0.34375000 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.28125000 0.28125000 -0.28125000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.21875000 0.21875000 -0.21875000 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.15625000 0.15625000 -0.15625000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.09375000 0.09375000 -0.09375000 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.03125000 0.03125000 -0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00781162 -0.00781162 0.00781162 1.0 0.01562324 -0.01562324 0.01562324 1.0 0.02343485 -0.02343485 0.02343485 1.0 0.03124647 -0.03124647 0.03124647 1.0 0.03905809 -0.03905809 0.03905809 1.0 0.04686971 -0.04686971 0.04686971 1.0 0.05468133 -0.05468133 0.05468133 1.0 0.06249295 -0.06249295 0.06249295 1.0 0.07030456 -0.07030456 0.07030456 1.0 0.07811618 -0.07811618 0.07811618 1.0 0.08592780 -0.08592780 0.08592780 1.0 0.09373942 -0.09373942 0.09373942 1.0 0.10155104 -0.10155104 0.10155104 1.0 0.10936266 -0.10936266 0.10936266 1.0 0.11717427 -0.11717427 0.11717427 1.0 0.12498589 -0.12498589 0.12498589 1.0 0.13279751 -0.13279751 0.13279751 1.0 0.14060913 -0.14060913 0.14060913 1.0 0.14842075 -0.14842075 0.14842075 1.0 0.15623236 -0.15623236 0.15623236 1.0 0.16404398 -0.16404398 0.16404398 1.0 0.17185560 -0.17185560 0.17185560 1.0 0.17966722 -0.17966722 0.17966722 1.0 0.18747884 -0.18747884 0.18747884 1.0 0.19529046 -0.19529046 0.19529046 1.0 0.20310207 -0.20310207 0.20310207 1.0 0.21091369 -0.21091369 0.21091369 1.0 0.21872531 -0.21872531 0.21872531 1.0 0.22653693 -0.22653693 0.22653693 1.0 0.23434855 -0.23434855 0.23434855 1.0 0.24216016 -0.24216016 0.24216016 1.0 0.24997178 -0.24997178 0.24997178 1.0 0.25778340 -0.25778340 0.25778340 1.0 0.26559502 -0.26559502 0.26559502 1.0 0.26559502 -0.26559502 0.26559502 1.0 0.29164002 -0.23608446 0.23608446 1.0 0.31768502 -0.20657390 0.20657390 1.0 0.34373001 -0.17706335 0.17706335 1.0 0.36977501 -0.14755279 0.14755279 1.0 0.39582001 -0.11804223 0.11804223 1.0 0.42186501 -0.08853167 0.08853167 1.0 0.44791000 -0.05902112 0.05902112 1.0 0.47395500 -0.02951056 0.02951056 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49305556 0.00694444 0.00694444 1.0 0.48611111 0.01388889 0.01388889 1.0 0.47916667 0.02083333 0.02083333 1.0 0.47222222 0.02777778 0.02777778 1.0 0.46527778 0.03472222 0.03472222 1.0 0.45833333 0.04166667 0.04166667 1.0 0.45138889 0.04861111 0.04861111 1.0 0.44444444 0.05555556 0.05555556 1.0 0.43750000 0.06250000 0.06250000 1.0 0.43055556 0.06944444 0.06944444 1.0 0.42361111 0.07638889 0.07638889 1.0 0.41666667 0.08333333 0.08333333 1.0 0.40972222 0.09027778 0.09027778 1.0 0.40277778 0.09722222 0.09722222 1.0 0.39583333 0.10416667 0.10416667 1.0 0.38888889 0.11111111 0.11111111 1.0 0.38194444 0.11805556 0.11805556 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36805556 0.13194444 0.13194444 1.0 0.36111111 0.13888889 0.13888889 1.0 0.35416667 0.14583333 0.14583333 1.0 0.34722222 0.15277778 0.15277778 1.0 0.34027778 0.15972222 0.15972222 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32638889 0.17361111 0.17361111 1.0 0.31944444 0.18055556 0.18055556 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30555556 0.19444444 0.19444444 1.0 0.29861111 0.20138889 0.20138889 1.0 0.29166667 0.20833333 0.20833333 1.0 0.28472222 0.21527778 0.21527778 1.0 0.27777778 0.22222222 0.22222222 1.0 0.27083333 0.22916667 0.22916667 1.0 0.26388889 0.23611111 0.23611111 1.0 0.25694444 0.24305556 0.24305556 1.0 0.25000000 0.25000000 0.25000000 1.0 0.02831457 -0.02831457 0.50287546 1.0 0.03529341 -0.03529341 0.49589663 1.0 0.04227225 -0.04227225 0.48891779 1.0 0.04925108 -0.04925108 0.48193895 1.0 0.05622992 -0.05622992 0.47496012 1.0 0.06320876 -0.06320876 0.46798128 1.0 0.07018759 -0.07018759 0.46100244 1.0 0.07716643 -0.07716643 0.45402361 1.0 0.08414527 -0.08414527 0.44704477 1.0 0.09112410 -0.09112410 0.44006593 1.0 0.09810294 -0.09810294 0.43308710 1.0 0.10508178 -0.10508178 0.42610826 1.0 0.11206061 -0.11206061 0.41912942 1.0 0.11903945 -0.11903945 0.41215059 1.0 0.12601829 -0.12601829 0.40517175 1.0 0.13299712 -0.13299712 0.39819292 1.0 0.13997596 -0.13997596 0.39121408 1.0 0.14695480 -0.14695480 0.38423524 1.0 0.15393363 -0.15393363 0.37725641 1.0 0.16091247 -0.16091247 0.37027757 1.0 0.16789131 -0.16789131 0.36329873 1.0 0.17487014 -0.17487014 0.35631990 1.0 0.18184898 -0.18184898 0.34934106 1.0 0.18882782 -0.18882782 0.34236222 1.0 0.19580665 -0.19580665 0.33538339 1.0 0.20278549 -0.20278549 0.32840455 1.0 0.20976433 -0.20976433 0.32142571 1.0 0.21674316 -0.21674316 0.31444688 1.0 0.22372200 -0.22372200 0.30746804 1.0 0.23070084 -0.23070084 0.30048920 1.0 0.23767967 -0.23767967 0.29351037 1.0 0.24465851 -0.24465851 0.28653153 1.0 0.25163735 -0.25163735 0.27955269 1.0 0.25861618 -0.25861618 0.27257386 1.0 0.26559502 -0.26559502 0.26559502 1.0 0.73440498 0.26559502 -0.26559502 1.0 0.72659148 0.27340852 -0.27340852 1.0 0.71877798 0.28122202 -0.28122202 1.0 0.71096448 0.28903552 -0.28903552 1.0 0.70315098 0.29684902 -0.29684902 1.0 0.69533748 0.30466252 -0.30466252 1.0 0.68752398 0.31247602 -0.31247602 1.0 0.67971049 0.32028951 -0.32028951 1.0 0.67189699 0.32810301 -0.32810301 1.0 0.66408349 0.33591651 -0.33591651 1.0 0.65626999 0.34373001 -0.34373001 1.0 0.64845649 0.35154351 -0.35154351 1.0 0.64064299 0.35935701 -0.35935701 1.0 0.63282949 0.36717051 -0.36717051 1.0 0.62501599 0.37498401 -0.37498401 1.0 0.61720249 0.38279751 -0.38279751 1.0 0.60938899 0.39061101 -0.39061101 1.0 0.60157549 0.39842451 -0.39842451 1.0 0.59376199 0.40623801 -0.40623801 1.0 0.58594849 0.41405151 -0.41405151 1.0 0.57813499 0.42186501 -0.42186501 1.0 0.57032149 0.42967851 -0.42967851 1.0 0.56250799 0.43749201 -0.43749201 1.0 0.55469450 0.44530550 -0.44530550 1.0 0.54688100 0.45311900 -0.45311900 1.0 0.53906750 0.46093250 -0.46093250 1.0 0.53125400 0.46874600 -0.46874600 1.0 0.52344050 0.47655950 -0.47655950 1.0 0.51562700 0.48437300 -0.48437300 1.0 0.50781350 0.49218650 -0.49218650 1.0 0.50000000 0.50000000 -0.50000000 1.0