! Pwscf input file created with ciftopw.py ! Compound: SiBr3 &control calculation = 'bands' prefix = 'SiBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4933610954676890 celldm(2) = 1.0000000000000000 celldm(3) = 1.1354817905623857 celldm(4) = 0.1590685809288003 celldm(5) = 0.1590685809288003 celldm(6) = -0.4967430285213579 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 0.00000000 0.00000000 1.0 0.01012299 0.01012299 0.00182841 1.0 0.02024598 0.02024598 0.00365682 1.0 0.03036897 0.03036897 0.00548523 1.0 0.04049196 0.04049196 0.00731364 1.0 0.05061495 0.05061495 0.00914205 1.0 0.06073794 0.06073794 0.01097046 1.0 0.07086093 0.07086093 0.01279886 1.0 0.08098392 0.08098392 0.01462727 1.0 0.09110691 0.09110691 0.01645568 1.0 0.10122990 0.10122990 0.01828409 1.0 0.11135289 0.11135289 0.02011250 1.0 0.12147588 0.12147588 0.02194091 1.0 0.13159887 0.13159887 0.02376932 1.0 0.14172186 0.14172186 0.02559773 1.0 0.15184485 0.15184485 0.02742614 1.0 0.16196784 0.16196784 0.02925455 1.0 0.17209084 0.17209084 0.03108296 1.0 0.18221383 0.18221383 0.03291137 1.0 0.19233682 0.19233682 0.03473978 1.0 0.20245981 0.20245981 0.03656818 1.0 0.21258280 0.21258280 0.03839659 1.0 0.22270579 0.22270579 0.04022500 1.0 0.23282878 0.23282878 0.04205341 1.0 0.24295177 0.24295177 0.04388182 1.0 0.25307476 0.25307476 0.04571023 1.0 0.26319775 0.26319775 0.04753864 1.0 0.27332074 0.27332074 0.04936705 1.0 0.28344373 0.28344373 0.05119546 1.0 0.29356672 0.29356672 0.05302387 1.0 0.30368971 0.30368971 0.05485228 1.0 0.31381270 0.31381270 0.05668069 1.0 0.32393569 0.32393569 0.05850909 1.0 0.33405868 0.33405868 0.06033750 1.0 0.33405868 0.33405868 0.06033750 1.0 0.33738707 0.33738707 0.08409659 1.0 0.34071546 0.34071546 0.10785568 1.0 0.34404384 0.34404384 0.13161477 1.0 0.34737223 0.34737223 0.15537386 1.0 0.35070062 0.35070062 0.17913294 1.0 0.35402901 0.35402901 0.20289203 1.0 0.35735740 0.35735740 0.22665112 1.0 0.36068579 0.36068579 0.25041021 1.0 0.36401418 0.36401418 0.27416930 1.0 0.36734256 0.36734256 0.29792838 1.0 0.37067095 0.37067095 0.32168747 1.0 0.37399934 0.37399934 0.34544656 1.0 0.37732773 0.37732773 0.36920565 1.0 0.38065612 0.38065612 0.39296474 1.0 0.38398451 0.38398451 0.41672382 1.0 0.38398451 0.38398451 0.41672382 1.0 0.37872916 0.37872916 0.43184105 1.0 0.37347381 0.37347381 0.44695828 1.0 0.36821846 0.36821846 0.46207551 1.0 0.36296311 0.36296311 0.47719274 1.0 0.35770776 0.35770776 0.49230997 1.0 0.35245241 0.35245241 0.50742720 1.0 0.34719705 0.34719705 0.52254443 1.0 0.34194170 0.34194170 0.53766166 1.0 0.33668635 0.33668635 0.55277889 1.0 0.33143100 0.33143100 0.56789612 1.0 0.32617565 0.32617565 0.58301335 1.0 0.32092030 0.32092030 0.59813058 1.0 0.31566495 0.31566495 0.61324781 1.0 0.31040960 0.31040960 0.62836504 1.0 0.30515425 0.30515425 0.64348227 1.0 0.29989890 0.29989890 0.65859950 1.0 0.29464355 0.29464355 0.67371672 1.0 0.28938820 0.28938820 0.68883395 1.0 0.28413285 0.28413285 0.70395118 1.0 0.28413285 0.28413285 0.70395118 1.0 0.27360941 0.27360941 0.69639744 1.0 0.26308598 0.26308598 0.68884369 1.0 0.25256254 0.25256254 0.68128994 1.0 0.24203910 0.24203910 0.67373619 1.0 0.23151566 0.23151566 0.66618245 1.0 0.22099222 0.22099222 0.65862870 1.0 0.21046878 0.21046878 0.65107495 1.0 0.19994534 0.19994534 0.64352120 1.0 0.18942190 0.18942190 0.63596746 1.0 0.17889846 0.17889846 0.62841371 1.0 0.16837502 0.16837502 0.62085996 1.0 0.15785159 0.15785159 0.61330621 1.0 0.14732815 0.14732815 0.60575247 1.0 0.13680471 0.13680471 0.59819872 1.0 0.12628127 0.12628127 0.59064497 1.0 0.11575783 0.11575783 0.58309122 1.0 0.10523439 0.10523439 0.57553748 1.0 0.09471095 0.09471095 0.56798373 1.0 0.08418751 0.08418751 0.56042998 1.0 0.07366407 0.07366407 0.55287623 1.0 0.06314063 0.06314063 0.54532249 1.0 0.05261720 0.05261720 0.53776874 1.0 0.04209376 0.04209376 0.53021499 1.0 0.03157032 0.03157032 0.52266124 1.0 0.02104688 0.02104688 0.51510750 1.0 0.01052344 0.01052344 0.50755375 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 -0.01785714 0.50000000 1.0 0.03571429 -0.03571429 0.50000000 1.0 0.05357143 -0.05357143 0.50000000 1.0 0.07142857 -0.07142857 0.50000000 1.0 0.08928571 -0.08928571 0.50000000 1.0 0.10714286 -0.10714286 0.50000000 1.0 0.12500000 -0.12500000 0.50000000 1.0 0.14285714 -0.14285714 0.50000000 1.0 0.16071429 -0.16071429 0.50000000 1.0 0.17857143 -0.17857143 0.50000000 1.0 0.19642857 -0.19642857 0.50000000 1.0 0.21428571 -0.21428571 0.50000000 1.0 0.23214286 -0.23214286 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.26785714 -0.26785714 0.50000000 1.0 0.28571429 -0.28571429 0.50000000 1.0 0.30357143 -0.30357143 0.50000000 1.0 0.32142857 -0.32142857 0.50000000 1.0 0.33928571 -0.33928571 0.50000000 1.0 0.35714286 -0.35714286 0.50000000 1.0 0.37500000 -0.37500000 0.50000000 1.0 0.39285714 -0.39285714 0.50000000 1.0 0.41071429 -0.41071429 0.50000000 1.0 0.42857143 -0.42857143 0.50000000 1.0 0.44642857 -0.44642857 0.50000000 1.0 0.46428571 -0.46428571 0.50000000 1.0 0.48214286 -0.48214286 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.51054686 -0.48945314 0.50757056 1.0 0.52109373 -0.47890627 0.51514112 1.0 0.53164059 -0.46835941 0.52271168 1.0 0.54218745 -0.45781255 0.53028225 1.0 0.55273432 -0.44726568 0.53785281 1.0 0.56328118 -0.43671882 0.54542337 1.0 0.57382804 -0.42617196 0.55299393 1.0 0.58437490 -0.41562510 0.56056449 1.0 0.59492177 -0.40507823 0.56813505 1.0 0.60546863 -0.39453137 0.57570561 1.0 0.61601549 -0.38398451 0.58327618 1.0 0.71586715 -0.28413285 0.29604882 1.0 0.71253876 -0.28746124 0.27228973 1.0 0.70921037 -0.29078963 0.24853064 1.0 0.70588198 -0.29411802 0.22477155 1.0 0.70255359 -0.29744641 0.20101246 1.0 0.69922520 -0.30077480 0.17725338 1.0 0.69589682 -0.30410318 0.15349429 1.0 0.69256843 -0.30743157 0.12973520 1.0 0.68924004 -0.31075996 0.10597611 1.0 0.68591165 -0.31408835 0.08221702 1.0 0.68258326 -0.31741674 0.05845794 1.0 0.67925487 -0.32074513 0.03469885 1.0 0.67592649 -0.32407351 0.01093976 1.0 0.67259810 -0.32740190 -0.01281933 1.0 0.66926971 -0.33073029 -0.03657842 1.0 0.66594132 -0.33405868 -0.06033750 1.0 0.66594132 -0.33405868 -0.06033750 1.0 0.65672236 -0.34327764 -0.05698542 1.0 0.64750340 -0.35249660 -0.05363334 1.0 0.63828443 -0.36171557 -0.05028125 1.0 0.62906547 -0.37093453 -0.04692917 1.0 0.61984651 -0.38015349 -0.04357709 1.0 0.61062755 -0.38937245 -0.04022500 1.0 0.60140858 -0.39859142 -0.03687292 1.0 0.59218962 -0.40781038 -0.03352084 1.0 0.58297066 -0.41702934 -0.03016875 1.0 0.57375170 -0.42624830 -0.02681667 1.0 0.56453274 -0.43546726 -0.02346458 1.0 0.55531377 -0.44468623 -0.02011250 1.0 0.54609481 -0.45390519 -0.01676042 1.0 0.53687585 -0.46312415 -0.01340833 1.0 0.52765689 -0.47234311 -0.01005625 1.0 0.51843792 -0.48156208 -0.00670417 1.0 0.50921896 -0.49078104 -0.00335208 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48214286 -0.48214286 0.00000000 1.0 0.46428571 -0.46428571 0.00000000 1.0 0.44642857 -0.44642857 0.00000000 1.0 0.42857143 -0.42857143 0.00000000 1.0 0.41071429 -0.41071429 0.00000000 1.0 0.39285714 -0.39285714 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.35714286 -0.35714286 0.00000000 1.0 0.33928571 -0.33928571 0.00000000 1.0 0.32142857 -0.32142857 0.00000000 1.0 0.30357143 -0.30357143 0.00000000 1.0 0.28571429 -0.28571429 0.00000000 1.0 0.26785714 -0.26785714 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23214286 -0.23214286 0.00000000 1.0 0.21428571 -0.21428571 0.00000000 1.0 0.19642857 -0.19642857 0.00000000 1.0 0.17857143 -0.17857143 0.00000000 1.0 0.16071429 -0.16071429 0.00000000 1.0 0.14285714 -0.14285714 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.10714286 -0.10714286 0.00000000 1.0 0.08928571 -0.08928571 0.00000000 1.0 0.07142857 -0.07142857 0.00000000 1.0 0.05357143 -0.05357143 0.00000000 1.0 0.03571429 -0.03571429 0.00000000 1.0 0.01785714 -0.01785714 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