! Pwscf input file created with ciftopw.py ! Compound: SrZn2 &control calculation = 'bands' prefix = 'SrZn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3679728016417503 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6844445499419683 celldm(5) = -0.1604745553720354 celldm(6) = -0.1550808946859960 nat = 6 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-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 337 0.00000000 0.00000000 0.00000000 1.0 -0.00746453 0.00746453 0.00746453 1.0 -0.01492907 0.01492907 0.01492907 1.0 -0.02239360 0.02239360 0.02239360 1.0 -0.02985813 0.02985813 0.02985813 1.0 -0.03732267 0.03732267 0.03732267 1.0 -0.04478720 0.04478720 0.04478720 1.0 -0.05225173 0.05225173 0.05225173 1.0 -0.05971627 0.05971627 0.05971627 1.0 -0.06718080 0.06718080 0.06718080 1.0 -0.07464533 0.07464533 0.07464533 1.0 -0.08210987 0.08210987 0.08210987 1.0 -0.08957440 0.08957440 0.08957440 1.0 -0.09703893 0.09703893 0.09703893 1.0 -0.10450347 0.10450347 0.10450347 1.0 -0.11196800 0.11196800 0.11196800 1.0 -0.11943254 0.11943254 0.11943254 1.0 -0.12689707 0.12689707 0.12689707 1.0 -0.13436160 0.13436160 0.13436160 1.0 -0.14182614 0.14182614 0.14182614 1.0 -0.14929067 0.14929067 0.14929067 1.0 -0.15675520 0.15675520 0.15675520 1.0 -0.16421974 0.16421974 0.16421974 1.0 -0.17168427 0.17168427 0.17168427 1.0 -0.17914880 0.17914880 0.17914880 1.0 -0.18661334 0.18661334 0.18661334 1.0 -0.19407787 0.19407787 0.19407787 1.0 -0.20154240 0.20154240 0.20154240 1.0 -0.20900694 0.20900694 0.20900694 1.0 -0.21647147 0.21647147 0.21647147 1.0 -0.22393600 0.22393600 0.22393600 1.0 -0.23140054 0.23140054 0.23140054 1.0 -0.23886507 0.23886507 0.23886507 1.0 -0.24632960 0.24632960 0.24632960 1.0 -0.25379414 0.25379414 0.25379414 1.0 -0.26125867 0.26125867 0.26125867 1.0 -0.26872320 0.26872320 0.26872320 1.0 -0.27618774 0.27618774 0.27618774 1.0 -0.28365227 0.28365227 0.28365227 1.0 -0.29111680 0.29111680 0.29111680 1.0 -0.29858134 0.29858134 0.29858134 1.0 -0.30604587 0.30604587 0.30604587 1.0 -0.31351041 0.31351041 0.31351041 1.0 -0.32097494 0.32097494 0.32097494 1.0 -0.32843947 0.32843947 0.32843947 1.0 -0.33590401 0.33590401 0.33590401 1.0 -0.34336854 0.34336854 0.34336854 1.0 -0.34336854 0.34336854 0.34336854 1.0 -0.34177263 0.34177263 0.34496445 1.0 -0.34177263 0.34177263 0.34496445 1.0 -0.32753210 0.32753210 0.35142426 1.0 -0.31329158 0.31329158 0.35788408 1.0 -0.29905105 0.29905105 0.36434389 1.0 -0.28481052 0.28481052 0.37080371 1.0 -0.27057000 0.27057000 0.37726352 1.0 -0.25632947 0.25632947 0.38372334 1.0 -0.24208895 0.24208895 0.39018315 1.0 -0.22784842 0.22784842 0.39664297 1.0 -0.21360789 0.21360789 0.40310278 1.0 -0.19936737 0.19936737 0.40956260 1.0 -0.18512684 0.18512684 0.41602241 1.0 -0.17088631 0.17088631 0.42248222 1.0 -0.15664579 0.15664579 0.42894204 1.0 -0.14240526 0.14240526 0.43540185 1.0 -0.12816474 0.12816474 0.44186167 1.0 -0.11392421 0.11392421 0.44832148 1.0 -0.09968368 0.09968368 0.45478130 1.0 -0.08544316 0.08544316 0.46124111 1.0 -0.07120263 0.07120263 0.46770093 1.0 -0.05696210 0.05696210 0.47416074 1.0 -0.04272158 0.04272158 0.48062056 1.0 -0.02848105 0.02848105 0.48708037 1.0 -0.01424053 0.01424053 0.49354019 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01190476 0.01190476 0.48809524 1.0 0.02380952 0.02380952 0.47619048 1.0 0.03571429 0.03571429 0.46428571 1.0 0.04761905 0.04761905 0.45238095 1.0 0.05952381 0.05952381 0.44047619 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09523810 0.09523810 0.40476190 1.0 0.10714286 0.10714286 0.39285714 1.0 0.11904762 0.11904762 0.38095238 1.0 0.13095238 0.13095238 0.36904762 1.0 0.14285714 0.14285714 0.35714286 1.0 0.15476190 0.15476190 0.34523810 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19047619 0.19047619 0.30952381 1.0 0.20238095 0.20238095 0.29761905 1.0 0.21428571 0.21428571 0.28571429 1.0 0.22619048 0.22619048 0.27380952 1.0 0.23809524 0.23809524 0.26190476 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23809524 0.26190476 0.23809524 1.0 0.22619048 0.27380952 0.22619048 1.0 0.21428571 0.28571429 0.21428571 1.0 0.20238095 0.29761905 0.20238095 1.0 0.19047619 0.30952381 0.19047619 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15476190 0.34523810 0.15476190 1.0 0.14285714 0.35714286 0.14285714 1.0 0.13095238 0.36904762 0.13095238 1.0 0.11904762 0.38095238 0.11904762 1.0 0.10714286 0.39285714 0.10714286 1.0 0.09523810 0.40476190 0.09523810 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07142857 0.42857143 0.07142857 1.0 0.05952381 0.44047619 0.05952381 1.0 0.04761905 0.45238095 0.04761905 1.0 0.03571429 0.46428571 0.03571429 1.0 0.02380952 0.47619048 0.02380952 1.0 0.01190476 0.48809524 0.01190476 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01430702 0.50652631 -0.01430702 1.0 0.02861404 0.51305262 -0.02861404 1.0 0.04292107 0.51957893 -0.04292107 1.0 0.05722809 0.52610524 -0.05722809 1.0 0.07153511 0.53263155 -0.07153511 1.0 0.08584213 0.53915787 -0.08584213 1.0 0.10014916 0.54568418 -0.10014916 1.0 0.11445618 0.55221049 -0.11445618 1.0 0.12876320 0.55873680 -0.12876320 1.0 0.14307022 0.56526311 -0.14307022 1.0 0.15737725 0.57178942 -0.15737725 1.0 0.17168427 0.57831573 -0.17168427 1.0 0.18599129 0.58484204 -0.18599129 1.0 0.20029831 0.59136835 -0.20029831 1.0 0.21460534 0.59789466 -0.21460534 1.0 0.22891236 0.60442097 -0.22891236 1.0 0.24321938 0.61094728 -0.24321938 1.0 0.25752640 0.61747360 -0.25752640 1.0 0.27183343 0.62399991 -0.27183343 1.0 0.28614045 0.63052622 -0.28614045 1.0 0.30044747 0.63705253 -0.30044747 1.0 0.31475449 0.64357884 -0.31475449 1.0 0.32906152 0.65010515 -0.32906152 1.0 0.34336854 0.65663146 -0.34336854 1.0 0.34336854 0.65663146 -0.34336854 1.0 0.35082718 0.64917282 -0.35082718 1.0 0.35828582 0.64171418 -0.35828582 1.0 0.36574446 0.63425554 -0.36574446 1.0 0.37320310 0.62679690 -0.37320310 1.0 0.38066174 0.61933826 -0.38066174 1.0 0.38812039 0.61187961 -0.38812039 1.0 0.39557903 0.60442097 -0.39557903 1.0 0.40303767 0.59696233 -0.40303767 1.0 0.41049631 0.58950369 -0.41049631 1.0 0.41795495 0.58204505 -0.41795495 1.0 0.42541359 0.57458641 -0.42541359 1.0 0.43287223 0.56712777 -0.43287223 1.0 0.44033087 0.55966913 -0.44033087 1.0 0.44778951 0.55221049 -0.44778951 1.0 0.45524815 0.54475185 -0.45524815 1.0 0.46270680 0.53729320 -0.46270680 1.0 0.47016544 0.52983456 -0.47016544 1.0 0.47762408 0.52237592 -0.47762408 1.0 0.48508272 0.51491728 -0.48508272 1.0 0.49254136 0.50745864 -0.49254136 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48780488 0.48780488 -0.48780488 1.0 0.47560976 0.47560976 -0.47560976 1.0 0.46341463 0.46341463 -0.46341463 1.0 0.45121951 0.45121951 -0.45121951 1.0 0.43902439 0.43902439 -0.43902439 1.0 0.42682927 0.42682927 -0.42682927 1.0 0.41463415 0.41463415 -0.41463415 1.0 0.40243902 0.40243902 -0.40243902 1.0 0.39024390 0.39024390 -0.39024390 1.0 0.37804878 0.37804878 -0.37804878 1.0 0.36585366 0.36585366 -0.36585366 1.0 0.35365854 0.35365854 -0.35365854 1.0 0.34146341 0.34146341 -0.34146341 1.0 0.32926829 0.32926829 -0.32926829 1.0 0.31707317 0.31707317 -0.31707317 1.0 0.30487805 0.30487805 -0.30487805 1.0 0.29268293 0.29268293 -0.29268293 1.0 0.28048780 0.28048780 -0.28048780 1.0 0.26829268 0.26829268 -0.26829268 1.0 0.25609756 0.25609756 -0.25609756 1.0 0.24390244 0.24390244 -0.24390244 1.0 0.23170732 0.23170732 -0.23170732 1.0 0.21951220 0.21951220 -0.21951220 1.0 0.20731707 0.20731707 -0.20731707 1.0 0.19512195 0.19512195 -0.19512195 1.0 0.18292683 0.18292683 -0.18292683 1.0 0.17073171 0.17073171 -0.17073171 1.0 0.15853659 0.15853659 -0.15853659 1.0 0.14634146 0.14634146 -0.14634146 1.0 0.13414634 0.13414634 -0.13414634 1.0 0.12195122 0.12195122 -0.12195122 1.0 0.10975610 0.10975610 -0.10975610 1.0 0.09756098 0.09756098 -0.09756098 1.0 0.08536585 0.08536585 -0.08536585 1.0 0.07317073 0.07317073 -0.07317073 1.0 0.06097561 0.06097561 -0.06097561 1.0 0.04878049 0.04878049 -0.04878049 1.0 0.03658537 0.03658537 -0.03658537 1.0 0.02439024 0.02439024 -0.02439024 1.0 0.01219512 0.01219512 -0.01219512 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01215620 -0.01215620 0.01215620 1.0 0.02431239 -0.02431239 0.02431239 1.0 0.03646859 -0.03646859 0.03646859 1.0 0.04862479 -0.04862479 0.04862479 1.0 0.06078099 -0.06078099 0.06078099 1.0 0.07293718 -0.07293718 0.07293718 1.0 0.08509338 -0.08509338 0.08509338 1.0 0.09724958 -0.09724958 0.09724958 1.0 0.10940578 -0.10940578 0.10940578 1.0 0.12156197 -0.12156197 0.12156197 1.0 0.13371817 -0.13371817 0.13371817 1.0 0.14587437 -0.14587437 0.14587437 1.0 0.15803057 -0.15803057 0.15803057 1.0 0.17018676 -0.17018676 0.17018676 1.0 0.18234296 -0.18234296 0.18234296 1.0 0.19449916 -0.19449916 0.19449916 1.0 0.20665535 -0.20665535 0.20665535 1.0 0.21881155 -0.21881155 0.21881155 1.0 0.23096775 -0.23096775 0.23096775 1.0 0.24312395 -0.24312395 0.24312395 1.0 0.25528014 -0.25528014 0.25528014 1.0 0.26743634 -0.26743634 0.26743634 1.0 0.27959254 -0.27959254 0.27959254 1.0 0.29174874 -0.29174874 0.29174874 1.0 0.30390493 -0.30390493 0.30390493 1.0 0.31606113 -0.31606113 0.31606113 1.0 0.32821733 -0.32821733 0.32821733 1.0 0.34037352 -0.34037352 0.34037352 1.0 0.35252972 -0.35252972 0.35252972 1.0 0.36468592 -0.36468592 0.36468592 1.0 0.37684212 -0.37684212 0.37684212 1.0 0.38899831 -0.38899831 0.38899831 1.0 0.40115451 -0.40115451 0.40115451 1.0 0.41331071 -0.41331071 0.41331071 1.0 0.42546691 -0.42546691 0.42546691 1.0 0.43762310 -0.43762310 0.43762310 1.0 0.44977930 -0.44977930 0.44977930 1.0 0.46193550 -0.46193550 0.46193550 1.0 0.47409170 -0.47409170 0.47409170 1.0 0.48624789 -0.48624789 0.48624789 1.0 0.49840409 -0.49840409 0.49840409 1.0 0.49840409 -0.49840409 0.49840409 1.0 0.49845912 -0.48121774 0.48121774 1.0 0.49851415 -0.46403139 0.46403139 1.0 0.49856918 -0.44684505 0.44684505 1.0 0.49862422 -0.42965870 0.42965870 1.0 0.49867925 -0.41247235 0.41247235 1.0 0.49873428 -0.39528600 0.39528600 1.0 0.49878931 -0.37809965 0.37809965 1.0 0.49884434 -0.36091331 0.36091331 1.0 0.49889937 -0.34372696 0.34372696 1.0 0.49895440 -0.32654061 0.32654061 1.0 0.49900943 -0.30935426 0.30935426 1.0 0.49906447 -0.29216791 0.29216791 1.0 0.49911950 -0.27498157 0.27498157 1.0 0.49917453 -0.25779522 0.25779522 1.0 0.49922956 -0.24060887 0.24060887 1.0 0.49928459 -0.22342252 0.22342252 1.0 0.49933962 -0.20623618 0.20623618 1.0 0.49939465 -0.18904983 0.18904983 1.0 0.49944969 -0.17186348 0.17186348 1.0 0.49950472 -0.15467713 0.15467713 1.0 0.49955975 -0.13749078 0.13749078 1.0 0.49961478 -0.12030444 0.12030444 1.0 0.49966981 -0.10311809 0.10311809 1.0 0.49972484 -0.08593174 0.08593174 1.0 0.49977987 -0.06874539 0.06874539 1.0 0.49983491 -0.05155904 0.05155904 1.0 0.49988994 -0.03437270 0.03437270 1.0 0.49994497 -0.01718635 0.01718635 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49242424 0.00757576 0.00757576 1.0 0.48484848 0.01515152 0.01515152 1.0 0.47727273 0.02272727 0.02272727 1.0 0.46969697 0.03030303 0.03030303 1.0 0.46212121 0.03787879 0.03787879 1.0 0.45454545 0.04545455 0.04545455 1.0 0.44696970 0.05303030 0.05303030 1.0 0.43939394 0.06060606 0.06060606 1.0 0.43181818 0.06818182 0.06818182 1.0 0.42424242 0.07575758 0.07575758 1.0 0.41666667 0.08333333 0.08333333 1.0 0.40909091 0.09090909 0.09090909 1.0 0.40151515 0.09848485 0.09848485 1.0 0.39393939 0.10606061 0.10606061 1.0 0.38636364 0.11363636 0.11363636 1.0 0.37878788 0.12121212 0.12121212 1.0 0.37121212 0.12878788 0.12878788 1.0 0.36363636 0.13636364 0.13636364 1.0 0.35606061 0.14393939 0.14393939 1.0 0.34848485 0.15151515 0.15151515 1.0 0.34090909 0.15909091 0.15909091 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32575758 0.17424242 0.17424242 1.0 0.31818182 0.18181818 0.18181818 1.0 0.31060606 0.18939394 0.18939394 1.0 0.30303030 0.19696970 0.19696970 1.0 0.29545455 0.20454545 0.20454545 1.0 0.28787879 0.21212121 0.21212121 1.0 0.28030303 0.21969697 0.21969697 1.0 0.27272727 0.22727273 0.22727273 1.0 0.26515152 0.23484848 0.23484848 1.0 0.25757576 0.24242424 0.24242424 1.0 0.25000000 0.25000000 0.25000000 1.0 0.34177263 -0.34177263 0.65503555 1.0 0.34923127 -0.34923127 0.64757691 1.0 0.35668991 -0.35668991 0.64011827 1.0 0.36414855 -0.36414855 0.63265963 1.0 0.37160719 -0.37160719 0.62520099 1.0 0.37906583 -0.37906583 0.61774235 1.0 0.38652447 -0.38652447 0.61028370 1.0 0.39398312 -0.39398312 0.60282506 1.0 0.40144176 -0.40144176 0.59536642 1.0 0.40890040 -0.40890040 0.58790778 1.0 0.41635904 -0.41635904 0.58044914 1.0 0.42381768 -0.42381768 0.57299050 1.0 0.43127632 -0.43127632 0.56553186 1.0 0.43873496 -0.43873496 0.55807322 1.0 0.44619360 -0.44619360 0.55061458 1.0 0.45365224 -0.45365224 0.54315594 1.0 0.46111088 -0.46111088 0.53569729 1.0 0.46856953 -0.46856953 0.52823865 1.0 0.47602817 -0.47602817 0.52078001 1.0 0.48348681 -0.48348681 0.51332137 1.0 0.49094545 -0.49094545 0.50586273 1.0 0.49840409 -0.49840409 0.49840409 1.0 0.50159591 0.49840409 -0.49840409 1.0 0.50000000 0.50000000 -0.50000000 1.0