! Pwscf input file created with ciftopw.py ! Compound: H2CBr2 &control calculation = 'bands' prefix = 'H2CBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0841861180974313 celldm(2) = 1.0000000000000000 celldm(3) = 2.3136432800703060 celldm(4) = 0.3141683329111151 celldm(5) = 0.3141683329111151 celldm(6) = 0.7698494227399235 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 303 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16071429 0.16071429 0.00000000 1.0 0.17857143 0.17857143 0.00000000 1.0 0.19642857 0.19642857 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23214286 0.23214286 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26785714 0.26785714 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30357143 0.30357143 0.00000000 1.0 0.32142857 0.32142857 0.00000000 1.0 0.33928571 0.33928571 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.39285714 0.39285714 0.00000000 1.0 0.41071429 0.41071429 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.44642857 0.44642857 0.00000000 1.0 0.46428571 0.46428571 0.00000000 1.0 0.48214286 0.48214286 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50454953 0.50454953 0.03350433 1.0 0.50909907 0.50909907 0.06700867 1.0 0.51364860 0.51364860 0.10051300 1.0 0.51364860 0.51364860 0.10051300 1.0 0.51228374 0.51228374 0.14046170 1.0 0.51091888 0.51091888 0.18041040 1.0 0.50955402 0.50955402 0.22035910 1.0 0.50818916 0.50818916 0.26030780 1.0 0.50682430 0.50682430 0.30025650 1.0 0.50545944 0.50545944 0.34020520 1.0 0.50409458 0.50409458 0.38015390 1.0 0.50272972 0.50272972 0.42010260 1.0 0.50136486 0.50136486 0.46005130 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50676807 0.49323193 0.50000000 1.0 0.51353613 0.48646387 0.50000000 1.0 0.52030420 0.47969580 0.50000000 1.0 0.52707227 0.47292773 0.50000000 1.0 0.53384034 0.46615966 0.50000000 1.0 0.54060840 0.45939160 0.50000000 1.0 0.54737647 0.45262353 0.50000000 1.0 0.55414454 0.44585546 0.50000000 1.0 0.56091260 0.43908740 0.50000000 1.0 0.56768067 0.43231933 0.50000000 1.0 0.57444874 0.42555126 0.50000000 1.0 0.58121681 0.41878319 0.50000000 1.0 0.58798487 0.41201513 0.50000000 1.0 0.59475294 0.40524706 0.50000000 1.0 0.60152101 0.39847899 0.50000000 1.0 0.60828907 0.39171093 0.50000000 1.0 0.61505714 0.38494286 0.50000000 1.0 0.62182521 0.37817479 0.50000000 1.0 0.62859328 0.37140672 0.50000000 1.0 0.63536134 0.36463866 0.50000000 1.0 0.64212941 0.35787059 0.50000000 1.0 0.64889748 0.35110252 0.50000000 1.0 0.65566554 0.34433446 0.50000000 1.0 0.66243361 0.33756639 0.50000000 1.0 0.66920168 0.33079832 0.50000000 1.0 0.67596975 0.32403025 0.50000000 1.0 0.68273781 0.31726219 0.50000000 1.0 0.68950588 0.31049412 0.50000000 1.0 0.69627395 0.30372605 0.50000000 1.0 0.70304201 0.29695799 0.50000000 1.0 0.70981008 0.29018992 0.50000000 1.0 0.71657815 0.28342185 0.50000000 1.0 0.72334622 0.27665378 0.50000000 1.0 0.27665378 -0.27665378 0.50000000 1.0 0.26990613 -0.26990613 0.50000000 1.0 0.26315848 -0.26315848 0.50000000 1.0 0.25641082 -0.25641082 0.50000000 1.0 0.24966317 -0.24966317 0.50000000 1.0 0.24291552 -0.24291552 0.50000000 1.0 0.23616786 -0.23616786 0.50000000 1.0 0.22942021 -0.22942021 0.50000000 1.0 0.22267256 -0.22267256 0.50000000 1.0 0.21592490 -0.21592490 0.50000000 1.0 0.20917725 -0.20917725 0.50000000 1.0 0.20242960 -0.20242960 0.50000000 1.0 0.19568195 -0.19568195 0.50000000 1.0 0.18893429 -0.18893429 0.50000000 1.0 0.18218664 -0.18218664 0.50000000 1.0 0.17543899 -0.17543899 0.50000000 1.0 0.16869133 -0.16869133 0.50000000 1.0 0.16194368 -0.16194368 0.50000000 1.0 0.15519603 -0.15519603 0.50000000 1.0 0.14844837 -0.14844837 0.50000000 1.0 0.14170072 -0.14170072 0.50000000 1.0 0.13495307 -0.13495307 0.50000000 1.0 0.12820541 -0.12820541 0.50000000 1.0 0.12145776 -0.12145776 0.50000000 1.0 0.11471011 -0.11471011 0.50000000 1.0 0.10796245 -0.10796245 0.50000000 1.0 0.10121480 -0.10121480 0.50000000 1.0 0.09446715 -0.09446715 0.50000000 1.0 0.08771949 -0.08771949 0.50000000 1.0 0.08097184 -0.08097184 0.50000000 1.0 0.07422419 -0.07422419 0.50000000 1.0 0.06747653 -0.06747653 0.50000000 1.0 0.06072888 -0.06072888 0.50000000 1.0 0.05398123 -0.05398123 0.50000000 1.0 0.04723357 -0.04723357 0.50000000 1.0 0.04048592 -0.04048592 0.50000000 1.0 0.03373827 -0.03373827 0.50000000 1.0 0.02699061 -0.02699061 0.50000000 1.0 0.02024296 -0.02024296 0.50000000 1.0 0.01349531 -0.01349531 0.50000000 1.0 0.00674765 -0.00674765 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01870582 0.01870582 0.51536488 1.0 0.03741165 0.03741165 0.53072977 1.0 0.05611747 0.05611747 0.54609465 1.0 0.07482329 0.07482329 0.56145954 1.0 0.09352911 0.09352911 0.57682442 1.0 0.11223494 0.11223494 0.59218931 1.0 0.13094076 0.13094076 0.60755419 1.0 0.14964658 0.14964658 0.62291908 1.0 0.16835241 0.16835241 0.63828396 1.0 0.18705823 0.18705823 0.65364885 1.0 0.20576405 0.20576405 0.66901373 1.0 0.22446987 0.22446987 0.68437862 1.0 0.24317570 0.24317570 0.69974350 1.0 0.26188152 0.26188152 0.71510838 1.0 0.28058734 0.28058734 0.73047327 1.0 0.29929317 0.29929317 0.74583815 1.0 0.31799899 0.31799899 0.76120304 1.0 0.33670481 0.33670481 0.77656792 1.0 0.35541064 0.35541064 0.79193281 1.0 0.37411646 0.37411646 0.80729769 1.0 0.39282228 0.39282228 0.82266258 1.0 0.41152810 0.41152810 0.83802746 1.0 0.43023393 0.43023393 0.85339235 1.0 0.44893975 0.44893975 0.86875723 1.0 0.46764557 0.46764557 0.88412212 1.0 0.48635140 0.48635140 0.89948700 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50688416 0.49311584 0.00000000 1.0 0.51376831 0.48623169 0.00000000 1.0 0.52065247 0.47934753 0.00000000 1.0 0.52753662 0.47246338 0.00000000 1.0 0.53442078 0.46557922 0.00000000 1.0 0.54130493 0.45869507 0.00000000 1.0 0.54818909 0.45181091 0.00000000 1.0 0.55507325 0.44492675 0.00000000 1.0 0.56195740 0.43804260 0.00000000 1.0 0.56884156 0.43115844 0.00000000 1.0 0.57572571 0.42427429 0.00000000 1.0 0.58260987 0.41739013 0.00000000 1.0 0.58949402 0.41050598 0.00000000 1.0 0.59637818 0.40362182 0.00000000 1.0 0.60326233 0.39673767 0.00000000 1.0 0.61014649 0.38985351 -0.00000000 1.0 0.61703065 0.38296935 -0.00000000 1.0 0.62391480 0.37608520 -0.00000000 1.0 0.63079896 0.36920104 -0.00000000 1.0 0.63768311 0.36231689 -0.00000000 1.0 0.64456727 0.35543273 -0.00000000 1.0 0.65145142 0.34854858 -0.00000000 1.0 0.65833558 0.34166442 -0.00000000 1.0 0.66521974 0.33478026 -0.00000000 1.0 0.67210389 0.32789611 -0.00000000 1.0 0.67898805 0.32101195 -0.00000000 1.0 0.68587220 0.31412780 -0.00000000 1.0 0.69275636 0.30724364 -0.00000000 1.0 0.69964051 0.30035949 -0.00000000 1.0 0.70652467 0.29347533 -0.00000000 1.0 0.71340883 0.28659117 -0.00000000 1.0 0.28659117 -0.28659117 0.00000000 1.0 0.27976758 -0.27976758 0.00000000 1.0 0.27294398 -0.27294398 0.00000000 1.0 0.26612038 -0.26612038 0.00000000 1.0 0.25929678 -0.25929678 0.00000000 1.0 0.25247318 -0.25247318 0.00000000 1.0 0.24564958 -0.24564958 0.00000000 1.0 0.23882598 -0.23882598 0.00000000 1.0 0.23200238 -0.23200238 0.00000000 1.0 0.22517878 -0.22517878 0.00000000 1.0 0.21835518 -0.21835518 0.00000000 1.0 0.21153158 -0.21153158 0.00000000 1.0 0.20470798 -0.20470798 0.00000000 1.0 0.19788438 -0.19788438 0.00000000 1.0 0.19106078 -0.19106078 0.00000000 1.0 0.18423718 -0.18423718 0.00000000 1.0 0.17741358 -0.17741358 0.00000000 1.0 0.17058999 -0.17058999 0.00000000 1.0 0.16376639 -0.16376639 0.00000000 1.0 0.15694279 -0.15694279 0.00000000 1.0 0.15011919 -0.15011919 0.00000000 1.0 0.14329559 -0.14329559 0.00000000 1.0 0.13647199 -0.13647199 0.00000000 1.0 0.12964839 -0.12964839 0.00000000 1.0 0.12282479 -0.12282479 0.00000000 1.0 0.11600119 -0.11600119 0.00000000 1.0 0.10917759 -0.10917759 0.00000000 1.0 0.10235399 -0.10235399 0.00000000 1.0 0.09553039 -0.09553039 0.00000000 1.0 0.08870679 -0.08870679 0.00000000 1.0 0.08188319 -0.08188319 0.00000000 1.0 0.07505959 -0.07505959 0.00000000 1.0 0.06823599 -0.06823599 0.00000000 1.0 0.06141239 -0.06141239 0.00000000 1.0 0.05458880 -0.05458880 0.00000000 1.0 0.04776520 -0.04776520 0.00000000 1.0 0.04094160 -0.04094160 0.00000000 1.0 0.03411800 -0.03411800 0.00000000 1.0 0.02729440 -0.02729440 0.00000000 1.0 0.02047080 -0.02047080 0.00000000 1.0 0.01364720 -0.01364720 0.00000000 1.0 0.00682360 -0.00682360 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.00000000 0.00000000 1.0 0.02564103 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 0.00000000 0.00000000 1.0 0.06410256 0.00000000 0.00000000 1.0 0.07692308 0.00000000 0.00000000 1.0 0.08974359 0.00000000 0.00000000 1.0 0.10256410 0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.12820513 0.00000000 0.00000000 1.0 0.14102564 0.00000000 0.00000000 1.0 0.15384615 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17948718 0.00000000 0.00000000 1.0 0.19230769 0.00000000 0.00000000 1.0 0.20512821 0.00000000 0.00000000 1.0 0.21794872 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.24358974 0.00000000 0.00000000 1.0 0.25641026 0.00000000 0.00000000 1.0 0.26923077 0.00000000 0.00000000 1.0 0.28205128 0.00000000 0.00000000 1.0 0.29487179 0.00000000 0.00000000 1.0 0.30769231 0.00000000 0.00000000 1.0 0.32051282 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34615385 0.00000000 0.00000000 1.0 0.35897436 0.00000000 0.00000000 1.0 0.37179487 0.00000000 0.00000000 1.0 0.38461538 0.00000000 0.00000000 1.0 0.39743590 0.00000000 0.00000000 1.0 0.41025641 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.43589744 0.00000000 0.00000000 1.0 0.44871795 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.48717949 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48750000 0.00000000 0.48750000 1.0 0.47500000 0.00000000 0.47500000 1.0 0.46250000 0.00000000 0.46250000 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42500000 0.00000000 0.42500000 1.0 0.41250000 0.00000000 0.41250000 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38750000 0.00000000 0.38750000 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36250000 0.00000000 0.36250000 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33750000 0.00000000 0.33750000 1.0 0.32500000 0.00000000 0.32500000 1.0 0.31250000 0.00000000 0.31250000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28750000 0.00000000 0.28750000 1.0 0.27500000 0.00000000 0.27500000 1.0 0.26250000 0.00000000 0.26250000 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23750000 0.00000000 0.23750000 1.0 0.22500000 0.00000000 0.22500000 1.0 0.21250000 0.00000000 0.21250000 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17500000 0.00000000 0.17500000 1.0 0.16250000 0.00000000 0.16250000 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13750000 0.00000000 0.13750000 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11250000 0.00000000 0.11250000 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08750000 0.00000000 0.08750000 1.0 0.07500000 -0.00000000 0.07500000 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03750000 0.00000000 0.03750000 1.0 0.02500000 -0.00000000 0.02500000 1.0 0.01250000 -0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0