! Pwscf input file created with ciftopw.py ! Compound: Hg &control calculation = 'bands' prefix = 'Hg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.6550050220825003 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.3298554148588529 celldm(5) = 0.3298554148588529 celldm(6) = 0.3298554148588529 nat = 1 ntyp = 1 ecutwfc = 43.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 438 0.00000000 0.00000000 0.00000000 1.0 0.00862069 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.02586207 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.04310345 0.00000000 -0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06034483 0.00000000 -0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.07758621 0.00000000 -0.00000000 1.0 0.08620690 0.00000000 -0.00000000 1.0 0.09482759 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.11206897 0.00000000 0.00000000 1.0 0.12068966 0.00000000 -0.00000000 1.0 0.12931034 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.14655172 0.00000000 -0.00000000 1.0 0.15517241 0.00000000 -0.00000000 1.0 0.16379310 0.00000000 0.00000000 1.0 0.17241379 0.00000000 -0.00000000 1.0 0.18103448 0.00000000 -0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.19827586 0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.21551724 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.23275862 0.00000000 0.00000000 1.0 0.24137931 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.26724138 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.28448276 0.00000000 0.00000000 1.0 0.29310345 0.00000000 -0.00000000 1.0 0.30172414 0.00000000 0.00000000 1.0 0.31034483 0.00000000 -0.00000000 1.0 0.31896552 0.00000000 -0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.33620690 0.00000000 0.00000000 1.0 0.34482759 0.00000000 -0.00000000 1.0 0.35344828 0.00000000 0.00000000 1.0 0.36206897 0.00000000 -0.00000000 1.0 0.37068966 0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.38793103 0.00000000 0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.40517241 0.00000000 0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.42241379 0.00000000 -0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.43965517 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.45689655 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.47413793 0.00000000 0.00000000 1.0 0.48275862 0.00000000 -0.00000000 1.0 0.49137931 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00547741 -0.00547741 1.0 0.50000000 0.01095481 -0.01095481 1.0 0.50000000 0.01643222 -0.01643222 1.0 0.50000000 0.02190962 -0.02190962 1.0 0.50000000 0.02738703 -0.02738703 1.0 0.50000000 0.03286443 -0.03286443 1.0 0.50000000 0.03834184 -0.03834184 1.0 0.50000000 0.04381924 -0.04381924 1.0 0.50000000 0.04929665 -0.04929665 1.0 0.50000000 0.05477405 -0.05477405 1.0 0.50000000 0.06025146 -0.06025146 1.0 0.50000000 0.06572887 -0.06572887 1.0 0.50000000 0.07120627 -0.07120627 1.0 0.50000000 0.07668368 -0.07668368 1.0 0.50000000 0.08216108 -0.08216108 1.0 0.50000000 0.08763849 -0.08763849 1.0 0.50000000 0.09311589 -0.09311589 1.0 0.50000000 0.09859330 -0.09859330 1.0 0.50000000 0.10407070 -0.10407070 1.0 0.50000000 0.10954811 -0.10954811 1.0 0.50000000 0.11502551 -0.11502551 1.0 0.50000000 0.12050292 -0.12050292 1.0 0.50000000 0.12598032 -0.12598032 1.0 0.50000000 0.13145773 -0.13145773 1.0 0.50000000 0.13693514 -0.13693514 1.0 0.50000000 0.14241254 -0.14241254 1.0 0.50000000 0.14788995 -0.14788995 1.0 0.50000000 0.15336735 -0.15336735 1.0 0.50000000 0.15884476 -0.15884476 1.0 0.50000000 0.16432216 -0.16432216 1.0 0.50000000 0.16979957 -0.16979957 1.0 0.50000000 0.17527697 -0.17527697 1.0 0.50000000 0.18075438 -0.18075438 1.0 0.50000000 0.18623178 -0.18623178 1.0 0.50000000 0.19170919 -0.19170919 1.0 0.50000000 0.19718660 -0.19718660 1.0 0.50000000 0.20266400 -0.20266400 1.0 0.50000000 0.20814141 -0.20814141 1.0 0.50000000 0.21361881 -0.21361881 1.0 0.50000000 0.21909622 -0.21909622 1.0 0.50000000 0.22457362 -0.22457362 1.0 0.50000000 0.23005103 -0.23005103 1.0 0.50000000 0.23552843 -0.23552843 1.0 0.50000000 0.24100584 -0.24100584 1.0 0.50000000 0.24648324 -0.24648324 1.0 0.50000000 0.25196065 -0.25196065 1.0 0.50000000 0.25743805 -0.25743805 1.0 0.50000000 0.26291546 -0.26291546 1.0 0.50000000 0.26839287 -0.26839287 1.0 0.50000000 0.27387027 -0.27387027 1.0 0.50000000 0.27934768 -0.27934768 1.0 0.50000000 0.28482508 -0.28482508 1.0 0.50000000 0.29030249 -0.29030249 1.0 0.50000000 0.29577989 -0.29577989 1.0 0.50000000 0.30125730 -0.30125730 1.0 0.69874270 0.50000000 0.30125730 1.0 0.69337128 0.50000000 0.30662872 1.0 0.68799985 0.50000000 0.31200015 1.0 0.68262843 0.50000000 0.31737157 1.0 0.67725700 0.50000000 0.32274300 1.0 0.67188558 0.50000000 0.32811442 1.0 0.66651416 0.50000000 0.33348584 1.0 0.66114273 0.50000000 0.33885727 1.0 0.65577131 0.50000000 0.34422869 1.0 0.65039988 0.50000000 0.34960012 1.0 0.64502846 0.50000000 0.35497154 1.0 0.63965703 0.50000000 0.36034297 1.0 0.63428561 0.50000000 0.36571439 1.0 0.62891419 0.50000000 0.37108581 1.0 0.62354276 0.50000000 0.37645724 1.0 0.61817134 0.50000000 0.38182866 1.0 0.61279991 0.50000000 0.38720009 1.0 0.60742849 0.50000000 0.39257151 1.0 0.60205706 0.50000000 0.39794294 1.0 0.59668564 0.50000000 0.40331436 1.0 0.59131421 0.50000000 0.40868579 1.0 0.58594279 0.50000000 0.41405721 1.0 0.58057137 0.50000000 0.41942863 1.0 0.57519994 0.50000000 0.42480006 1.0 0.56982852 0.50000000 0.43017148 1.0 0.56445709 0.50000000 0.43554291 1.0 0.55908567 0.50000000 0.44091433 1.0 0.55371424 0.50000000 0.44628576 1.0 0.54834282 0.50000000 0.45165718 1.0 0.54297140 0.50000000 0.45702860 1.0 0.53759997 0.50000000 0.46240003 1.0 0.53222855 0.50000000 0.46777145 1.0 0.52685712 0.50000000 0.47314288 1.0 0.52148570 0.50000000 0.47851430 1.0 0.51611427 0.50000000 0.48388573 1.0 0.51074285 0.50000000 0.48925715 1.0 0.50537142 0.50000000 0.49462858 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49295775 0.49295775 0.49295775 1.0 0.48591549 0.48591549 0.48591549 1.0 0.47887324 0.47887324 0.47887324 1.0 0.47183099 0.47183099 0.47183099 1.0 0.46478873 0.46478873 0.46478873 1.0 0.45774648 0.45774648 0.45774648 1.0 0.45070423 0.45070423 0.45070423 1.0 0.44366197 0.44366197 0.44366197 1.0 0.43661972 0.43661972 0.43661972 1.0 0.42957746 0.42957746 0.42957746 1.0 0.42253521 0.42253521 0.42253521 1.0 0.41549296 0.41549296 0.41549296 1.0 0.40845070 0.40845070 0.40845070 1.0 0.40140845 0.40140845 0.40140845 1.0 0.39436620 0.39436620 0.39436620 1.0 0.38732394 0.38732394 0.38732394 1.0 0.38028169 0.38028169 0.38028169 1.0 0.37323944 0.37323944 0.37323944 1.0 0.36619718 0.36619718 0.36619718 1.0 0.35915493 0.35915493 0.35915493 1.0 0.35211268 0.35211268 0.35211268 1.0 0.34507042 0.34507042 0.34507042 1.0 0.33802817 0.33802817 0.33802817 1.0 0.33098592 0.33098592 0.33098592 1.0 0.32394366 0.32394366 0.32394366 1.0 0.31690141 0.31690141 0.31690141 1.0 0.30985915 0.30985915 0.30985915 1.0 0.30281690 0.30281690 0.30281690 1.0 0.29577465 0.29577465 0.29577465 1.0 0.28873239 0.28873239 0.28873239 1.0 0.28169014 0.28169014 0.28169014 1.0 0.27464789 0.27464789 0.27464789 1.0 0.26760563 0.26760563 0.26760563 1.0 0.26056338 0.26056338 0.26056338 1.0 0.25352113 0.25352113 0.25352113 1.0 0.24647887 0.24647887 0.24647887 1.0 0.23943662 0.23943662 0.23943662 1.0 0.23239437 0.23239437 0.23239437 1.0 0.22535211 0.22535211 0.22535211 1.0 0.21830986 0.21830986 0.21830986 1.0 0.21126761 0.21126761 0.21126761 1.0 0.20422535 0.20422535 0.20422535 1.0 0.19718310 0.19718310 0.19718310 1.0 0.19014085 0.19014085 0.19014085 1.0 0.18309859 0.18309859 0.18309859 1.0 0.17605634 0.17605634 0.17605634 1.0 0.16901408 0.16901408 0.16901408 1.0 0.16197183 0.16197183 0.16197183 1.0 0.15492958 0.15492958 0.15492958 1.0 0.14788732 0.14788732 0.14788732 1.0 0.14084507 0.14084507 0.14084507 1.0 0.13380282 0.13380282 0.13380282 1.0 0.12676056 0.12676056 0.12676056 1.0 0.11971831 0.11971831 0.11971831 1.0 0.11267606 0.11267606 0.11267606 1.0 0.10563380 0.10563380 0.10563380 1.0 0.09859155 0.09859155 0.09859155 1.0 0.09154930 0.09154930 0.09154930 1.0 0.08450704 0.08450704 0.08450704 1.0 0.07746479 0.07746479 0.07746479 1.0 0.07042254 0.07042254 0.07042254 1.0 0.06338028 0.06338028 0.06338028 1.0 0.05633803 0.05633803 0.05633803 1.0 0.04929577 0.04929577 0.04929577 1.0 0.04225352 0.04225352 0.04225352 1.0 0.03521127 0.03521127 0.03521127 1.0 0.02816901 0.02816901 0.02816901 1.0 0.02112676 0.02112676 0.02112676 1.0 0.01408451 0.01408451 0.01408451 1.0 0.00704225 0.00704225 0.00704225 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00548806 0.00000000 -0.00548806 1.0 0.01097613 0.00000000 -0.01097613 1.0 0.01646419 0.00000000 -0.01646419 1.0 0.02195225 0.00000000 -0.02195225 1.0 0.02744032 -0.00000000 -0.02744032 1.0 0.03292838 0.00000000 -0.03292838 1.0 0.03841645 0.00000000 -0.03841645 1.0 0.04390451 0.00000000 -0.04390451 1.0 0.04939257 -0.00000000 -0.04939257 1.0 0.05488064 -0.00000000 -0.05488064 1.0 0.06036870 0.00000000 -0.06036870 1.0 0.06585676 0.00000000 -0.06585676 1.0 0.07134483 0.00000000 -0.07134483 1.0 0.07683289 0.00000000 -0.07683289 1.0 0.08232096 0.00000000 -0.08232096 1.0 0.08780902 0.00000000 -0.08780902 1.0 0.09329708 0.00000000 -0.09329708 1.0 0.09878515 -0.00000000 -0.09878515 1.0 0.10427321 0.00000000 -0.10427321 1.0 0.10976127 -0.00000000 -0.10976127 1.0 0.11524934 0.00000000 -0.11524934 1.0 0.12073740 0.00000000 -0.12073740 1.0 0.12622546 0.00000000 -0.12622546 1.0 0.13171353 0.00000000 -0.13171353 1.0 0.13720159 0.00000000 -0.13720159 1.0 0.14268966 0.00000000 -0.14268966 1.0 0.14817772 0.00000000 -0.14817772 1.0 0.15366578 0.00000000 -0.15366578 1.0 0.15915385 0.00000000 -0.15915385 1.0 0.16464191 0.00000000 -0.16464191 1.0 0.17012997 -0.00000000 -0.17012997 1.0 0.17561804 0.00000000 -0.17561804 1.0 0.18110610 0.00000000 -0.18110610 1.0 0.18659417 0.00000000 -0.18659417 1.0 0.19208223 -0.00000000 -0.19208223 1.0 0.19757029 -0.00000000 -0.19757029 1.0 0.20305836 0.00000000 -0.20305836 1.0 0.20854642 0.00000000 -0.20854642 1.0 0.21403448 0.00000000 -0.21403448 1.0 0.21952255 -0.00000000 -0.21952255 1.0 0.22501061 0.00000000 -0.22501061 1.0 0.23049867 0.00000000 -0.23049867 1.0 0.23598674 -0.00000000 -0.23598674 1.0 0.24147480 0.00000000 -0.24147480 1.0 0.24696287 0.00000000 -0.24696287 1.0 0.25245093 0.00000000 -0.25245093 1.0 0.25793899 0.00000000 -0.25793899 1.0 0.26342706 0.00000000 -0.26342706 1.0 0.26891512 0.00000000 -0.26891512 1.0 0.27440318 0.00000000 -0.27440318 1.0 0.27989125 0.00000000 -0.27989125 1.0 0.28537931 0.00000000 -0.28537931 1.0 0.29086738 -0.00000000 -0.29086738 1.0 0.29635544 0.00000000 -0.29635544 1.0 0.30184350 0.00000000 -0.30184350 1.0 0.30733157 0.00000000 -0.30733157 1.0 0.31281963 0.00000000 -0.31281963 1.0 0.31830769 0.00000000 -0.31830769 1.0 0.32379576 0.00000000 -0.32379576 1.0 0.32928382 0.00000000 -0.32928382 1.0 0.33477188 -0.00000000 -0.33477188 1.0 0.34025995 -0.00000000 -0.34025995 1.0 0.34574801 0.00000000 -0.34574801 1.0 0.35123608 0.00000000 -0.35123608 1.0 0.35672414 0.00000000 -0.35672414 1.0 0.36221220 0.00000000 -0.36221220 1.0 0.36770027 0.00000000 -0.36770027 1.0 0.37318833 0.00000000 -0.37318833 1.0 0.37867639 0.00000000 -0.37867639 1.0 0.38416446 -0.00000000 -0.38416446 1.0 0.38965252 -0.00000000 -0.38965252 1.0 0.39514059 -0.00000000 -0.39514059 1.0 0.40062865 0.00000000 -0.40062865 1.0 0.59937135 0.40062865 0.00000000 1.0 0.59414128 0.40585872 0.00000000 1.0 0.58891121 0.41108879 0.00000000 1.0 0.58368114 0.41631886 0.00000000 1.0 0.57845107 0.42154893 0.00000000 1.0 0.57322100 0.42677900 0.00000000 1.0 0.56799092 0.43200908 0.00000000 1.0 0.56276085 0.43723915 0.00000000 1.0 0.55753078 0.44246922 0.00000000 1.0 0.55230071 0.44769929 0.00000000 1.0 0.54707064 0.45292936 0.00000000 1.0 0.54184057 0.45815943 0.00000000 1.0 0.53661050 0.46338950 0.00000000 1.0 0.53138043 0.46861957 0.00000000 1.0 0.52615036 0.47384964 0.00000000 1.0 0.52092028 0.47907972 0.00000000 1.0 0.51569021 0.48430979 0.00000000 1.0 0.51046014 0.48953986 0.00000000 1.0 0.50523007 0.49476993 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50310535 0.50310535 0.00941429 1.0 0.50621071 0.50621071 0.01882858 1.0 0.50931606 0.50931606 0.02824287 1.0 0.51242142 0.51242142 0.03765716 1.0 0.51552677 0.51552677 0.04707145 1.0 0.51863213 0.51863213 0.05648574 1.0 0.52173748 0.52173748 0.06590003 1.0 0.52484284 0.52484284 0.07531432 1.0 0.52794819 0.52794819 0.08472862 1.0 0.53105355 0.53105355 0.09414291 1.0 0.53415890 0.53415890 0.10355720 1.0 0.53726426 0.53726426 0.11297149 1.0 0.54036961 0.54036961 0.12238578 1.0 0.54347497 0.54347497 0.13180007 1.0 0.54658032 0.54658032 0.14121436 1.0 0.54968568 0.54968568 0.15062865 1.0 0.55279103 0.55279103 0.16004294 1.0 0.55589638 0.55589638 0.16945723 1.0 0.55900174 0.55900174 0.17887152 1.0 0.56210709 0.56210709 0.18828581 1.0 0.56521245 0.56521245 0.19770010 1.0 0.56831780 0.56831780 0.20711439 1.0 0.57142316 0.57142316 0.21652868 1.0 0.57452851 0.57452851 0.22594297 1.0 0.57763387 0.57763387 0.23535726 1.0 0.58073922 0.58073922 0.24477155 1.0 0.58384458 0.58384458 0.25418585 1.0 0.58694993 0.58694993 0.26360014 1.0 0.59005529 0.59005529 0.27301443 1.0 0.59316064 0.59316064 0.28242872 1.0 0.59626600 0.59626600 0.29184301 1.0 0.59937135 0.59937135 0.30125730 1.0 0.59937135 0.59937135 0.30125730 1.0 0.59626600 0.59626600 0.30746801 1.0 0.59316064 0.59316064 0.31367872 1.0 0.59005529 0.59005529 0.31988943 1.0 0.58694993 0.58694993 0.32610014 1.0 0.58384458 0.58384458 0.33231085 1.0 0.58073922 0.58073922 0.33852155 1.0 0.57763387 0.57763387 0.34473226 1.0 0.57452851 0.57452851 0.35094297 1.0 0.57142316 0.57142316 0.35715368 1.0 0.56831780 0.56831780 0.36336439 1.0 0.56521245 0.56521245 0.36957510 1.0 0.56210709 0.56210709 0.37578581 1.0 0.55900174 0.55900174 0.38199652 1.0 0.55589638 0.55589638 0.38820723 1.0 0.55279103 0.55279103 0.39441794 1.0 0.54968568 0.54968568 0.40062865 1.0 0.54658032 0.54658032 0.40683936 1.0 0.54347497 0.54347497 0.41305007 1.0 0.54036961 0.54036961 0.41926078 1.0 0.53726426 0.53726426 0.42547149 1.0 0.53415890 0.53415890 0.43168220 1.0 0.53105355 0.53105355 0.43789291 1.0 0.52794819 0.52794819 0.44410362 1.0 0.52484284 0.52484284 0.45031432 1.0 0.52173748 0.52173748 0.45652503 1.0 0.51863213 0.51863213 0.46273574 1.0 0.51552677 0.51552677 0.46894645 1.0 0.51242142 0.51242142 0.47515716 1.0 0.50931606 0.50931606 0.48136787 1.0 0.50621071 0.50621071 0.48757858 1.0 0.50310535 0.50310535 0.49378929 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50382198 0.00770440 0.00770440 1.0 0.50764395 0.01540879 0.01540879 1.0 0.51146593 0.02311319 0.02311319 1.0 0.51528790 0.03081759 0.03081759 1.0 0.51910988 0.03852199 0.03852199 1.0 0.52293185 0.04622638 0.04622638 1.0 0.52675383 0.05393078 0.05393078 1.0 0.53057580 0.06163518 0.06163518 1.0 0.53439778 0.06933957 0.06933957 1.0 0.53821975 0.07704397 0.07704397 1.0 0.54204173 0.08474837 0.08474837 1.0 0.54586370 0.09245277 0.09245277 1.0 0.54968568 0.10015716 0.10015716 1.0 0.55350765 0.10786156 0.10786156 1.0 0.55732963 0.11556596 0.11556596 1.0 0.56115160 0.12327035 0.12327035 1.0 0.56497358 0.13097475 0.13097475 1.0 0.56879555 0.13867915 0.13867915 1.0 0.57261753 0.14638354 0.14638354 1.0 0.57643950 0.15408794 0.15408794 1.0 0.58026148 0.16179234 0.16179234 1.0 0.58408345 0.16949674 0.16949674 1.0 0.58790543 0.17720113 0.17720113 1.0 0.59172740 0.18490553 0.18490553 1.0 0.59554938 0.19260993 0.19260993 1.0 0.59937135 0.20031432 0.20031432 1.0 0.60319333 0.20801872 0.20801872 1.0 0.60701530 0.21572312 0.21572312 1.0 0.61083728 0.22342752 0.22342752 1.0 0.61465925 0.23113191 0.23113191 1.0 0.61848123 0.23883631 0.23883631 1.0 0.62230320 0.24654071 0.24654071 1.0 0.62612518 0.25424510 0.25424510 1.0 0.62994715 0.26194950 0.26194950 1.0 0.63376913 0.26965390 0.26965390 1.0 0.63759110 0.27735830 0.27735830 1.0 0.64141308 0.28506269 0.28506269 1.0 0.64523505 0.29276709 0.29276709 1.0 0.64905703 0.30047149 0.30047149 1.0 0.65287900 0.30817588 0.30817588 1.0 0.65670098 0.31588028 0.31588028 1.0 0.66052295 0.32358468 0.32358468 1.0 0.66434493 0.33128908 0.33128908 1.0 0.66816690 0.33899347 0.33899347 1.0 0.67198888 0.34669787 0.34669787 1.0 0.67581085 0.35440227 0.35440227 1.0 0.67963283 0.36210666 0.36210666 1.0 0.68345480 0.36981106 0.36981106 1.0 0.68727678 0.37751546 0.37751546 1.0 0.69109875 0.38521985 0.38521985 1.0 0.69492073 0.39292425 0.39292425 1.0 0.69874270 0.40062865 0.40062865 1.0