! Pwscf input file created with ciftopw.py ! Compound: BaRuO3 &control calculation = 'bands' prefix = 'BaRuO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9971388151424492 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.7370326207049250 celldm(5) = 0.7370326207049250 celldm(6) = 0.7370326207049250 nat = 15 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 229 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 -0.00000000 0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 -0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 -0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00878681 -0.00878681 1.0 0.50000000 0.01757361 -0.01757361 1.0 0.50000000 0.02636042 -0.02636042 1.0 0.50000000 0.03514722 -0.03514722 1.0 0.50000000 0.04393403 -0.04393403 1.0 0.50000000 0.05272083 -0.05272083 1.0 0.50000000 0.06150764 -0.06150764 1.0 0.50000000 0.07029445 -0.07029445 1.0 0.50000000 0.07908125 -0.07908125 1.0 0.50000000 0.08786806 -0.08786806 1.0 0.50000000 0.09665486 -0.09665486 1.0 0.50000000 0.10544167 -0.10544167 1.0 0.50000000 0.11422847 -0.11422847 1.0 0.50000000 0.12301528 -0.12301528 1.0 0.50000000 0.13180208 -0.13180208 1.0 0.50000000 0.14058889 -0.14058889 1.0 0.50000000 0.14937570 -0.14937570 1.0 0.50000000 0.15816250 -0.15816250 1.0 0.50000000 0.16694931 -0.16694931 1.0 0.50000000 0.17573611 -0.17573611 1.0 0.50000000 0.18452292 -0.18452292 1.0 0.50000000 0.19330972 -0.19330972 1.0 0.50000000 0.20209653 -0.20209653 1.0 0.79790347 0.50000000 0.20209653 1.0 0.78887609 0.50000000 0.21112391 1.0 0.77984871 0.50000000 0.22015129 1.0 0.77082134 0.50000000 0.22917866 1.0 0.76179396 0.50000000 0.23820604 1.0 0.75276658 0.50000000 0.24723342 1.0 0.74373920 0.50000000 0.25626080 1.0 0.73471182 0.50000000 0.26528818 1.0 0.72568445 0.50000000 0.27431555 1.0 0.71665707 0.50000000 0.28334293 1.0 0.70762969 0.50000000 0.29237031 1.0 0.69860231 0.50000000 0.30139769 1.0 0.68957494 0.50000000 0.31042506 1.0 0.68054756 0.50000000 0.31945244 1.0 0.67152018 0.50000000 0.32847982 1.0 0.66249280 0.50000000 0.33750720 1.0 0.65346542 0.50000000 0.34653458 1.0 0.64443805 0.50000000 0.35556195 1.0 0.63541067 0.50000000 0.36458933 1.0 0.62638329 0.50000000 0.37361671 1.0 0.61735591 0.50000000 0.38264409 1.0 0.60832853 0.50000000 0.39167147 1.0 0.59930116 0.50000000 0.40069884 1.0 0.59027378 0.50000000 0.40972622 1.0 0.58124640 0.50000000 0.41875360 1.0 0.57221902 0.50000000 0.42778098 1.0 0.56319165 0.50000000 0.43680835 1.0 0.55416427 0.50000000 0.44583573 1.0 0.54513689 0.50000000 0.45486311 1.0 0.53610951 0.50000000 0.46389049 1.0 0.52708213 0.50000000 0.47291787 1.0 0.51805476 0.50000000 0.48194524 1.0 0.50902738 0.50000000 0.49097262 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.47727273 0.47727273 0.47727273 1.0 0.45454545 0.45454545 0.45454545 1.0 0.43181818 0.43181818 0.43181818 1.0 0.40909091 0.40909091 0.40909091 1.0 0.38636364 0.38636364 0.38636364 1.0 0.36363636 0.36363636 0.36363636 1.0 0.34090909 0.34090909 0.34090909 1.0 0.31818182 0.31818182 0.31818182 1.0 0.29545455 0.29545455 0.29545455 1.0 0.27272727 0.27272727 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0 0.22727273 0.22727273 0.22727273 1.0 0.20454545 0.20454545 0.20454545 1.0 0.18181818 0.18181818 0.18181818 1.0 0.15909091 0.15909091 0.15909091 1.0 0.13636364 0.13636364 0.13636364 1.0 0.11363636 0.11363636 0.11363636 1.0 0.09090909 0.09090909 0.09090909 1.0 0.06818182 0.06818182 0.06818182 1.0 0.04545455 0.04545455 0.04545455 1.0 0.02272727 0.02272727 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00900124 0.00000000 -0.00900124 1.0 0.01800248 0.00000000 -0.01800248 1.0 0.02700371 0.00000000 -0.02700371 1.0 0.03600495 0.00000000 -0.03600495 1.0 0.04500619 0.00000000 -0.04500619 1.0 0.05400743 0.00000000 -0.05400743 1.0 0.06300866 0.00000000 -0.06300866 1.0 0.07200990 0.00000000 -0.07200990 1.0 0.08101114 0.00000000 -0.08101114 1.0 0.09001238 0.00000000 -0.09001238 1.0 0.09901361 0.00000000 -0.09901361 1.0 0.10801485 0.00000000 -0.10801485 1.0 0.11701609 0.00000000 -0.11701609 1.0 0.12601733 0.00000000 -0.12601733 1.0 0.13501856 0.00000000 -0.13501856 1.0 0.14401980 0.00000000 -0.14401980 1.0 0.15302104 0.00000000 -0.15302104 1.0 0.16202228 0.00000000 -0.16202228 1.0 0.17102351 0.00000000 -0.17102351 1.0 0.18002475 0.00000000 -0.18002475 1.0 0.18902599 0.00000000 -0.18902599 1.0 0.19802723 0.00000000 -0.19802723 1.0 0.20702846 0.00000000 -0.20702846 1.0 0.21602970 0.00000000 -0.21602970 1.0 0.22503094 0.00000000 -0.22503094 1.0 0.23403218 0.00000000 -0.23403218 1.0 0.24303341 0.00000000 -0.24303341 1.0 0.25203465 0.00000000 -0.25203465 1.0 0.26103589 0.00000000 -0.26103589 1.0 0.27003713 0.00000000 -0.27003713 1.0 0.27903836 0.00000000 -0.27903836 1.0 0.28803960 0.00000000 -0.28803960 1.0 0.29704084 0.00000000 -0.29704084 1.0 0.30604208 0.00000000 -0.30604208 1.0 0.31504331 0.00000000 -0.31504331 1.0 0.32404455 0.00000000 -0.32404455 1.0 0.33304579 0.00000000 -0.33304579 1.0 0.34204703 0.00000000 -0.34204703 1.0 0.35104826 0.00000000 -0.35104826 1.0 0.64895174 0.35104826 0.00000000 1.0 0.64018987 0.35981013 0.00000000 1.0 0.63142800 0.36857200 0.00000000 1.0 0.62266613 0.37733387 0.00000000 1.0 0.61390427 0.38609573 0.00000000 1.0 0.60514240 0.39485760 0.00000000 1.0 0.59638053 0.40361947 0.00000000 1.0 0.58761867 0.41238133 0.00000000 1.0 0.57885680 0.42114320 0.00000000 1.0 0.57009493 0.42990507 0.00000000 1.0 0.56133307 0.43866693 0.00000000 1.0 0.55257120 0.44742880 0.00000000 1.0 0.54380933 0.45619067 0.00000000 1.0 0.53504747 0.46495253 0.00000000 1.0 0.52628560 0.47371440 0.00000000 1.0 0.51752373 0.48247627 0.00000000 1.0 0.50876187 0.49123813 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51655019 0.51655019 0.02245517 1.0 0.53310039 0.53310039 0.04491034 1.0 0.54965058 0.54965058 0.06736551 1.0 0.56620077 0.56620077 0.08982068 1.0 0.58275096 0.58275096 0.11227585 1.0 0.59930116 0.59930116 0.13473102 1.0 0.61585135 0.61585135 0.15718619 1.0 0.63240154 0.63240154 0.17964136 1.0 0.64895174 0.64895174 0.20209653 1.0 0.64895174 0.64895174 0.20209653 1.0 0.64381547 0.64381547 0.21236906 1.0 0.63867920 0.63867920 0.22264160 1.0 0.63354293 0.63354293 0.23291413 1.0 0.62840667 0.62840667 0.24318666 1.0 0.62327040 0.62327040 0.25345920 1.0 0.61813413 0.61813413 0.26373173 1.0 0.61299787 0.61299787 0.27400426 1.0 0.60786160 0.60786160 0.28427680 1.0 0.60272533 0.60272533 0.29454933 1.0 0.59758907 0.59758907 0.30482186 1.0 0.59245280 0.59245280 0.31509440 1.0 0.58731653 0.58731653 0.32536693 1.0 0.58218027 0.58218027 0.33563946 1.0 0.57704400 0.57704400 0.34591200 1.0 0.57190773 0.57190773 0.35618453 1.0 0.56677147 0.56677147 0.36645707 1.0 0.56163520 0.56163520 0.37672960 1.0 0.55649893 0.55649893 0.38700213 1.0 0.55136267 0.55136267 0.39727467 1.0 0.54622640 0.54622640 0.40754720 1.0 0.54109013 0.54109013 0.41781973 1.0 0.53595387 0.53595387 0.42809227 1.0 0.53081760 0.53081760 0.43836480 1.0 0.52568133 0.52568133 0.44863733 1.0 0.52054507 0.52054507 0.45890987 1.0 0.51540880 0.51540880 0.46918240 1.0 0.51027253 0.51027253 0.47945493 1.0 0.50513627 0.50513627 0.48972747 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51986023 0.02340322 0.02340322 1.0 0.53972046 0.04680644 0.04680644 1.0 0.55958069 0.07020965 0.07020965 1.0 0.57944093 0.09361287 0.09361287 1.0 0.59930116 0.11701609 0.11701609 1.0 0.61916139 0.14041931 0.14041931 1.0 0.63902162 0.16382252 0.16382252 1.0 0.65888185 0.18722574 0.18722574 1.0 0.67874208 0.21062896 0.21062896 1.0 0.69860231 0.23403218 0.23403218 1.0 0.71846254 0.25743539 0.25743539 1.0 0.73832278 0.28083861 0.28083861 1.0 0.75818301 0.30424183 0.30424183 1.0 0.77804324 0.32764505 0.32764505 1.0 0.79790347 0.35104826 0.35104826 1.0