! Pwscf input file created with pymatgen.py ! Compound: NiP2 &control calculation = 'bands' prefix = 'NiP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0204444142409574 celldm(2) = 1.0000000000000000 celldm(3) = 1.3268710052911075 celldm(4) = 0.3699658624690148 celldm(5) = 0.3699658624690148 celldm(6) = 0.1248745163032247 nat = 6 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 236.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.00883737 0.00883737 0.00011203 1.0 0.01767475 0.01767475 0.00022406 1.0 0.02651212 0.02651212 0.00033609 1.0 0.03534950 0.03534950 0.00044811 1.0 0.04418687 0.04418687 0.00056014 1.0 0.05302425 0.05302425 0.00067217 1.0 0.06186162 0.06186162 0.00078420 1.0 0.07069899 0.07069899 0.00089623 1.0 0.07953637 0.07953637 0.00100826 1.0 0.08837374 0.08837374 0.00112029 1.0 0.09721112 0.09721112 0.00123232 1.0 0.10604849 0.10604849 0.00134434 1.0 0.11488587 0.11488587 0.00145637 1.0 0.12372324 0.12372324 0.00156840 1.0 0.13256061 0.13256061 0.00168043 1.0 0.14139799 0.14139799 0.00179246 1.0 0.15023536 0.15023536 0.00190449 1.0 0.15907274 0.15907274 0.00201652 1.0 0.16791011 0.16791011 0.00212855 1.0 0.17674748 0.17674748 0.00224057 1.0 0.18558486 0.18558486 0.00235260 1.0 0.19442223 0.19442223 0.00246463 1.0 0.20325961 0.20325961 0.00257666 1.0 0.21209698 0.21209698 0.00268869 1.0 0.22093436 0.22093436 0.00280072 1.0 0.22977173 0.22977173 0.00291275 1.0 0.23860910 0.23860910 0.00302478 1.0 0.24744648 0.24744648 0.00313680 1.0 0.25628385 0.25628385 0.00324883 1.0 0.26512123 0.26512123 0.00336086 1.0 0.27395860 0.27395860 0.00347289 1.0 0.28279598 0.28279598 0.00358492 1.0 0.29163335 0.29163335 0.00369695 1.0 0.30047072 0.30047072 0.00380898 1.0 0.30930810 0.30930810 0.00392101 1.0 0.31814547 0.31814547 0.00403303 1.0 0.32698285 0.32698285 0.00414506 1.0 0.33582022 0.33582022 0.00425709 1.0 0.34465760 0.34465760 0.00436912 1.0 0.35349497 0.35349497 0.00448115 1.0 0.36233234 0.36233234 0.00459318 1.0 0.37116972 0.37116972 0.00470521 1.0 0.38000709 0.38000709 0.00481724 1.0 0.38884447 0.38884447 0.00492926 1.0 0.39768184 0.39768184 0.00504129 1.0 0.40651921 0.40651921 0.00515332 1.0 0.41535659 0.41535659 0.00526535 1.0 0.42419396 0.42419396 0.00537738 1.0 0.43303134 0.43303134 0.00548941 1.0 0.44186871 0.44186871 0.00560144 1.0 0.45070609 0.45070609 0.00571347 1.0 0.45954346 0.45954346 0.00582549 1.0 0.46838083 0.46838083 0.00593752 1.0 0.47721821 0.47721821 0.00604955 1.0 0.48605558 0.48605558 0.00616158 1.0 0.49489296 0.49489296 0.00627361 1.0 0.49489296 0.49489296 0.00627361 1.0 0.49945809 0.49945809 0.02264633 1.0 0.50402323 0.50402323 0.03901904 1.0 0.50858836 0.50858836 0.05539176 1.0 0.51315350 0.51315350 0.07176447 1.0 0.51771863 0.51771863 0.08813719 1.0 0.52228377 0.52228377 0.10450990 1.0 0.52228377 0.52228377 0.10450990 1.0 0.52145845 0.52145845 0.11915769 1.0 0.52063312 0.52063312 0.13380547 1.0 0.51980780 0.51980780 0.14845325 1.0 0.51898247 0.51898247 0.16310103 1.0 0.51815715 0.51815715 0.17774881 1.0 0.51733182 0.51733182 0.19239659 1.0 0.51650650 0.51650650 0.20704437 1.0 0.51568117 0.51568117 0.22169215 1.0 0.51485585 0.51485585 0.23633994 1.0 0.51403052 0.51403052 0.25098772 1.0 0.51320520 0.51320520 0.26563550 1.0 0.51237987 0.51237987 0.28028328 1.0 0.51155455 0.51155455 0.29493106 1.0 0.51072922 0.51072922 0.30957884 1.0 0.50990390 0.50990390 0.32422662 1.0 0.50907857 0.50907857 0.33887441 1.0 0.50825325 0.50825325 0.35352219 1.0 0.50742792 0.50742792 0.36816997 1.0 0.50660260 0.50660260 0.38281775 1.0 0.50577727 0.50577727 0.39746553 1.0 0.50495195 0.50495195 0.41211331 1.0 0.50412662 0.50412662 0.42676109 1.0 0.50330130 0.50330130 0.44140887 1.0 0.50247597 0.50247597 0.45605666 1.0 0.50165065 0.50165065 0.47070444 1.0 0.50082532 0.50082532 0.48535222 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50851841 0.49148159 0.50000000 1.0 0.51703681 0.48296319 0.50000000 1.0 0.52555522 0.47444478 0.50000000 1.0 0.53407363 0.46592637 0.50000000 1.0 0.54259203 0.45740797 0.50000000 1.0 0.55111044 0.44888956 0.50000000 1.0 0.55962885 0.44037115 0.50000000 1.0 0.56814725 0.43185275 0.50000000 1.0 0.57666566 0.42333434 0.50000000 1.0 0.58518407 0.41481593 0.50000000 1.0 0.59370247 0.40629753 0.50000000 1.0 0.60222088 0.39777912 0.50000000 1.0 0.61073929 0.38926071 0.50000000 1.0 0.61925769 0.38074231 0.50000000 1.0 0.62777610 0.37222390 0.50000000 1.0 0.63629451 0.36370549 0.50000000 1.0 0.36370549 -0.36370549 0.50000000 1.0 0.35483463 -0.35483463 0.50000000 1.0 0.34596376 -0.34596376 0.50000000 1.0 0.33709290 -0.33709290 0.50000000 1.0 0.32822203 -0.32822203 0.50000000 1.0 0.31935116 -0.31935116 0.50000000 1.0 0.31048030 -0.31048030 0.50000000 1.0 0.30160943 -0.30160943 0.50000000 1.0 0.29273857 -0.29273857 0.50000000 1.0 0.28386770 -0.28386770 0.50000000 1.0 0.27499684 -0.27499684 0.50000000 1.0 0.26612597 -0.26612597 0.50000000 1.0 0.25725510 -0.25725510 0.50000000 1.0 0.24838424 -0.24838424 0.50000000 1.0 0.23951337 -0.23951337 0.50000000 1.0 0.23064251 -0.23064251 0.50000000 1.0 0.22177164 -0.22177164 0.50000000 1.0 0.21290078 -0.21290078 0.50000000 1.0 0.20402991 -0.20402991 0.50000000 1.0 0.19515904 -0.19515904 0.50000000 1.0 0.18628818 -0.18628818 0.50000000 1.0 0.17741731 -0.17741731 0.50000000 1.0 0.16854645 -0.16854645 0.50000000 1.0 0.15967558 -0.15967558 0.50000000 1.0 0.15080472 -0.15080472 0.50000000 1.0 0.14193385 -0.14193385 0.50000000 1.0 0.13306299 -0.13306299 0.50000000 1.0 0.12419212 -0.12419212 0.50000000 1.0 0.11532125 -0.11532125 0.50000000 1.0 0.10645039 -0.10645039 0.50000000 1.0 0.09757952 -0.09757952 0.50000000 1.0 0.08870866 -0.08870866 0.50000000 1.0 0.07983779 -0.07983779 0.50000000 1.0 0.07096693 -0.07096693 0.50000000 1.0 0.06209606 -0.06209606 0.50000000 1.0 0.05322519 -0.05322519 0.50000000 1.0 0.04435433 -0.04435433 0.50000000 1.0 0.03548346 -0.03548346 0.50000000 1.0 0.02661260 -0.02661260 0.50000000 1.0 0.01774173 -0.01774173 0.50000000 1.0 0.00887087 -0.00887087 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00994685 0.00994685 0.50868165 1.0 0.01989371 0.01989371 0.51736329 1.0 0.02984056 0.02984056 0.52604494 1.0 0.03978742 0.03978742 0.53472658 1.0 0.04973427 0.04973427 0.54340823 1.0 0.05968112 0.05968112 0.55208987 1.0 0.06962798 0.06962798 0.56077152 1.0 0.07957483 0.07957483 0.56945316 1.0 0.08952169 0.08952169 0.57813481 1.0 0.09946854 0.09946854 0.58681645 1.0 0.10941540 0.10941540 0.59549810 1.0 0.11936225 0.11936225 0.60417974 1.0 0.12930910 0.12930910 0.61286139 1.0 0.13925596 0.13925596 0.62154303 1.0 0.14920281 0.14920281 0.63022468 1.0 0.15914967 0.15914967 0.63890632 1.0 0.16909652 0.16909652 0.64758797 1.0 0.17904337 0.17904337 0.65626961 1.0 0.18899023 0.18899023 0.66495126 1.0 0.19893708 0.19893708 0.67363290 1.0 0.20888394 0.20888394 0.68231455 1.0 0.21883079 0.21883079 0.69099619 1.0 0.22877765 0.22877765 0.69967784 1.0 0.23872450 0.23872450 0.70835948 1.0 0.24867135 0.24867135 0.71704113 1.0 0.25861821 0.25861821 0.72572277 1.0 0.26856506 0.26856506 0.73440442 1.0 0.27851192 0.27851192 0.74308606 1.0 0.28845877 0.28845877 0.75176771 1.0 0.29840562 0.29840562 0.76044935 1.0 0.30835248 0.30835248 0.76913100 1.0 0.31829933 0.31829933 0.77781264 1.0 0.32824619 0.32824619 0.78649429 1.0 0.33819304 0.33819304 0.79517593 1.0 0.34813989 0.34813989 0.80385758 1.0 0.35808675 0.35808675 0.81253922 1.0 0.36803360 0.36803360 0.82122087 1.0 0.37798046 0.37798046 0.82990251 1.0 0.38792731 0.38792731 0.83858416 1.0 0.39787417 0.39787417 0.84726580 1.0 0.40782102 0.40782102 0.85594745 1.0 0.41776787 0.41776787 0.86462909 1.0 0.42771473 0.42771473 0.87331074 1.0 0.43766158 0.43766158 0.88199238 1.0 0.44760844 0.44760844 0.89067403 1.0 0.45755529 0.45755529 0.89935567 1.0 0.46750214 0.46750214 0.90803732 1.0 0.46750214 0.46750214 0.90803732 1.0 0.47260919 0.47260919 0.90176371 1.0 0.47771623 0.47771623 0.89549010 1.0 0.53249786 -0.46750214 0.09196268 1.0 0.52793272 -0.47206728 0.07558997 1.0 0.52336758 -0.47663242 0.05921725 1.0 0.51880245 -0.48119755 0.04284454 1.0 0.51423731 -0.48576269 0.02647182 1.0 0.50967218 -0.49032782 0.01009911 1.0 0.50510704 -0.49489296 -0.00627361 1.0 0.50510704 -0.49489296 -0.00627361 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.49107143 -0.49107143 0.00000000 1.0 0.48214286 -0.48214286 0.00000000 1.0 0.47321429 -0.47321429 0.00000000 1.0 0.46428571 -0.46428571 0.00000000 1.0 0.45535714 -0.45535714 0.00000000 1.0 0.44642857 -0.44642857 0.00000000 1.0 0.43750000 -0.43750000 0.00000000 1.0 0.42857143 -0.42857143 0.00000000 1.0 0.41964286 -0.41964286 0.00000000 1.0 0.41071429 -0.41071429 0.00000000 1.0 0.40178571 -0.40178571 0.00000000 1.0 0.39285714 -0.39285714 0.00000000 1.0 0.38392857 -0.38392857 0.00000000 1.0 0.37500000 -0.37500000 0.00000000 1.0 0.36607143 -0.36607143 0.00000000 1.0 0.35714286 -0.35714286 0.00000000 1.0 0.34821429 -0.34821429 0.00000000 1.0 0.33928571 -0.33928571 0.00000000 1.0 0.33035714 -0.33035714 0.00000000 1.0 0.32142857 -0.32142857 0.00000000 1.0 0.31250000 -0.31250000 0.00000000 1.0 0.30357143 -0.30357143 0.00000000 1.0 0.29464286 -0.29464286 0.00000000 1.0 0.28571429 -0.28571429 0.00000000 1.0 0.27678571 -0.27678571 0.00000000 1.0 0.26785714 -0.26785714 0.00000000 1.0 0.25892857 -0.25892857 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.24107143 -0.24107143 0.00000000 1.0 0.23214286 -0.23214286 0.00000000 1.0 0.22321429 -0.22321429 0.00000000 1.0 0.21428571 -0.21428571 0.00000000 1.0 0.20535714 -0.20535714 0.00000000 1.0 0.19642857 -0.19642857 0.00000000 1.0 0.18750000 -0.18750000 0.00000000 1.0 0.17857143 -0.17857143 0.00000000 1.0 0.16964286 -0.16964286 0.00000000 1.0 0.16071429 -0.16071429 0.00000000 1.0 0.15178571 -0.15178571 0.00000000 1.0 0.14285714 -0.14285714 0.00000000 1.0 0.13392857 -0.13392857 0.00000000 1.0 0.12500000 -0.12500000 0.00000000 1.0 0.11607143 -0.11607143 0.00000000 1.0 0.10714286 -0.10714286 0.00000000 1.0 0.09821429 -0.09821429 0.00000000 1.0 0.08928571 -0.08928571 0.00000000 1.0 0.08035714 -0.08035714 0.00000000 1.0 0.07142857 -0.07142857 0.00000000 1.0 0.06250000 -0.06250000 0.00000000 1.0 0.05357143 -0.05357143 0.00000000 1.0 0.04464286 -0.04464286 0.00000000 1.0 0.03571429 -0.03571429 0.00000000 1.0 0.02678571 -0.02678571 0.00000000 1.0 0.01785714 -0.01785714 0.00000000 1.0 0.00892857 -0.00892857 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11250000 -0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21250000 0.00000000 0.00000000 1.0 0.22500000 -0.00000000 -0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41250000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 -0.00000000 -0.00000000 1.0 0.46250000 -0.00000000 0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48809524 0.00000000 0.48809524 1.0 0.47619048 0.00000000 0.47619048 1.0 0.46428571 0.00000000 0.46428571 1.0 0.45238095 0.00000000 0.45238095 1.0 0.44047619 0.00000000 0.44047619 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40476190 0.00000000 0.40476190 1.0 0.39285714 0.00000000 0.39285714 1.0 0.38095238 0.00000000 0.38095238 1.0 0.36904762 0.00000000 0.36904762 1.0 0.35714286 0.00000000 0.35714286 1.0 0.34523810 0.00000000 0.34523810 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30952381 0.00000000 0.30952381 1.0 0.29761905 0.00000000 0.29761905 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27380952 0.00000000 0.27380952 1.0 0.26190476 0.00000000 0.26190476 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23809524 0.00000000 0.23809524 1.0 0.22619048 0.00000000 0.22619048 1.0 0.21428571 0.00000000 0.21428571 1.0 0.20238095 0.00000000 0.20238095 1.0 0.19047619 0.00000000 0.19047619 1.0 0.17857143 -0.00000000 0.17857143 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15476190 0.00000000 0.15476190 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.13095238 -0.00000000 0.13095238 1.0 0.11904762 0.00000000 0.11904762 1.0 0.10714286 0.00000000 0.10714286 1.0 0.09523810 0.00000000 0.09523810 1.0 0.08333333 0.00000000 0.08333333 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05952381 0.00000000 0.05952381 1.0 0.04761905 0.00000000 0.04761905 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.02380952 0.00000000 0.02380952 1.0 0.01190476 -0.00000000 0.01190476 1.0 0.00000000 0.00000000 0.00000000 1.0