! Pwscf input file created with ciftopw.py ! Compound: Hg2PCl2 &control calculation = 'bands' prefix = 'Hg2PCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1400199784855509 celldm(2) = 1.0000000000000000 celldm(3) = 1.2965125522055392 celldm(4) = 0.3395415601112986 celldm(5) = 0.3395415601112986 celldm(6) = 0.0890501832863881 nat = 10 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 303 0.00000000 0.00000000 0.00000000 1.0 0.01338726 0.01338726 0.00589334 1.0 0.02677452 0.02677452 0.01178668 1.0 0.04016178 0.04016178 0.01768001 1.0 0.05354904 0.05354904 0.02357335 1.0 0.06693630 0.06693630 0.02946669 1.0 0.08032356 0.08032356 0.03536003 1.0 0.09371082 0.09371082 0.04125337 1.0 0.10709808 0.10709808 0.04714671 1.0 0.12048534 0.12048534 0.05304004 1.0 0.13387260 0.13387260 0.05893338 1.0 0.14725986 0.14725986 0.06482672 1.0 0.16064712 0.16064712 0.07072006 1.0 0.17403438 0.17403438 0.07661340 1.0 0.18742164 0.18742164 0.08250673 1.0 0.20080890 0.20080890 0.08840007 1.0 0.21419616 0.21419616 0.09429341 1.0 0.22758342 0.22758342 0.10018675 1.0 0.24097068 0.24097068 0.10608009 1.0 0.25435794 0.25435794 0.11197342 1.0 0.26774520 0.26774520 0.11786676 1.0 0.28113246 0.28113246 0.12376010 1.0 0.29451972 0.29451972 0.12965344 1.0 0.30790698 0.30790698 0.13554678 1.0 0.32129424 0.32129424 0.14144012 1.0 0.33468150 0.33468150 0.14733345 1.0 0.34806876 0.34806876 0.15322679 1.0 0.36145602 0.36145602 0.15912013 1.0 0.37484328 0.37484328 0.16501347 1.0 0.38823054 0.38823054 0.17090681 1.0 0.40161780 0.40161780 0.17680014 1.0 0.41500506 0.41500506 0.18269348 1.0 0.42839232 0.42839232 0.18858682 1.0 0.44177958 0.44177958 0.19448016 1.0 0.45516684 0.45516684 0.20037350 1.0 0.46855410 0.46855410 0.20626683 1.0 0.48194136 0.48194136 0.21216017 1.0 0.49532862 0.49532862 0.21805351 1.0 0.50871588 0.50871588 0.22394685 1.0 0.52210314 0.52210314 0.22984019 1.0 0.53549040 0.53549040 0.23573353 1.0 0.54887766 0.54887766 0.24162686 1.0 0.54887766 0.54887766 0.24162686 1.0 0.55506310 0.55506310 0.26524548 1.0 0.56124854 0.56124854 0.28886409 1.0 0.56743398 0.56743398 0.31248270 1.0 0.57361942 0.57361942 0.33610131 1.0 0.57980486 0.57980486 0.35971992 1.0 0.58599029 0.58599029 0.38333854 1.0 0.59217573 0.59217573 0.40695715 1.0 0.59836117 0.59836117 0.43057576 1.0 0.60454661 0.60454661 0.45419437 1.0 0.61073205 0.61073205 0.47781299 1.0 0.61691749 0.61691749 0.50143160 1.0 0.62310293 0.62310293 0.52505021 1.0 0.62928837 0.62928837 0.54866882 1.0 0.63547381 0.63547381 0.57228743 1.0 0.64165925 0.64165925 0.59590605 1.0 0.64784469 0.64784469 0.61952466 1.0 0.64784469 0.64784469 0.61952466 1.0 0.63959744 0.63959744 0.62969984 1.0 0.63135019 0.63135019 0.63987503 1.0 0.62310293 0.62310293 0.65005021 1.0 0.61485568 0.61485568 0.66022539 1.0 0.60660843 0.60660843 0.67040058 1.0 0.59836117 0.59836117 0.68057576 1.0 0.59011392 0.59011392 0.69075094 1.0 0.58186667 0.58186667 0.70092613 1.0 0.57361942 0.57361942 0.71110131 1.0 0.56537216 0.56537216 0.72127650 1.0 0.55712491 0.55712491 0.73145168 1.0 0.54887766 0.54887766 0.74162686 1.0 0.54063040 0.54063040 0.75180205 1.0 0.53238315 0.53238315 0.76197723 1.0 0.52413590 0.52413590 0.77215242 1.0 0.51588864 0.51588864 0.78232760 1.0 0.50764139 0.50764139 0.79250278 1.0 0.49939414 0.49939414 0.80267797 1.0 0.49114688 0.49114688 0.81285315 1.0 0.48289963 0.48289963 0.82302833 1.0 0.47465238 0.47465238 0.83320352 1.0 0.46640512 0.46640512 0.84337870 1.0 0.45815787 0.45815787 0.85355389 1.0 0.44991062 0.44991062 0.86372907 1.0 0.44991062 0.44991062 0.86372907 1.0 0.43627696 0.43627696 0.85270698 1.0 0.42264331 0.42264331 0.84168488 1.0 0.40900965 0.40900965 0.83066279 1.0 0.39537600 0.39537600 0.81964070 1.0 0.38174234 0.38174234 0.80861860 1.0 0.36810869 0.36810869 0.79759651 1.0 0.35447503 0.35447503 0.78657442 1.0 0.34084138 0.34084138 0.77555233 1.0 0.32720772 0.32720772 0.76453023 1.0 0.31357407 0.31357407 0.75350814 1.0 0.29994041 0.29994041 0.74248605 1.0 0.28630676 0.28630676 0.73146395 1.0 0.27267310 0.27267310 0.72044186 1.0 0.25903945 0.25903945 0.70941977 1.0 0.24540579 0.24540579 0.69839767 1.0 0.23177214 0.23177214 0.68737558 1.0 0.21813848 0.21813848 0.67635349 1.0 0.20450483 0.20450483 0.66533140 1.0 0.19087117 0.19087117 0.65430930 1.0 0.17723752 0.17723752 0.64328721 1.0 0.16360386 0.16360386 0.63226512 1.0 0.14997021 0.14997021 0.62124302 1.0 0.13633655 0.13633655 0.61022093 1.0 0.12270290 0.12270290 0.59919884 1.0 0.10906924 0.10906924 0.58817674 1.0 0.09543559 0.09543559 0.57715465 1.0 0.08180193 0.08180193 0.56613256 1.0 0.06816828 0.06816828 0.55511047 1.0 0.05453462 0.05453462 0.54408837 1.0 0.04090097 0.04090097 0.53306628 1.0 0.02726731 0.02726731 0.52204419 1.0 0.01363366 0.01363366 0.51102209 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01250000 -0.01250000 0.50000000 1.0 0.02500000 -0.02500000 0.50000000 1.0 0.03750000 -0.03750000 0.50000000 1.0 0.05000000 -0.05000000 0.50000000 1.0 0.06250000 -0.06250000 0.50000000 1.0 0.07500000 -0.07500000 0.50000000 1.0 0.08750000 -0.08750000 0.50000000 1.0 0.10000000 -0.10000000 0.50000000 1.0 0.11250000 -0.11250000 0.50000000 1.0 0.12500000 -0.12500000 0.50000000 1.0 0.13750000 -0.13750000 0.50000000 1.0 0.15000000 -0.15000000 0.50000000 1.0 0.16250000 -0.16250000 0.50000000 1.0 0.17500000 -0.17500000 0.50000000 1.0 0.18750000 -0.18750000 0.50000000 1.0 0.20000000 -0.20000000 0.50000000 1.0 0.21250000 -0.21250000 0.50000000 1.0 0.22500000 -0.22500000 0.50000000 1.0 0.23750000 -0.23750000 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.26250000 -0.26250000 0.50000000 1.0 0.27500000 -0.27500000 0.50000000 1.0 0.28750000 -0.28750000 0.50000000 1.0 0.30000000 -0.30000000 0.50000000 1.0 0.31250000 -0.31250000 0.50000000 1.0 0.32500000 -0.32500000 0.50000000 1.0 0.33750000 -0.33750000 0.50000000 1.0 0.35000000 -0.35000000 0.50000000 1.0 0.36250000 -0.36250000 0.50000000 1.0 0.37500000 -0.37500000 0.50000000 1.0 0.38750000 -0.38750000 0.50000000 1.0 0.40000000 -0.40000000 0.50000000 1.0 0.41250000 -0.41250000 0.50000000 1.0 0.42500000 -0.42500000 0.50000000 1.0 0.43750000 -0.43750000 0.50000000 1.0 0.45000000 -0.45000000 0.50000000 1.0 0.46250000 -0.46250000 0.50000000 1.0 0.47500000 -0.47500000 0.50000000 1.0 0.48750000 -0.48750000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48655957 -0.51344043 0.48913412 1.0 0.47311915 -0.52688085 0.47826824 1.0 0.45967872 -0.54032128 0.46740237 1.0 0.44623829 -0.55376171 0.45653649 1.0 0.43279787 -0.56720213 0.44567061 1.0 0.41935744 -0.58064256 0.43480473 1.0 0.40591701 -0.59408299 0.42393885 1.0 0.39247659 -0.60752341 0.41307298 1.0 0.37903616 -0.62096384 0.40220710 1.0 0.36559573 -0.63440427 0.39134122 1.0 0.35215531 -0.64784469 0.38047534 1.0 0.55008938 -0.44991062 0.13627093 1.0 0.54390394 -0.45609606 0.11265232 1.0 0.53771850 -0.46228150 0.08903371 1.0 0.53153306 -0.46846694 0.06541509 1.0 0.52534762 -0.47465238 0.04179648 1.0 0.51916218 -0.48083782 0.01817787 1.0 0.51297674 -0.48702326 -0.00544074 1.0 0.50679130 -0.49320870 -0.02905935 1.0 0.50060586 -0.49939414 -0.05267797 1.0 0.49442042 -0.50557958 -0.07629658 1.0 0.48823498 -0.51176502 -0.09991519 1.0 0.48204954 -0.51795046 -0.12353380 1.0 0.47586410 -0.52413590 -0.14715242 1.0 0.46967866 -0.53032134 -0.17077103 1.0 0.46349322 -0.53650678 -0.19438964 1.0 0.45730778 -0.54269222 -0.21800825 1.0 0.45112234 -0.54887766 -0.24162686 1.0 0.45112234 -0.54887766 -0.24162686 1.0 0.45556577 -0.54443423 -0.21966079 1.0 0.46000919 -0.53999081 -0.19769471 1.0 0.46445261 -0.53554739 -0.17572863 1.0 0.46889604 -0.53110396 -0.15376255 1.0 0.47333946 -0.52666054 -0.13179647 1.0 0.47778288 -0.52221712 -0.10983039 1.0 0.48222631 -0.51777369 -0.08786431 1.0 0.48666973 -0.51333027 -0.06589824 1.0 0.49111315 -0.50888685 -0.04393216 1.0 0.49555658 -0.50444342 -0.02196608 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48750000 -0.48750000 -0.00000000 1.0 0.47500000 -0.47500000 -0.00000000 1.0 0.46250000 -0.46250000 -0.00000000 1.0 0.45000000 -0.45000000 -0.00000000 1.0 0.43750000 -0.43750000 -0.00000000 1.0 0.42500000 -0.42500000 -0.00000000 1.0 0.41250000 -0.41250000 -0.00000000 1.0 0.40000000 -0.40000000 -0.00000000 1.0 0.38750000 -0.38750000 -0.00000000 1.0 0.37500000 -0.37500000 -0.00000000 1.0 0.36250000 -0.36250000 -0.00000000 1.0 0.35000000 -0.35000000 -0.00000000 1.0 0.33750000 -0.33750000 -0.00000000 1.0 0.32500000 -0.32500000 -0.00000000 1.0 0.31250000 -0.31250000 -0.00000000 1.0 0.30000000 -0.30000000 -0.00000000 1.0 0.28750000 -0.28750000 -0.00000000 1.0 0.27500000 -0.27500000 -0.00000000 1.0 0.26250000 -0.26250000 -0.00000000 1.0 0.25000000 -0.25000000 -0.00000000 1.0 0.23750000 -0.23750000 -0.00000000 1.0 0.22500000 -0.22500000 -0.00000000 1.0 0.21250000 -0.21250000 -0.00000000 1.0 0.20000000 -0.20000000 -0.00000000 1.0 0.18750000 -0.18750000 -0.00000000 1.0 0.17500000 -0.17500000 -0.00000000 1.0 0.16250000 -0.16250000 -0.00000000 1.0 0.15000000 -0.15000000 -0.00000000 1.0 0.13750000 -0.13750000 -0.00000000 1.0 0.12500000 -0.12500000 -0.00000000 1.0 0.11250000 -0.11250000 -0.00000000 1.0 0.10000000 -0.10000000 -0.00000000 1.0 0.08750000 -0.08750000 -0.00000000 1.0 0.07500000 -0.07500000 -0.00000000 1.0 0.06250000 -0.06250000 -0.00000000 1.0 0.05000000 -0.05000000 -0.00000000 1.0 0.03750000 -0.03750000 -0.00000000 1.0 0.02500000 -0.02500000 -0.00000000 1.0 0.01250000 -0.01250000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 0.00000000 -0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 -0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 0.00000000 -0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 -0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.48387097 1.0 0.46774194 0.00000000 0.46774194 1.0 0.45161290 0.00000000 0.45161290 1.0 0.43548387 0.00000000 0.43548387 1.0 0.41935484 0.00000000 0.41935484 1.0 0.40322581 -0.00000000 0.40322581 1.0 0.38709677 0.00000000 0.38709677 1.0 0.37096774 0.00000000 0.37096774 1.0 0.35483871 0.00000000 0.35483871 1.0 0.33870968 0.00000000 0.33870968 1.0 0.32258065 0.00000000 0.32258065 1.0 0.30645161 0.00000000 0.30645161 1.0 0.29032258 0.00000000 0.29032258 1.0 0.27419355 0.00000000 0.27419355 1.0 0.25806452 0.00000000 0.25806452 1.0 0.24193548 0.00000000 0.24193548 1.0 0.22580645 0.00000000 0.22580645 1.0 0.20967742 0.00000000 0.20967742 1.0 0.19354839 0.00000000 0.19354839 1.0 0.17741935 0.00000000 0.17741935 1.0 0.16129032 0.00000000 0.16129032 1.0 0.14516129 0.00000000 0.14516129 1.0 0.12903226 0.00000000 0.12903226 1.0 0.11290323 -0.00000000 0.11290323 1.0 0.09677419 0.00000000 0.09677419 1.0 0.08064516 0.00000000 0.08064516 1.0 0.06451613 0.00000000 0.06451613 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.03225806 0.00000000 0.03225806 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0