! Pwscf input file created with ciftopw.py ! Compound: BaPd(SeO3)2 &control calculation = 'bands' prefix = 'BaPdxSeO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0920042462737882 celldm(2) = 1.0000000000000000 celldm(3) = 3.3263485045501047 celldm(4) = 0.0179874882648086 celldm(5) = 0.0179874882648086 celldm(6) = 0.4112162670193760 nat = 20 ntyp = 4 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.00000000 1.0 0.02564103 0.02564103 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.05128205 0.05128205 0.00000000 1.0 0.06410256 0.06410256 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.08974359 0.08974359 0.00000000 1.0 0.10256410 0.10256410 0.00000000 1.0 0.11538462 0.11538462 -0.00000000 1.0 0.12820513 0.12820513 0.00000000 1.0 0.14102564 0.14102564 -0.00000000 1.0 0.15384615 0.15384615 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.17948718 0.17948718 0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.20512821 0.20512821 0.00000000 1.0 0.21794872 0.21794872 0.00000000 1.0 0.23076923 0.23076923 -0.00000000 1.0 0.24358974 0.24358974 0.00000000 1.0 0.25641026 0.25641026 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.28205128 0.28205128 -0.00000000 1.0 0.29487179 0.29487179 0.00000000 1.0 0.30769231 0.30769231 0.00000000 1.0 0.32051282 0.32051282 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.35897436 0.35897436 0.00000000 1.0 0.37179487 0.37179487 0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.39743590 0.39743590 0.00000000 1.0 0.41025641 0.41025641 0.00000000 1.0 0.42307692 0.42307692 0.00000000 1.0 0.43589744 0.43589744 0.00000000 1.0 0.44871795 0.44871795 0.00000000 1.0 0.46153846 0.46153846 -0.00000000 1.0 0.47435897 0.47435897 -0.00000000 1.0 0.48717949 0.48717949 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50027507 0.50027507 0.05086800 1.0 0.50055015 0.50055015 0.10173600 1.0 0.50082522 0.50082522 0.15260400 1.0 0.50110029 0.50110029 0.20347200 1.0 0.50137536 0.50137536 0.25433999 1.0 0.50165044 0.50165044 0.30520799 1.0 0.50192551 0.50192551 0.35607599 1.0 0.50220058 0.50220058 0.40694399 1.0 0.50247565 0.50247565 0.45781199 1.0 0.50247565 0.50247565 0.45781199 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50815425 0.49184575 0.50000000 1.0 0.51630849 0.48369151 0.50000000 1.0 0.52446274 0.47553726 0.50000000 1.0 0.53261698 0.46738302 0.50000000 1.0 0.54077123 0.45922877 0.50000000 1.0 0.54892548 0.45107452 0.50000000 1.0 0.55707972 0.44292028 0.50000000 1.0 0.56523397 0.43476603 0.50000000 1.0 0.57338821 0.42661179 0.50000000 1.0 0.58154246 0.41845754 0.50000000 1.0 0.58969671 0.41030329 0.50000000 1.0 0.59785095 0.40214905 0.50000000 1.0 0.60600520 0.39399480 0.50000000 1.0 0.61415944 0.38584056 0.50000000 1.0 0.62231369 0.37768631 0.50000000 1.0 0.63046794 0.36953206 0.50000000 1.0 0.63862218 0.36137782 0.50000000 1.0 0.64677643 0.35322357 0.50000000 1.0 0.35322357 -0.35322357 0.50000000 1.0 0.34500907 -0.34500907 0.50000000 1.0 0.33679457 -0.33679457 0.50000000 1.0 0.32858007 -0.32858007 0.50000000 1.0 0.32036556 -0.32036556 0.50000000 1.0 0.31215106 -0.31215106 0.50000000 1.0 0.30393656 -0.30393656 0.50000000 1.0 0.29572206 -0.29572206 0.50000000 1.0 0.28750756 -0.28750756 0.50000000 1.0 0.27929306 -0.27929306 0.50000000 1.0 0.27107855 -0.27107855 0.50000000 1.0 0.26286405 -0.26286405 0.50000000 1.0 0.25464955 -0.25464955 0.50000000 1.0 0.24643505 -0.24643505 0.50000000 1.0 0.23822055 -0.23822055 0.50000000 1.0 0.23000605 -0.23000605 0.50000000 1.0 0.22179154 -0.22179154 0.50000000 1.0 0.21357704 -0.21357704 0.50000000 1.0 0.20536254 -0.20536254 0.50000000 1.0 0.19714804 -0.19714804 0.50000000 1.0 0.18893354 -0.18893354 0.50000000 1.0 0.18071904 -0.18071904 0.50000000 1.0 0.17250453 -0.17250453 0.50000000 1.0 0.16429003 -0.16429003 0.50000000 1.0 0.15607553 -0.15607553 0.50000000 1.0 0.14786103 -0.14786103 0.50000000 1.0 0.13964653 -0.13964653 0.50000000 1.0 0.13143203 -0.13143203 0.50000000 1.0 0.12321752 -0.12321752 0.50000000 1.0 0.11500302 -0.11500302 0.50000000 1.0 0.10678852 -0.10678852 0.50000000 1.0 0.09857402 -0.09857402 0.50000000 1.0 0.09035952 -0.09035952 0.50000000 1.0 0.08214502 -0.08214502 0.50000000 1.0 0.07393051 -0.07393051 0.50000000 1.0 0.06571601 -0.06571601 0.50000000 1.0 0.05750151 -0.05750151 0.50000000 1.0 0.04928701 -0.04928701 0.50000000 1.0 0.04107251 -0.04107251 0.50000000 1.0 0.03285801 -0.03285801 0.50000000 1.0 0.02464350 -0.02464350 0.50000000 1.0 0.01642900 -0.01642900 0.50000000 1.0 0.00821450 -0.00821450 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01275703 0.01275703 0.50108174 1.0 0.02551407 0.02551407 0.50216349 1.0 0.03827110 0.03827110 0.50324523 1.0 0.05102814 0.05102814 0.50432698 1.0 0.06378517 0.06378517 0.50540872 1.0 0.07654221 0.07654221 0.50649046 1.0 0.08929924 0.08929924 0.50757221 1.0 0.10205628 0.10205628 0.50865395 1.0 0.11481331 0.11481331 0.50973569 1.0 0.12757035 0.12757035 0.51081744 1.0 0.14032738 0.14032738 0.51189918 1.0 0.15308441 0.15308441 0.51298093 1.0 0.16584145 0.16584145 0.51406267 1.0 0.17859848 0.17859848 0.51514441 1.0 0.19135552 0.19135552 0.51622616 1.0 0.20411255 0.20411255 0.51730790 1.0 0.21686959 0.21686959 0.51838965 1.0 0.22962662 0.22962662 0.51947139 1.0 0.24238366 0.24238366 0.52055313 1.0 0.25514069 0.25514069 0.52163488 1.0 0.26789772 0.26789772 0.52271662 1.0 0.28065476 0.28065476 0.52379836 1.0 0.29341179 0.29341179 0.52488011 1.0 0.30616883 0.30616883 0.52596185 1.0 0.31892586 0.31892586 0.52704360 1.0 0.33168290 0.33168290 0.52812534 1.0 0.34443993 0.34443993 0.52920708 1.0 0.35719697 0.35719697 0.53028883 1.0 0.36995400 0.36995400 0.53137057 1.0 0.38271104 0.38271104 0.53245231 1.0 0.39546807 0.39546807 0.53353406 1.0 0.40822510 0.40822510 0.53461580 1.0 0.42098214 0.42098214 0.53569755 1.0 0.43373917 0.43373917 0.53677929 1.0 0.44649621 0.44649621 0.53786103 1.0 0.45925324 0.45925324 0.53894278 1.0 0.47201028 0.47201028 0.54002452 1.0 0.48476731 0.48476731 0.54110627 1.0 0.49752435 0.49752435 0.54218801 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50809155 0.49190845 0.00000000 1.0 0.51618309 0.48381691 0.00000000 1.0 0.52427464 0.47572536 0.00000000 1.0 0.53236619 0.46763381 0.00000000 1.0 0.54045773 0.45954227 0.00000000 1.0 0.54854928 0.45145072 0.00000000 1.0 0.55664083 0.44335917 0.00000000 1.0 0.56473238 0.43526762 0.00000000 1.0 0.57282392 0.42717608 0.00000000 1.0 0.58091547 0.41908453 0.00000000 1.0 0.58900702 0.41099298 0.00000000 1.0 0.59709856 0.40290144 0.00000000 1.0 0.60519011 0.39480989 0.00000000 1.0 0.61328166 0.38671834 0.00000000 1.0 0.62137320 0.37862680 0.00000000 1.0 0.62946475 0.37053525 0.00000000 1.0 0.63755630 0.36244370 0.00000000 1.0 0.64564784 0.35435216 0.00000000 1.0 0.35435216 -0.35435216 0.00000000 1.0 0.34611141 -0.34611141 0.00000000 1.0 0.33787066 -0.33787066 0.00000000 1.0 0.32962991 -0.32962991 0.00000000 1.0 0.32138916 -0.32138916 0.00000000 1.0 0.31314842 -0.31314842 0.00000000 1.0 0.30490767 -0.30490767 0.00000000 1.0 0.29666692 -0.29666692 0.00000000 1.0 0.28842617 -0.28842617 0.00000000 1.0 0.28018543 -0.28018543 0.00000000 1.0 0.27194468 -0.27194468 0.00000000 1.0 0.26370393 -0.26370393 0.00000000 1.0 0.25546318 -0.25546318 0.00000000 1.0 0.24722243 -0.24722243 0.00000000 1.0 0.23898169 -0.23898169 0.00000000 1.0 0.23074094 -0.23074094 0.00000000 1.0 0.22250019 -0.22250019 0.00000000 1.0 0.21425944 -0.21425944 0.00000000 1.0 0.20601870 -0.20601870 0.00000000 1.0 0.19777795 -0.19777795 0.00000000 1.0 0.18953720 -0.18953720 0.00000000 1.0 0.18129645 -0.18129645 0.00000000 1.0 0.17305570 -0.17305570 0.00000000 1.0 0.16481496 -0.16481496 0.00000000 1.0 0.15657421 -0.15657421 0.00000000 1.0 0.14833346 -0.14833346 0.00000000 1.0 0.14009271 -0.14009271 0.00000000 1.0 0.13185196 -0.13185196 0.00000000 1.0 0.12361122 -0.12361122 0.00000000 1.0 0.11537047 -0.11537047 0.00000000 1.0 0.10712972 -0.10712972 0.00000000 1.0 0.09888897 -0.09888897 0.00000000 1.0 0.09064823 -0.09064823 0.00000000 1.0 0.08240748 -0.08240748 0.00000000 1.0 0.07416673 -0.07416673 0.00000000 1.0 0.06592598 -0.06592598 0.00000000 1.0 0.05768523 -0.05768523 0.00000000 1.0 0.04944449 -0.04944449 0.00000000 1.0 0.04120374 -0.04120374 0.00000000 1.0 0.03296299 -0.03296299 0.00000000 1.0 0.02472224 -0.02472224 0.00000000 1.0 0.01648150 -0.01648150 0.00000000 1.0 0.00824075 -0.00824075 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 0.00000000 1.0 0.02777778 -0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.06944444 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09722222 0.00000000 0.00000000 1.0 0.11111111 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13888889 0.00000000 0.00000000 1.0 0.15277778 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18055556 0.00000000 0.00000000 1.0 0.19444444 0.00000000 0.00000000 1.0 0.20833333 0.00000000 -0.00000000 1.0 0.22222222 -0.00000000 0.00000000 1.0 0.23611111 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26388889 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30555556 0.00000000 0.00000000 1.0 0.31944444 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34722222 0.00000000 0.00000000 1.0 0.36111111 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40277778 0.00000000 0.00000000 1.0 0.41666667 0.00000000 -0.00000000 1.0 0.43055556 0.00000000 -0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48684211 0.00000000 0.48684211 1.0 0.47368421 -0.00000000 0.47368421 1.0 0.46052632 -0.00000000 0.46052632 1.0 0.44736842 0.00000000 0.44736842 1.0 0.43421053 0.00000000 0.43421053 1.0 0.42105263 0.00000000 0.42105263 1.0 0.40789474 0.00000000 0.40789474 1.0 0.39473684 0.00000000 0.39473684 1.0 0.38157895 0.00000000 0.38157895 1.0 0.36842105 0.00000000 0.36842105 1.0 0.35526316 0.00000000 0.35526316 1.0 0.34210526 0.00000000 0.34210526 1.0 0.32894737 0.00000000 0.32894737 1.0 0.31578947 0.00000000 0.31578947 1.0 0.30263158 0.00000000 0.30263158 1.0 0.28947368 0.00000000 0.28947368 1.0 0.27631579 0.00000000 0.27631579 1.0 0.26315789 0.00000000 0.26315789 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23684211 0.00000000 0.23684211 1.0 0.22368421 0.00000000 0.22368421 1.0 0.21052632 0.00000000 0.21052632 1.0 0.19736842 0.00000000 0.19736842 1.0 0.18421053 0.00000000 0.18421053 1.0 0.17105263 0.00000000 0.17105263 1.0 0.15789474 0.00000000 0.15789474 1.0 0.14473684 0.00000000 0.14473684 1.0 0.13157895 0.00000000 0.13157895 1.0 0.11842105 0.00000000 0.11842105 1.0 0.10526316 0.00000000 0.10526316 1.0 0.09210526 0.00000000 0.09210526 1.0 0.07894737 -0.00000000 0.07894737 1.0 0.06578947 0.00000000 0.06578947 1.0 0.05263158 0.00000000 0.05263158 1.0 0.03947368 -0.00000000 0.03947368 1.0 0.02631579 -0.00000000 0.02631579 1.0 0.01315789 -0.00000000 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0