! Pwscf input file created with ciftopw.py ! Compound: Co2P2O7 &control calculation = 'bands' prefix = 'Co2P2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2107421164323853 celldm(2) = 1.0000000000000000 celldm(3) = 0.8372672893655498 celldm(4) = 0.1339313143847267 celldm(5) = 0.1339313143847267 celldm(6) = -0.2449265160750932 nat = 11 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01029821 0.01029821 0.00115480 1.0 0.02059642 0.02059642 0.00230961 1.0 0.03089463 0.03089463 0.00346441 1.0 0.04119283 0.04119283 0.00461921 1.0 0.05149104 0.05149104 0.00577402 1.0 0.06178925 0.06178925 0.00692882 1.0 0.07208746 0.07208746 0.00808362 1.0 0.08238567 0.08238567 0.00923842 1.0 0.09268388 0.09268388 0.01039323 1.0 0.10298208 0.10298208 0.01154803 1.0 0.11328029 0.11328029 0.01270283 1.0 0.12357850 0.12357850 0.01385764 1.0 0.13387671 0.13387671 0.01501244 1.0 0.14417492 0.14417492 0.01616724 1.0 0.15447313 0.15447313 0.01732205 1.0 0.16477134 0.16477134 0.01847685 1.0 0.17506954 0.17506954 0.01963165 1.0 0.18536775 0.18536775 0.02078646 1.0 0.19566596 0.19566596 0.02194126 1.0 0.20596417 0.20596417 0.02309606 1.0 0.21626238 0.21626238 0.02425086 1.0 0.22656059 0.22656059 0.02540567 1.0 0.23685880 0.23685880 0.02656047 1.0 0.24715700 0.24715700 0.02771527 1.0 0.25745521 0.25745521 0.02887008 1.0 0.26775342 0.26775342 0.03002488 1.0 0.27805163 0.27805163 0.03117968 1.0 0.28834984 0.28834984 0.03233449 1.0 0.29864805 0.29864805 0.03348929 1.0 0.30894625 0.30894625 0.03464409 1.0 0.31924446 0.31924446 0.03579890 1.0 0.32954267 0.32954267 0.03695370 1.0 0.33984088 0.33984088 0.03810850 1.0 0.35013909 0.35013909 0.03926330 1.0 0.36043730 0.36043730 0.04041811 1.0 0.37073551 0.37073551 0.04157291 1.0 0.38103371 0.38103371 0.04272771 1.0 0.39133192 0.39133192 0.04388252 1.0 0.40163013 0.40163013 0.04503732 1.0 0.40163013 0.40163013 0.04503732 1.0 0.40386452 0.40386452 0.05900550 1.0 0.40609890 0.40609890 0.07297369 1.0 0.40833328 0.40833328 0.08694187 1.0 0.41056767 0.41056767 0.10091005 1.0 0.41280205 0.41280205 0.11487824 1.0 0.41503644 0.41503644 0.12884642 1.0 0.41727082 0.41727082 0.14281460 1.0 0.41950521 0.41950521 0.15678278 1.0 0.42173959 0.42173959 0.17075097 1.0 0.42397398 0.42397398 0.18471915 1.0 0.42620836 0.42620836 0.19868733 1.0 0.42844275 0.42844275 0.21265552 1.0 0.43067713 0.43067713 0.22662370 1.0 0.43291152 0.43291152 0.24059188 1.0 0.43514590 0.43514590 0.25456007 1.0 0.43738028 0.43738028 0.26852825 1.0 0.43961467 0.43961467 0.28249643 1.0 0.44184905 0.44184905 0.29646462 1.0 0.44408344 0.44408344 0.31043280 1.0 0.44631782 0.44631782 0.32440098 1.0 0.44855221 0.44855221 0.33836916 1.0 0.45078659 0.45078659 0.35233735 1.0 0.45302098 0.45302098 0.36630553 1.0 0.45525536 0.45525536 0.38027371 1.0 0.45748975 0.45748975 0.39424190 1.0 0.45972413 0.45972413 0.40821008 1.0 0.46195851 0.46195851 0.42217826 1.0 0.46419290 0.46419290 0.43614645 1.0 0.46642728 0.46642728 0.45011463 1.0 0.46866167 0.46866167 0.46408281 1.0 0.47089605 0.47089605 0.47805099 1.0 0.47313044 0.47313044 0.49201918 1.0 0.47313044 0.47313044 0.49201918 1.0 0.46518596 0.46518596 0.49791008 1.0 0.45724148 0.45724148 0.50380099 1.0 0.44929700 0.44929700 0.50969189 1.0 0.44135252 0.44135252 0.51558280 1.0 0.43340805 0.43340805 0.52147370 1.0 0.42546357 0.42546357 0.52736461 1.0 0.41751909 0.41751909 0.53325551 1.0 0.40957461 0.40957461 0.53914642 1.0 0.40163013 0.40163013 0.54503732 1.0 0.39368565 0.39368565 0.55092823 1.0 0.38574117 0.38574117 0.55681913 1.0 0.37779670 0.37779670 0.56271003 1.0 0.36985222 0.36985222 0.56860094 1.0 0.36190774 0.36190774 0.57449184 1.0 0.35396326 0.35396326 0.58038275 1.0 0.34601878 0.34601878 0.58627365 1.0 0.33807430 0.33807430 0.59216456 1.0 0.33012982 0.33012982 0.59805546 1.0 0.33012982 0.33012982 0.59805546 1.0 0.31981327 0.31981327 0.59499123 1.0 0.30949671 0.30949671 0.59192700 1.0 0.29918015 0.29918015 0.58886276 1.0 0.28886360 0.28886360 0.58579853 1.0 0.27854704 0.27854704 0.58273430 1.0 0.26823048 0.26823048 0.57967006 1.0 0.25791393 0.25791393 0.57660583 1.0 0.24759737 0.24759737 0.57354160 1.0 0.23728081 0.23728081 0.57047736 1.0 0.22696425 0.22696425 0.56741313 1.0 0.21664770 0.21664770 0.56434890 1.0 0.20633114 0.20633114 0.56128466 1.0 0.19601458 0.19601458 0.55822043 1.0 0.18569803 0.18569803 0.55515620 1.0 0.17538147 0.17538147 0.55209196 1.0 0.16506491 0.16506491 0.54902773 1.0 0.15474836 0.15474836 0.54596350 1.0 0.14443180 0.14443180 0.54289926 1.0 0.13411524 0.13411524 0.53983503 1.0 0.12379868 0.12379868 0.53677080 1.0 0.11348213 0.11348213 0.53370657 1.0 0.10316557 0.10316557 0.53064233 1.0 0.09284901 0.09284901 0.52757810 1.0 0.08253246 0.08253246 0.52451387 1.0 0.07221590 0.07221590 0.52144963 1.0 0.06189934 0.06189934 0.51838540 1.0 0.05158279 0.05158279 0.51532117 1.0 0.04126623 0.04126623 0.51225693 1.0 0.03094967 0.03094967 0.50919270 1.0 0.02063311 0.02063311 0.50612847 1.0 0.01031656 0.01031656 0.50306423 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01351351 -0.01351351 0.50000000 1.0 0.02702703 -0.02702703 0.50000000 1.0 0.04054054 -0.04054054 0.50000000 1.0 0.05405405 -0.05405405 0.50000000 1.0 0.06756757 -0.06756757 0.50000000 1.0 0.08108108 -0.08108108 0.50000000 1.0 0.09459459 -0.09459459 0.50000000 1.0 0.10810811 -0.10810811 0.50000000 1.0 0.12162162 -0.12162162 0.50000000 1.0 0.13513514 -0.13513514 0.50000000 1.0 0.14864865 -0.14864865 0.50000000 1.0 0.16216216 -0.16216216 0.50000000 1.0 0.17567568 -0.17567568 0.50000000 1.0 0.18918919 -0.18918919 0.50000000 1.0 0.20270270 -0.20270270 0.50000000 1.0 0.21621622 -0.21621622 0.50000000 1.0 0.22972973 -0.22972973 0.50000000 1.0 0.24324324 -0.24324324 0.50000000 1.0 0.25675676 -0.25675676 0.50000000 1.0 0.27027027 -0.27027027 0.50000000 1.0 0.28378378 -0.28378378 0.50000000 1.0 0.29729730 -0.29729730 0.50000000 1.0 0.31081081 -0.31081081 0.50000000 1.0 0.32432432 -0.32432432 0.50000000 1.0 0.33783784 -0.33783784 0.50000000 1.0 0.35135135 -0.35135135 0.50000000 1.0 0.36486486 -0.36486486 0.50000000 1.0 0.37837838 -0.37837838 0.50000000 1.0 0.39189189 -0.39189189 0.50000000 1.0 0.40540541 -0.40540541 0.50000000 1.0 0.41891892 -0.41891892 0.50000000 1.0 0.43243243 -0.43243243 0.50000000 1.0 0.44594595 -0.44594595 0.50000000 1.0 0.45945946 -0.45945946 0.50000000 1.0 0.47297297 -0.47297297 0.50000000 1.0 0.48648649 -0.48648649 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50895652 -0.49104348 0.50266027 1.0 0.51791304 -0.48208696 0.50532055 1.0 0.52686956 -0.47313044 0.50798082 1.0 0.66987018 -0.33012982 0.40194454 1.0 0.66763579 -0.33236421 0.38797635 1.0 0.66540141 -0.33459859 0.37400817 1.0 0.66316702 -0.33683298 0.36003999 1.0 0.66093264 -0.33906736 0.34607181 1.0 0.65869825 -0.34130175 0.33210362 1.0 0.65646387 -0.34353613 0.31813544 1.0 0.65422948 -0.34577052 0.30416726 1.0 0.65199510 -0.34800490 0.29019907 1.0 0.64976071 -0.35023929 0.27623089 1.0 0.64752633 -0.35247367 0.26226271 1.0 0.64529194 -0.35470806 0.24829452 1.0 0.64305756 -0.35694244 0.23432634 1.0 0.64082318 -0.35917682 0.22035816 1.0 0.63858879 -0.36141121 0.20638997 1.0 0.63635441 -0.36364559 0.19242179 1.0 0.63412002 -0.36587998 0.17845361 1.0 0.63188564 -0.36811436 0.16448543 1.0 0.62965125 -0.37034875 0.15051724 1.0 0.62741687 -0.37258313 0.13654906 1.0 0.62518248 -0.37481752 0.12258088 1.0 0.62294810 -0.37705190 0.10861269 1.0 0.62071371 -0.37928629 0.09464451 1.0 0.61847933 -0.38152067 0.08067633 1.0 0.61624495 -0.38375505 0.06670814 1.0 0.61401056 -0.38598944 0.05273996 1.0 0.61177618 -0.38822382 0.03877178 1.0 0.60954179 -0.39045821 0.02480359 1.0 0.60730741 -0.39269259 0.01083541 1.0 0.60507302 -0.39492698 -0.00313277 1.0 0.60283864 -0.39716136 -0.01710095 1.0 0.60060425 -0.39939575 -0.03106914 1.0 0.59836987 -0.40163013 -0.04503732 1.0 0.59836987 -0.40163013 -0.04503732 1.0 0.58942715 -0.41057285 -0.04094302 1.0 0.58048444 -0.41951556 -0.03684872 1.0 0.57154172 -0.42845828 -0.03275441 1.0 0.56259901 -0.43740099 -0.02866011 1.0 0.55365629 -0.44634371 -0.02456581 1.0 0.54471358 -0.45528642 -0.02047151 1.0 0.53577086 -0.46422914 -0.01637721 1.0 0.52682815 -0.47317185 -0.01228291 1.0 0.51788543 -0.48211457 -0.00818860 1.0 0.50894272 -0.49105728 -0.00409430 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48648649 -0.48648649 0.00000000 1.0 0.47297297 -0.47297297 0.00000000 1.0 0.45945946 -0.45945946 0.00000000 1.0 0.44594595 -0.44594595 0.00000000 1.0 0.43243243 -0.43243243 0.00000000 1.0 0.41891892 -0.41891892 0.00000000 1.0 0.40540541 -0.40540541 0.00000000 1.0 0.39189189 -0.39189189 0.00000000 1.0 0.37837838 -0.37837838 0.00000000 1.0 0.36486486 -0.36486486 0.00000000 1.0 0.35135135 -0.35135135 0.00000000 1.0 0.33783784 -0.33783784 0.00000000 1.0 0.32432432 -0.32432432 0.00000000 1.0 0.31081081 -0.31081081 0.00000000 1.0 0.29729730 -0.29729730 0.00000000 1.0 0.28378378 -0.28378378 0.00000000 1.0 0.27027027 -0.27027027 0.00000000 1.0 0.25675676 -0.25675676 0.00000000 1.0 0.24324324 -0.24324324 0.00000000 1.0 0.22972973 -0.22972973 0.00000000 1.0 0.21621622 -0.21621622 0.00000000 1.0 0.20270270 -0.20270270 0.00000000 1.0 0.18918919 -0.18918919 0.00000000 1.0 0.17567568 -0.17567568 0.00000000 1.0 0.16216216 -0.16216216 0.00000000 1.0 0.14864865 -0.14864865 0.00000000 1.0 0.13513514 -0.13513514 0.00000000 1.0 0.12162162 -0.12162162 0.00000000 1.0 0.10810811 -0.10810811 0.00000000 1.0 0.09459459 -0.09459459 0.00000000 1.0 0.08108108 -0.08108108 0.00000000 1.0 0.06756757 -0.06756757 0.00000000 1.0 0.05405405 -0.05405405 0.00000000 1.0 0.04054054 -0.04054054 0.00000000 1.0 0.02702703 -0.02702703 0.00000000 1.0 0.01351351 -0.01351351 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.14516129 -0.00000000 0.00000000 1.0 0.16129032 0.00000000 0.00000000 1.0 0.17741935 0.00000000 0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 0.00000000 0.00000000 1.0 0.24193548 0.00000000 0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.29032258 -0.00000000 0.00000000 1.0 0.30645161 0.00000000 0.00000000 1.0 0.32258065 0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.40322581 0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.48837209 1.0 0.47674419 0.00000000 0.47674419 1.0 0.46511628 0.00000000 0.46511628 1.0 0.45348837 0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 0.00000000 0.43023256 1.0 0.41860465 0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 0.00000000 0.39534884 1.0 0.38372093 0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 0.00000000 0.36046512 1.0 0.34883721 0.00000000 0.34883721 1.0 0.33720930 0.00000000 0.33720930 1.0 0.32558140 0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 0.00000000 0.30232558 1.0 0.29069767 0.00000000 0.29069767 1.0 0.27906977 0.00000000 0.27906977 1.0 0.26744186 -0.00000000 0.26744186 1.0 0.25581395 -0.00000000 0.25581395 1.0 0.24418605 0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 0.00000000 0.22093023 1.0 0.20930233 0.00000000 0.20930233 1.0 0.19767442 0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 0.00000000 0.17441860 1.0 0.16279070 0.00000000 0.16279070 1.0 0.15116279 0.00000000 0.15116279 1.0 0.13953488 0.00000000 0.13953488 1.0 0.12790698 -0.00000000 0.12790698 1.0 0.11627907 0.00000000 0.11627907 1.0 0.10465116 0.00000000 0.10465116 1.0 0.09302326 0.00000000 0.09302326 1.0 0.08139535 0.00000000 0.08139535 1.0 0.06976744 -0.00000000 0.06976744 1.0 0.05813953 0.00000000 0.05813953 1.0 0.04651163 0.00000000 0.04651163 1.0 0.03488372 -0.00000000 0.03488372 1.0 0.02325581 0.00000000 0.02325581 1.0 0.01162791 -0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0