! Pwscf input file created with ciftopw.py ! Compound: Ni2P2O7 &control calculation = 'bands' prefix = 'Ni2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9162964787290129 celldm(2) = 1.0000000000000000 celldm(3) = 0.8537433757532326 celldm(4) = 0.1513243575104057 celldm(5) = 0.1513243575104057 celldm(6) = -0.2325872641664891 nat = 11 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-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 334 0.00000000 0.00000000 0.00000000 1.0 0.01014127 0.01014127 0.00131017 1.0 0.02028254 0.02028254 0.00262035 1.0 0.03042381 0.03042381 0.00393052 1.0 0.04056508 0.04056508 0.00524069 1.0 0.05070635 0.05070635 0.00655086 1.0 0.06084762 0.06084762 0.00786104 1.0 0.07098889 0.07098889 0.00917121 1.0 0.08113016 0.08113016 0.01048138 1.0 0.09127143 0.09127143 0.01179155 1.0 0.10141270 0.10141270 0.01310173 1.0 0.11155397 0.11155397 0.01441190 1.0 0.12169524 0.12169524 0.01572207 1.0 0.13183651 0.13183651 0.01703224 1.0 0.14197778 0.14197778 0.01834242 1.0 0.15211905 0.15211905 0.01965259 1.0 0.16226032 0.16226032 0.02096276 1.0 0.17240159 0.17240159 0.02227293 1.0 0.18254286 0.18254286 0.02358311 1.0 0.19268413 0.19268413 0.02489328 1.0 0.20282540 0.20282540 0.02620345 1.0 0.21296667 0.21296667 0.02751363 1.0 0.22310794 0.22310794 0.02882380 1.0 0.23324921 0.23324921 0.03013397 1.0 0.24339048 0.24339048 0.03144414 1.0 0.25353175 0.25353175 0.03275432 1.0 0.26367301 0.26367301 0.03406449 1.0 0.27381428 0.27381428 0.03537466 1.0 0.28395555 0.28395555 0.03668483 1.0 0.29409682 0.29409682 0.03799501 1.0 0.30423809 0.30423809 0.03930518 1.0 0.31437936 0.31437936 0.04061535 1.0 0.32452063 0.32452063 0.04192552 1.0 0.33466190 0.33466190 0.04323570 1.0 0.34480317 0.34480317 0.04454587 1.0 0.35494444 0.35494444 0.04585604 1.0 0.36508571 0.36508571 0.04716621 1.0 0.37522698 0.37522698 0.04847639 1.0 0.38536825 0.38536825 0.04978656 1.0 0.39550952 0.39550952 0.05109673 1.0 0.40565079 0.40565079 0.05240691 1.0 0.40565079 0.40565079 0.05240691 1.0 0.40810023 0.40810023 0.06622619 1.0 0.41054967 0.41054967 0.08004547 1.0 0.41299912 0.41299912 0.09386475 1.0 0.41544856 0.41544856 0.10768404 1.0 0.41789800 0.41789800 0.12150332 1.0 0.42034744 0.42034744 0.13532260 1.0 0.42279688 0.42279688 0.14914188 1.0 0.42524632 0.42524632 0.16296117 1.0 0.42769576 0.42769576 0.17678045 1.0 0.43014520 0.43014520 0.19059973 1.0 0.43259464 0.43259464 0.20441902 1.0 0.43504408 0.43504408 0.21823830 1.0 0.43749353 0.43749353 0.23205758 1.0 0.43994297 0.43994297 0.24587686 1.0 0.44239241 0.44239241 0.25969615 1.0 0.44484185 0.44484185 0.27351543 1.0 0.44729129 0.44729129 0.28733471 1.0 0.44974073 0.44974073 0.30115399 1.0 0.45219017 0.45219017 0.31497328 1.0 0.45463961 0.45463961 0.32879256 1.0 0.45708905 0.45708905 0.34261184 1.0 0.45953850 0.45953850 0.35643113 1.0 0.46198794 0.46198794 0.37025041 1.0 0.46443738 0.46443738 0.38406969 1.0 0.46688682 0.46688682 0.39788897 1.0 0.46933626 0.46933626 0.41170826 1.0 0.47178570 0.47178570 0.42552754 1.0 0.47423514 0.47423514 0.43934682 1.0 0.47668458 0.47668458 0.45316610 1.0 0.47913402 0.47913402 0.46698539 1.0 0.48158347 0.48158347 0.48080467 1.0 0.48403291 0.48403291 0.49462395 1.0 0.48403291 0.48403291 0.49462395 1.0 0.47619469 0.47619469 0.50040225 1.0 0.46835648 0.46835648 0.50618054 1.0 0.46051827 0.46051827 0.51195884 1.0 0.45268006 0.45268006 0.51773713 1.0 0.44484185 0.44484185 0.52351543 1.0 0.43700364 0.43700364 0.52929372 1.0 0.42916543 0.42916543 0.53507202 1.0 0.42132721 0.42132721 0.54085031 1.0 0.41348900 0.41348900 0.54662861 1.0 0.40565079 0.40565079 0.55240691 1.0 0.39781258 0.39781258 0.55818520 1.0 0.38997437 0.38997437 0.56396350 1.0 0.38213616 0.38213616 0.56974179 1.0 0.37429795 0.37429795 0.57552009 1.0 0.36645974 0.36645974 0.58129838 1.0 0.35862152 0.35862152 0.58707668 1.0 0.35078331 0.35078331 0.59285497 1.0 0.34294510 0.34294510 0.59863327 1.0 0.33510689 0.33510689 0.60441156 1.0 0.32726868 0.32726868 0.61018986 1.0 0.32726868 0.32726868 0.61018986 1.0 0.31704153 0.31704153 0.60674642 1.0 0.30681439 0.30681439 0.60330299 1.0 0.29658724 0.29658724 0.59985956 1.0 0.28636009 0.28636009 0.59641613 1.0 0.27613295 0.27613295 0.59297269 1.0 0.26590580 0.26590580 0.58952926 1.0 0.25567865 0.25567865 0.58608583 1.0 0.24545151 0.24545151 0.58264239 1.0 0.23522436 0.23522436 0.57919896 1.0 0.22499722 0.22499722 0.57575553 1.0 0.21477007 0.21477007 0.57231209 1.0 0.20454292 0.20454292 0.56886866 1.0 0.19431578 0.19431578 0.56542523 1.0 0.18408863 0.18408863 0.56198179 1.0 0.17386149 0.17386149 0.55853836 1.0 0.16363434 0.16363434 0.55509493 1.0 0.15340719 0.15340719 0.55165150 1.0 0.14318005 0.14318005 0.54820806 1.0 0.13295290 0.13295290 0.54476463 1.0 0.12272575 0.12272575 0.54132120 1.0 0.11249861 0.11249861 0.53787776 1.0 0.10227146 0.10227146 0.53443433 1.0 0.09204432 0.09204432 0.53099090 1.0 0.08181717 0.08181717 0.52754746 1.0 0.07159002 0.07159002 0.52410403 1.0 0.06136288 0.06136288 0.52066060 1.0 0.05113573 0.05113573 0.51721717 1.0 0.04090858 0.04090858 0.51377373 1.0 0.03068144 0.03068144 0.51033030 1.0 0.02045429 0.02045429 0.50688687 1.0 0.01022715 0.01022715 0.50344343 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01282051 -0.01282051 0.50000000 1.0 0.02564103 -0.02564103 0.50000000 1.0 0.03846154 -0.03846154 0.50000000 1.0 0.05128205 -0.05128205 0.50000000 1.0 0.06410256 -0.06410256 0.50000000 1.0 0.07692308 -0.07692308 0.50000000 1.0 0.08974359 -0.08974359 0.50000000 1.0 0.10256410 -0.10256410 0.50000000 1.0 0.11538462 -0.11538462 0.50000000 1.0 0.12820513 -0.12820513 0.50000000 1.0 0.14102564 -0.14102564 0.50000000 1.0 0.15384615 -0.15384615 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.17948718 -0.17948718 0.50000000 1.0 0.19230769 -0.19230769 0.50000000 1.0 0.20512821 -0.20512821 0.50000000 1.0 0.21794872 -0.21794872 0.50000000 1.0 0.23076923 -0.23076923 0.50000000 1.0 0.24358974 -0.24358974 0.50000000 1.0 0.25641026 -0.25641026 0.50000000 1.0 0.26923077 -0.26923077 0.50000000 1.0 0.28205128 -0.28205128 0.50000000 1.0 0.29487179 -0.29487179 0.50000000 1.0 0.30769231 -0.30769231 0.50000000 1.0 0.32051282 -0.32051282 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.34615385 -0.34615385 0.50000000 1.0 0.35897436 -0.35897436 0.50000000 1.0 0.37179487 -0.37179487 0.50000000 1.0 0.38461538 -0.38461538 0.50000000 1.0 0.39743590 -0.39743590 0.50000000 1.0 0.41025641 -0.41025641 0.50000000 1.0 0.42307692 -0.42307692 0.50000000 1.0 0.43589744 -0.43589744 0.50000000 1.0 0.44871795 -0.44871795 0.50000000 1.0 0.46153846 -0.46153846 0.50000000 1.0 0.47435897 -0.47435897 0.50000000 1.0 0.48717949 -0.48717949 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50798355 -0.49201645 0.50268802 1.0 0.51596709 -0.48403291 0.50537605 1.0 0.67273132 -0.32726868 0.38981014 1.0 0.67028188 -0.32971812 0.37599086 1.0 0.66783244 -0.33216756 0.36217158 1.0 0.66538300 -0.33461700 0.34835229 1.0 0.66293356 -0.33706644 0.33453301 1.0 0.66048412 -0.33951588 0.32071373 1.0 0.65803468 -0.34196532 0.30689445 1.0 0.65558523 -0.34441477 0.29307516 1.0 0.65313579 -0.34686421 0.27925588 1.0 0.65068635 -0.34931365 0.26543660 1.0 0.64823691 -0.35176309 0.25161732 1.0 0.64578747 -0.35421253 0.23779803 1.0 0.64333803 -0.35666197 0.22397875 1.0 0.64088859 -0.35911141 0.21015947 1.0 0.63843915 -0.36156085 0.19634018 1.0 0.63598971 -0.36401029 0.18252090 1.0 0.63354026 -0.36645974 0.16870162 1.0 0.63109082 -0.36890918 0.15488234 1.0 0.62864138 -0.37135862 0.14106305 1.0 0.62619194 -0.37380806 0.12724377 1.0 0.62374250 -0.37625750 0.11342449 1.0 0.62129306 -0.37870694 0.09960520 1.0 0.61884362 -0.38115638 0.08578592 1.0 0.61639418 -0.38360582 0.07196664 1.0 0.61394474 -0.38605526 0.05814736 1.0 0.61149530 -0.38850470 0.04432807 1.0 0.60904585 -0.39095415 0.03050879 1.0 0.60659641 -0.39340359 0.01668951 1.0 0.60414697 -0.39585303 0.00287023 1.0 0.60169753 -0.39830247 -0.01094906 1.0 0.59924809 -0.40075191 -0.02476834 1.0 0.59679865 -0.40320135 -0.03858762 1.0 0.59434921 -0.40565079 -0.05240691 1.0 0.59434921 -0.40565079 -0.05240691 1.0 0.58577201 -0.41422799 -0.04764264 1.0 0.57719481 -0.42280519 -0.04287838 1.0 0.56861761 -0.43138239 -0.03811411 1.0 0.56004041 -0.43995959 -0.03334985 1.0 0.55146320 -0.44853680 -0.02858558 1.0 0.54288600 -0.45711400 -0.02382132 1.0 0.53430880 -0.46569120 -0.01905706 1.0 0.52573160 -0.47426840 -0.01429279 1.0 0.51715440 -0.48284560 -0.00952853 1.0 0.50857720 -0.49142280 -0.00476426 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48717949 -0.48717949 0.00000000 1.0 0.47435897 -0.47435897 0.00000000 1.0 0.46153846 -0.46153846 0.00000000 1.0 0.44871795 -0.44871795 0.00000000 1.0 0.43589744 -0.43589744 0.00000000 1.0 0.42307692 -0.42307692 0.00000000 1.0 0.41025641 -0.41025641 0.00000000 1.0 0.39743590 -0.39743590 0.00000000 1.0 0.38461538 -0.38461538 0.00000000 1.0 0.37179487 -0.37179487 0.00000000 1.0 0.35897436 -0.35897436 0.00000000 1.0 0.34615385 -0.34615385 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.32051282 -0.32051282 0.00000000 1.0 0.30769231 -0.30769231 0.00000000 1.0 0.29487179 -0.29487179 0.00000000 1.0 0.28205128 -0.28205128 0.00000000 1.0 0.26923077 -0.26923077 0.00000000 1.0 0.25641026 -0.25641026 0.00000000 1.0 0.24358974 -0.24358974 0.00000000 1.0 0.23076923 -0.23076923 0.00000000 1.0 0.21794872 -0.21794872 0.00000000 1.0 0.20512821 -0.20512821 0.00000000 1.0 0.19230769 -0.19230769 0.00000000 1.0 0.17948718 -0.17948718 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15384615 -0.15384615 0.00000000 1.0 0.14102564 -0.14102564 0.00000000 1.0 0.12820513 -0.12820513 0.00000000 1.0 0.11538462 -0.11538462 0.00000000 1.0 0.10256410 -0.10256410 0.00000000 1.0 0.08974359 -0.08974359 0.00000000 1.0 0.07692308 -0.07692308 0.00000000 1.0 0.06410256 -0.06410256 0.00000000 1.0 0.05128205 -0.05128205 0.00000000 1.0 0.03846154 -0.03846154 0.00000000 1.0 0.02564103 -0.02564103 0.00000000 1.0 0.01282051 -0.01282051 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 0.00000000 0.00000000 1.0 0.09375000 -0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14062500 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.17187500 -0.00000000 0.00000000 1.0 0.18750000 -0.00000000 0.00000000 1.0 0.20312500 -0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26562500 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32812500 -0.00000000 0.00000000 1.0 0.34375000 -0.00000000 0.00000000 1.0 0.35937500 0.00000000 -0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.39062500 -0.00000000 -0.00000000 1.0 0.40625000 -0.00000000 0.00000000 1.0 0.42187500 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48863636 -0.00000000 0.48863636 1.0 0.47727273 0.00000000 0.47727273 1.0 0.46590909 0.00000000 0.46590909 1.0 0.45454545 -0.00000000 0.45454545 1.0 0.44318182 -0.00000000 0.44318182 1.0 0.43181818 0.00000000 0.43181818 1.0 0.42045455 0.00000000 0.42045455 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39772727 0.00000000 0.39772727 1.0 0.38636364 0.00000000 0.38636364 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 0.00000000 0.35227273 1.0 0.34090909 0.00000000 0.34090909 1.0 0.32954545 0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 0.00000000 0.30681818 1.0 0.29545455 0.00000000 0.29545455 1.0 0.28409091 0.00000000 0.28409091 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26136364 0.00000000 0.26136364 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23863636 0.00000000 0.23863636 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21590909 0.00000000 0.21590909 1.0 0.20454545 0.00000000 0.20454545 1.0 0.19318182 0.00000000 0.19318182 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17045455 0.00000000 0.17045455 1.0 0.15909091 0.00000000 0.15909091 1.0 0.14772727 0.00000000 0.14772727 1.0 0.13636364 0.00000000 0.13636364 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11363636 0.00000000 0.11363636 1.0 0.10227273 -0.00000000 0.10227273 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07954545 -0.00000000 0.07954545 1.0 0.06818182 -0.00000000 0.06818182 1.0 0.05681818 0.00000000 0.05681818 1.0 0.04545455 0.00000000 0.04545455 1.0 0.03409091 0.00000000 0.03409091 1.0 0.02272727 0.00000000 0.02272727 1.0 0.01136364 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0