! Pwscf input file created with ciftopw.py ! Compound: P2Pd2O7 &control calculation = 'bands' prefix = 'P2Pd2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3523010763827585 celldm(2) = 1.0000000000000000 celldm(3) = 1.1518973199065767 celldm(4) = 0.1217920992716939 celldm(5) = 0.1217920992716939 celldm(6) = 0.7321001469290800 nat = 22 ntyp = 3 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 0.00000000 1.0 0.14000000 0.14000000 0.00000000 1.0 0.16000000 0.16000000 0.00000000 1.0 0.18000000 0.18000000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.22000000 0.22000000 0.00000000 1.0 0.24000000 0.24000000 0.00000000 1.0 0.26000000 0.26000000 0.00000000 1.0 0.28000000 0.28000000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.32000000 0.32000000 0.00000000 1.0 0.34000000 0.34000000 0.00000000 1.0 0.36000000 0.36000000 0.00000000 1.0 0.38000000 0.38000000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.42000000 0.42000000 0.00000000 1.0 0.44000000 0.44000000 0.00000000 1.0 0.46000000 0.46000000 0.00000000 1.0 0.48000000 0.48000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50265142 0.50265142 0.02507684 1.0 0.50530284 0.50530284 0.05015368 1.0 0.50795425 0.50795425 0.07523052 1.0 0.51060567 0.51060567 0.10030736 1.0 0.51325709 0.51325709 0.12538420 1.0 0.51590851 0.51590851 0.15046104 1.0 0.51855992 0.51855992 0.17553788 1.0 0.52121134 0.52121134 0.20061471 1.0 0.52386276 0.52386276 0.22569155 1.0 0.52651418 0.52651418 0.25076839 1.0 0.52916559 0.52916559 0.27584523 1.0 0.53181701 0.53181701 0.30092207 1.0 0.53446843 0.53446843 0.32599891 1.0 0.53711985 0.53711985 0.35107575 1.0 0.53977127 0.53977127 0.37615259 1.0 0.54242268 0.54242268 0.40122943 1.0 0.54507410 0.54507410 0.42630627 1.0 0.54507410 0.54507410 0.42630627 1.0 0.53380558 0.53380558 0.44472970 1.0 0.52253705 0.52253705 0.46315313 1.0 0.51126853 0.51126853 0.48157657 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50811031 0.49188969 0.50000000 1.0 0.51622062 0.48377938 0.50000000 1.0 0.52433093 0.47566907 0.50000000 1.0 0.53244124 0.46755876 0.50000000 1.0 0.54055156 0.45944844 0.50000000 1.0 0.54866187 0.45133813 0.50000000 1.0 0.55677218 0.44322782 0.50000000 1.0 0.56488249 0.43511751 0.50000000 1.0 0.57299280 0.42700720 0.50000000 1.0 0.58110311 0.41889689 0.50000000 1.0 0.58921342 0.41078658 0.50000000 1.0 0.59732373 0.40267627 0.50000000 1.0 0.60543405 0.39456595 0.50000000 1.0 0.61354436 0.38645564 0.50000000 1.0 0.62165467 0.37834533 0.50000000 1.0 0.62976498 0.37023502 0.50000000 1.0 0.63787529 0.36212471 0.50000000 1.0 0.64598560 0.35401440 0.50000000 1.0 0.65409591 0.34590409 0.50000000 1.0 0.66220622 0.33779378 0.50000000 1.0 0.67031654 0.32968346 0.50000000 1.0 0.67842685 0.32157315 0.50000000 1.0 0.68653716 0.31346284 0.50000000 1.0 0.69464747 0.30535253 0.50000000 1.0 0.70275778 0.29724222 0.50000000 1.0 0.71086809 0.28913191 0.50000000 1.0 0.71897840 0.28102160 0.50000000 1.0 0.28102160 -0.28102160 0.50000000 1.0 0.27299241 -0.27299241 0.50000000 1.0 0.26496322 -0.26496322 0.50000000 1.0 0.25693403 -0.25693403 0.50000000 1.0 0.24890484 -0.24890484 0.50000000 1.0 0.24087565 -0.24087565 0.50000000 1.0 0.23284647 -0.23284647 0.50000000 1.0 0.22481728 -0.22481728 0.50000000 1.0 0.21678809 -0.21678809 0.50000000 1.0 0.20875890 -0.20875890 0.50000000 1.0 0.20072971 -0.20072971 0.50000000 1.0 0.19270052 -0.19270052 0.50000000 1.0 0.18467133 -0.18467133 0.50000000 1.0 0.17664215 -0.17664215 0.50000000 1.0 0.16861296 -0.16861296 0.50000000 1.0 0.16058377 -0.16058377 0.50000000 1.0 0.15255458 -0.15255458 0.50000000 1.0 0.14452539 -0.14452539 0.50000000 1.0 0.13649620 -0.13649620 0.50000000 1.0 0.12846702 -0.12846702 0.50000000 1.0 0.12043783 -0.12043783 0.50000000 1.0 0.11240864 -0.11240864 0.50000000 1.0 0.10437945 -0.10437945 0.50000000 1.0 0.09635026 -0.09635026 0.50000000 1.0 0.08832107 -0.08832107 0.50000000 1.0 0.08029188 -0.08029188 0.50000000 1.0 0.07226270 -0.07226270 0.50000000 1.0 0.06423351 -0.06423351 0.50000000 1.0 0.05620432 -0.05620432 0.50000000 1.0 0.04817513 -0.04817513 0.50000000 1.0 0.04014594 -0.04014594 0.50000000 1.0 0.03211675 -0.03211675 0.50000000 1.0 0.02408757 -0.02408757 0.50000000 1.0 0.01605838 -0.01605838 0.50000000 1.0 0.00802919 -0.00802919 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02067845 0.02067845 0.50334972 1.0 0.04135690 0.04135690 0.50669943 1.0 0.06203535 0.06203535 0.51004915 1.0 0.08271380 0.08271380 0.51339886 1.0 0.10339225 0.10339225 0.51674858 1.0 0.12407070 0.12407070 0.52009829 1.0 0.14474915 0.14474915 0.52344801 1.0 0.16542760 0.16542760 0.52679772 1.0 0.18610605 0.18610605 0.53014744 1.0 0.20678450 0.20678450 0.53349715 1.0 0.22746295 0.22746295 0.53684687 1.0 0.24814140 0.24814140 0.54019658 1.0 0.26881985 0.26881985 0.54354630 1.0 0.28949830 0.28949830 0.54689601 1.0 0.31017675 0.31017675 0.55024573 1.0 0.33085520 0.33085520 0.55359544 1.0 0.35153365 0.35153365 0.55694516 1.0 0.37221210 0.37221210 0.56029487 1.0 0.39289055 0.39289055 0.56364459 1.0 0.41356900 0.41356900 0.56699430 1.0 0.43424745 0.43424745 0.57034402 1.0 0.45492590 0.45492590 0.57369373 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50810228 0.49189772 0.00000000 1.0 0.51620456 0.48379544 0.00000000 1.0 0.52430684 0.47569316 0.00000000 1.0 0.53240912 0.46759088 0.00000000 1.0 0.54051140 0.45948860 0.00000000 1.0 0.54861368 0.45138632 0.00000000 1.0 0.55671596 0.44328404 0.00000000 1.0 0.56481824 0.43518176 0.00000000 1.0 0.57292052 0.42707948 0.00000000 1.0 0.58102280 0.41897720 0.00000000 1.0 0.58912508 0.41087492 0.00000000 1.0 0.59722736 0.40277264 0.00000000 1.0 0.60532964 0.39467036 0.00000000 1.0 0.61343192 0.38656808 0.00000000 1.0 0.62153420 0.37846580 0.00000000 1.0 0.62963648 0.37036352 0.00000000 1.0 0.63773876 0.36226124 0.00000000 1.0 0.64584104 0.35415896 0.00000000 1.0 0.65394332 0.34605668 0.00000000 1.0 0.66204560 0.33795440 0.00000000 1.0 0.67014788 0.32985212 0.00000000 1.0 0.67825016 0.32174984 0.00000000 1.0 0.68635244 0.31364756 0.00000000 1.0 0.69445472 0.30554528 0.00000000 1.0 0.70255700 0.29744300 0.00000000 1.0 0.71065928 0.28934072 0.00000000 1.0 0.28934072 -0.28934072 -0.00000000 1.0 0.28130348 -0.28130348 -0.00000000 1.0 0.27326624 -0.27326624 -0.00000000 1.0 0.26522899 -0.26522899 -0.00000000 1.0 0.25719175 -0.25719175 -0.00000000 1.0 0.24915451 -0.24915451 -0.00000000 1.0 0.24111727 -0.24111727 -0.00000000 1.0 0.23308003 -0.23308003 -0.00000000 1.0 0.22504278 -0.22504278 -0.00000000 1.0 0.21700554 -0.21700554 -0.00000000 1.0 0.20896830 -0.20896830 -0.00000000 1.0 0.20093106 -0.20093106 -0.00000000 1.0 0.19289381 -0.19289381 -0.00000000 1.0 0.18485657 -0.18485657 -0.00000000 1.0 0.17681933 -0.17681933 -0.00000000 1.0 0.16878209 -0.16878209 -0.00000000 1.0 0.16074485 -0.16074485 -0.00000000 1.0 0.15270760 -0.15270760 -0.00000000 1.0 0.14467036 -0.14467036 -0.00000000 1.0 0.13663312 -0.13663312 -0.00000000 1.0 0.12859588 -0.12859588 -0.00000000 1.0 0.12055863 -0.12055863 -0.00000000 1.0 0.11252139 -0.11252139 -0.00000000 1.0 0.10448415 -0.10448415 -0.00000000 1.0 0.09644691 -0.09644691 -0.00000000 1.0 0.08840966 -0.08840966 -0.00000000 1.0 0.08037242 -0.08037242 -0.00000000 1.0 0.07233518 -0.07233518 -0.00000000 1.0 0.06429794 -0.06429794 -0.00000000 1.0 0.05626070 -0.05626070 -0.00000000 1.0 0.04822345 -0.04822345 -0.00000000 1.0 0.04018621 -0.04018621 -0.00000000 1.0 0.03214897 -0.03214897 -0.00000000 1.0 0.02411173 -0.02411173 -0.00000000 1.0 0.01607448 -0.01607448 -0.00000000 1.0 0.00803724 -0.00803724 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 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 0.50000000 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