! Pwscf input file created with ciftopw.py ! Compound: Ba2Sb &control calculation = 'bands' prefix = 'Ba2Sb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.7851595514587331 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8621271014834478 celldm(5) = -0.8621271014834478 celldm(6) = 0.7242542029668956 nat = 6 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.02325581 1.0 0.00000000 0.00000000 0.03488372 1.0 0.00000000 0.00000000 0.04651163 1.0 0.00000000 0.00000000 0.05813953 1.0 0.00000000 0.00000000 0.06976744 1.0 0.00000000 0.00000000 0.08139535 1.0 0.00000000 0.00000000 0.09302326 1.0 0.00000000 0.00000000 0.10465116 1.0 0.00000000 0.00000000 0.11627907 1.0 0.00000000 0.00000000 0.12790698 1.0 0.00000000 0.00000000 0.13953488 1.0 0.00000000 0.00000000 0.15116279 1.0 0.00000000 0.00000000 0.16279070 1.0 0.00000000 0.00000000 0.17441860 1.0 0.00000000 0.00000000 0.18604651 1.0 0.00000000 0.00000000 0.19767442 1.0 0.00000000 0.00000000 0.20930233 1.0 0.00000000 0.00000000 0.22093023 1.0 0.00000000 0.00000000 0.23255814 1.0 0.00000000 0.00000000 0.24418605 1.0 0.00000000 0.00000000 0.25581395 1.0 0.00000000 0.00000000 0.26744186 1.0 0.00000000 0.00000000 0.27906977 1.0 0.00000000 0.00000000 0.29069767 1.0 0.00000000 0.00000000 0.30232558 1.0 0.00000000 0.00000000 0.31395349 1.0 0.00000000 0.00000000 0.32558140 1.0 0.00000000 0.00000000 0.33720930 1.0 0.00000000 0.00000000 0.34883721 1.0 0.00000000 0.00000000 0.36046512 1.0 0.00000000 0.00000000 0.37209302 1.0 0.00000000 0.00000000 0.38372093 1.0 0.00000000 0.00000000 0.39534884 1.0 0.00000000 0.00000000 0.40697674 1.0 0.00000000 0.00000000 0.41860465 1.0 0.00000000 0.00000000 0.43023256 1.0 0.00000000 0.00000000 0.44186047 1.0 0.00000000 0.00000000 0.45348837 1.0 0.00000000 0.00000000 0.46511628 1.0 0.00000000 0.00000000 0.47674419 1.0 0.00000000 0.00000000 0.48837209 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00999511 0.00999511 0.50000000 1.0 -0.01999022 0.01999022 0.50000000 1.0 -0.02998533 0.02998533 0.50000000 1.0 -0.03998044 0.03998044 0.50000000 1.0 -0.03998044 0.03998044 0.50000000 1.0 -0.04819508 0.04819508 0.49178537 1.0 -0.05640971 0.05640971 0.48357073 1.0 -0.06462435 0.06462435 0.47535610 1.0 -0.07283898 0.07283898 0.46714146 1.0 -0.08105362 0.08105362 0.45892683 1.0 -0.08926825 0.08926825 0.45071219 1.0 -0.09748289 0.09748289 0.44249756 1.0 -0.10569752 0.10569752 0.43428292 1.0 -0.11391216 0.11391216 0.42606829 1.0 -0.12212679 0.12212679 0.41785365 1.0 -0.13034143 0.13034143 0.40963902 1.0 -0.13855606 0.13855606 0.40142438 1.0 -0.14677070 0.14677070 0.39320975 1.0 -0.15498533 0.15498533 0.38499511 1.0 -0.16319997 0.16319997 0.37678048 1.0 -0.17141460 0.17141460 0.36856584 1.0 -0.17962924 0.17962924 0.36035121 1.0 -0.18784387 0.18784387 0.35213657 1.0 -0.19605851 0.19605851 0.34392194 1.0 -0.20427314 0.20427314 0.33570730 1.0 -0.21248778 0.21248778 0.32749267 1.0 -0.22070241 0.22070241 0.31927803 1.0 -0.22891705 0.22891705 0.31106340 1.0 -0.23713168 0.23713168 0.30284876 1.0 -0.24534632 0.24534632 0.29463413 1.0 -0.25356095 0.25356095 0.28641949 1.0 -0.26177559 0.26177559 0.27820486 1.0 -0.26999022 0.26999022 0.26999022 1.0 -0.26999022 0.26999022 0.26999022 1.0 -0.26180870 0.26180870 0.26180870 1.0 -0.25362718 0.25362718 0.25362718 1.0 -0.24544566 0.24544566 0.24544566 1.0 -0.23726413 0.23726413 0.23726413 1.0 -0.22908261 0.22908261 0.22908261 1.0 -0.22090109 0.22090109 0.22090109 1.0 -0.21271957 0.21271957 0.21271957 1.0 -0.20453805 0.20453805 0.20453805 1.0 -0.19635653 0.19635653 0.19635653 1.0 -0.18817500 0.18817500 0.18817500 1.0 -0.17999348 0.17999348 0.17999348 1.0 -0.17181196 0.17181196 0.17181196 1.0 -0.16363044 0.16363044 0.16363044 1.0 -0.15544892 0.15544892 0.15544892 1.0 -0.14726739 0.14726739 0.14726739 1.0 -0.13908587 0.13908587 0.13908587 1.0 -0.13090435 0.13090435 0.13090435 1.0 -0.12272283 0.12272283 0.12272283 1.0 -0.11454131 0.11454131 0.11454131 1.0 -0.10635978 0.10635978 0.10635978 1.0 -0.09817826 0.09817826 0.09817826 1.0 -0.08999674 0.08999674 0.08999674 1.0 -0.08181522 0.08181522 0.08181522 1.0 -0.07363370 0.07363370 0.07363370 1.0 -0.06545218 0.06545218 0.06545218 1.0 -0.05727065 0.05727065 0.05727065 1.0 -0.04908913 0.04908913 0.04908913 1.0 -0.04090761 0.04090761 0.04090761 1.0 -0.03272609 0.03272609 0.03272609 1.0 -0.02454457 0.02454457 0.02454457 1.0 -0.01636304 0.01636304 0.01636304 1.0 -0.00818152 0.00818152 0.00818152 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02777778 0.02777778 -0.02777778 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.13888889 0.13888889 -0.13888889 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.19444444 0.19444444 -0.19444444 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.30555556 0.30555556 -0.30555556 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.36111111 0.36111111 -0.36111111 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.47222222 0.47222222 -0.47222222 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49178537 0.50821463 -0.49178537 1.0 0.48357073 0.51642927 -0.48357073 1.0 0.47535610 0.52464390 -0.47535610 1.0 0.46714146 0.53285854 -0.46714146 1.0 0.45892683 0.54107317 -0.45892683 1.0 0.45071219 0.54928781 -0.45071219 1.0 0.44249756 0.55750244 -0.44249756 1.0 0.43428292 0.56571708 -0.43428292 1.0 0.42606829 0.57393171 -0.42606829 1.0 0.41785365 0.58214635 -0.41785365 1.0 0.40963902 0.59036098 -0.40963902 1.0 0.40142438 0.59857562 -0.40142438 1.0 0.39320975 0.60679025 -0.39320975 1.0 0.38499511 0.61500489 -0.38499511 1.0 0.37678048 0.62321952 -0.37678048 1.0 0.36856584 0.63143416 -0.36856584 1.0 0.36035121 0.63964879 -0.36035121 1.0 0.35213657 0.64786343 -0.35213657 1.0 0.34392194 0.65607806 -0.34392194 1.0 0.33570730 0.66429270 -0.33570730 1.0 0.32749267 0.67250733 -0.32749267 1.0 0.31927803 0.68072197 -0.31927803 1.0 0.31106340 0.68893660 -0.31106340 1.0 0.30284876 0.69715124 -0.30284876 1.0 0.29463413 0.70536587 -0.29463413 1.0 0.28641949 0.71358051 -0.28641949 1.0 0.27820486 0.72179514 -0.27820486 1.0 0.26999022 0.73000978 -0.26999022 1.0 0.26999022 0.73000978 -0.26999022 1.0 0.23999131 0.70445314 -0.23999131 1.0 0.20999240 0.67889649 -0.20999240 1.0 0.17999348 0.65333985 -0.17999348 1.0 0.14999457 0.62778321 -0.14999457 1.0 0.11999565 0.60222657 -0.11999565 1.0 0.08999674 0.57666993 -0.08999674 1.0 0.05999783 0.55111328 -0.05999783 1.0 0.02999891 0.52555664 -0.02999891 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00806452 0.49193548 0.00806452 1.0 0.01612903 0.48387097 0.01612903 1.0 0.02419355 0.47580645 0.02419355 1.0 0.03225806 0.46774194 0.03225806 1.0 0.04032258 0.45967742 0.04032258 1.0 0.04838710 0.45161290 0.04838710 1.0 0.05645161 0.44354839 0.05645161 1.0 0.06451613 0.43548387 0.06451613 1.0 0.07258065 0.42741935 0.07258065 1.0 0.08064516 0.41935484 0.08064516 1.0 0.08870968 0.41129032 0.08870968 1.0 0.09677419 0.40322581 0.09677419 1.0 0.10483871 0.39516129 0.10483871 1.0 0.11290323 0.38709677 0.11290323 1.0 0.12096774 0.37903226 0.12096774 1.0 0.12903226 0.37096774 0.12903226 1.0 0.13709677 0.36290323 0.13709677 1.0 0.14516129 0.35483871 0.14516129 1.0 0.15322581 0.34677419 0.15322581 1.0 0.16129032 0.33870968 0.16129032 1.0 0.16935484 0.33064516 0.16935484 1.0 0.17741935 0.32258065 0.17741935 1.0 0.18548387 0.31451613 0.18548387 1.0 0.19354839 0.30645161 0.19354839 1.0 0.20161290 0.29838710 0.20161290 1.0 0.20967742 0.29032258 0.20967742 1.0 0.21774194 0.28225806 0.21774194 1.0 0.22580645 0.27419355 0.22580645 1.0 0.23387097 0.26612903 0.23387097 1.0 0.24193548 0.25806452 0.24193548 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27500000 0.27500000 0.22100196 1.0 0.30000000 0.30000000 0.19200391 1.0 0.32500000 0.32500000 0.16300587 1.0 0.35000000 0.35000000 0.13400782 1.0 0.37500000 0.37500000 0.10500978 1.0 0.40000000 0.40000000 0.07601173 1.0 0.42500000 0.42500000 0.04701369 1.0 0.45000000 0.45000000 0.01801564 1.0 0.47500000 0.47500000 -0.01098240 1.0 0.50000000 0.50000000 -0.03998044 1.0 0.50000000 0.50000000 -0.03998044 1.0 0.50000000 0.50000000 -0.05148093 1.0 0.50000000 0.50000000 -0.06298142 1.0 0.50000000 0.50000000 -0.07448191 1.0 0.50000000 0.50000000 -0.08598240 1.0 0.50000000 0.50000000 -0.09748289 1.0 0.50000000 0.50000000 -0.10898338 1.0 0.50000000 0.50000000 -0.12048387 1.0 0.50000000 0.50000000 -0.13198436 1.0 0.50000000 0.50000000 -0.14348484 1.0 0.50000000 0.50000000 -0.15498533 1.0 0.50000000 0.50000000 -0.16648582 1.0 0.50000000 0.50000000 -0.17798631 1.0 0.50000000 0.50000000 -0.18948680 1.0 0.50000000 0.50000000 -0.20098729 1.0 0.50000000 0.50000000 -0.21248778 1.0 0.50000000 0.50000000 -0.22398827 1.0 0.50000000 0.50000000 -0.23548876 1.0 0.50000000 0.50000000 -0.24698924 1.0 0.50000000 0.50000000 -0.25848973 1.0 0.50000000 0.50000000 -0.26999022 1.0 0.50000000 0.50000000 -0.28149071 1.0 0.50000000 0.50000000 -0.29299120 1.0 0.50000000 0.50000000 -0.30449169 1.0 0.50000000 0.50000000 -0.31599218 1.0 0.50000000 0.50000000 -0.32749267 1.0 0.50000000 0.50000000 -0.33899316 1.0 0.50000000 0.50000000 -0.35049364 1.0 0.50000000 0.50000000 -0.36199413 1.0 0.50000000 0.50000000 -0.37349462 1.0 0.50000000 0.50000000 -0.38499511 1.0 0.50000000 0.50000000 -0.39649560 1.0 0.50000000 0.50000000 -0.40799609 1.0 0.50000000 0.50000000 -0.41949658 1.0 0.50000000 0.50000000 -0.43099707 1.0 0.50000000 0.50000000 -0.44249756 1.0 0.50000000 0.50000000 -0.45399804 1.0 0.50000000 0.50000000 -0.46549853 1.0 0.50000000 0.50000000 -0.47699902 1.0 0.50000000 0.50000000 -0.48849951 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02777778 0.02777778 0.47222222 1.0 0.05555556 0.05555556 0.44444444 1.0 0.08333333 0.08333333 0.41666667 1.0 0.11111111 0.11111111 0.38888889 1.0 0.13888889 0.13888889 0.36111111 1.0 0.16666667 0.16666667 0.33333333 1.0 0.19444444 0.19444444 0.30555556 1.0 0.22222222 0.22222222 0.27777778 1.0 0.25000000 0.25000000 0.25000000 1.0