Program PWSCF v.5.3.0 (svn rev. 11974) starts on 14Apr2016 at 9:30:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 128 processors R & G space division: proc/nbgrp/npool/nimage = 128 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Er.GGA-PBE-paw-v1.0.UPF: wavefunction(s) Xn Xn Xn Xn Xn Xn Xn renormalized file Al.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file O.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 8* 8 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 105 30 13415 13415 2114 Max 106 106 31 13420 13420 2129 Sum 13471 13471 3931 1717337 1717337 271525 Generating pointlists ... new r_m : 0.0890 (alat units) 1.6263 (a.u.) for type 1 new r_m : 0.0780 (alat units) 1.4259 (a.u.) for type 2 new r_m : 0.0780 (alat units) 1.4259 (a.u.) for type 3 bravais-lattice index = 4 lattice parameter (alat) = 18.2710 a.u. unit-cell volume = 7187.5454 (a.u.)^3 number of atoms/cell = 120 number of atomic types = 3 number of electrons = 595.00 number of Kohn-Sham states= 600 kinetic-energy cutoff = 165.0000 Ry charge density cutoff = 585.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 18.271006 celldm(2)= 1.000017 celldm(3)= 1.360701 celldm(4)= 0.815630 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.360701 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.734916 ) PseudoPot. # 1 for Er read from file: /usr/people/jmelward/projects/magnetics_dsi/SUSCEPTIBILITY_VLAB/Er.GGA-PBE-paw-v1.0.UPF MD5 check sum: b08ffd41d90ff95dc07468a56b1546b7 Pseudo is Projector augmented-wave + core cor, Zval = 22.0 Generated using ATOMPAW code Shape of augmentation charge: BESSEL Using radial grid of 1114 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /usr/people/jmelward/projects/magnetics_dsi/SUSCEPTIBILITY_VLAB/Al.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: 6be0de4eb8b119eb4942aeeef18f5a8d Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 Shape of augmentation charge: PSQ Using radial grid of 1135 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /usr/people/jmelward/projects/magnetics_dsi/SUSCEPTIBILITY_VLAB/O.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: f26168a50a0b2faa837542bbbd50ab07 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 Shape of augmentation charge: PSQ Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Er 22.00 167.26000 Er( 1.00) Al 3.00 26.98200 Al( 1.00) O 6.00 15.99900 O( 1.00) Starting magnetic structure atomic species magnetization Er 1.000 Al 0.010 O 0.010 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( -0.5021967 0.8619968 0.8741049 ) 2 Al tau( 2) = ( -0.2492052 0.4300170 0.8740771 ) 3 Al tau( 3) = ( -0.0015248 0.8650785 0.8740596 ) 4 Al tau( 4) = ( 0.2491733 0.4303368 0.8720415 ) 5 Al tau( 5) = ( 0.2491626 0.1413314 1.3244713 ) 6 Al tau( 6) = ( -0.0011427 0.5741688 1.3244971 ) 7 Al tau( 7) = ( 0.7491523 0.1413150 1.3237468 ) 8 Al tau( 8) = ( 0.4989568 0.5745028 1.3244035 ) 9 Al tau( 9) = ( -0.0060700 0.2806533 0.4144940 ) 10 Al tau( 10) = ( -0.2510372 0.7189580 0.4175407 ) 11 Al tau( 11) = ( 0.5064240 0.2841278 0.4142862 ) 12 Al tau( 12) = ( 0.2471983 0.7261183 0.4142957 ) 13 Al tau( 13) = ( -0.0008081 0.2860640 0.0146995 ) 14 Al tau( 14) = ( -0.2510410 0.7187295 0.0149642 ) 15 Al tau( 15) = ( 0.4987593 0.2856299 0.0146265 ) 16 Al tau( 16) = ( 0.2494054 0.7183866 0.0146694 ) 17 Al tau( 17) = ( -0.0011762 0.2855689 1.0985465 ) 18 Al tau( 18) = ( -0.2510682 0.7188171 1.0997642 ) 19 Al tau( 19) = ( 0.4994251 0.2857497 1.0984848 ) 20 Al tau( 20) = ( 0.2490012 0.7190967 1.0985129 ) 21 Al tau( 21) = ( 0.2493990 0.1342988 0.6480962 ) 22 Al tau( 22) = ( -0.0075309 0.5781288 0.6481552 ) 23 Al tau( 23) = ( 0.7493186 0.1416936 0.6438709 ) 24 Al tau( 24) = ( 0.5056157 0.5787942 0.6481392 ) 25 Al tau( 25) = ( 0.4997419 0.8636758 0.1892287 ) 26 Al tau( 26) = ( 0.7486113 0.4302826 0.1892334 ) 27 Al tau( 27) = ( -0.0007656 0.8624689 0.1893086 ) 28 Al tau( 28) = ( 0.2492142 0.4301051 0.1898294 ) 29 Al tau( 29) = ( 0.2504874 0.1406643 0.2396709 ) 30 Al tau( 30) = ( -0.0023662 0.5736815 0.2396946 ) 31 Al tau( 31) = ( 0.7492993 0.1414832 0.2389038 ) 32 Al tau( 32) = ( 0.4992961 0.5761099 0.2395049 ) 33 Al tau( 33) = ( 0.9990562 -0.0041452 0.4684398 ) 34 Al tau( 34) = ( 0.7508018 0.4307735 0.4684633 ) 35 Al tau( 35) = ( 0.4981406 -0.0016891 0.4685253 ) 36 Er tau( 36) = ( 0.2494525 0.4304450 0.4919150 ) 37 Al tau( 37) = ( -0.0027355 0.2808361 0.6971116 ) 38 Al tau( 38) = ( -0.2509383 0.7191024 0.6960539 ) 39 Al tau( 39) = ( 0.5046974 0.2870822 0.6971011 ) 40 Al tau( 40) = ( 0.2455721 0.7232795 0.6971426 ) 41 Al tau( 41) = ( 0.2469116 0.1411154 0.9246300 ) 42 Al tau( 42) = ( -0.0001568 0.5766904 0.9246291 ) 43 Al tau( 43) = ( 0.7493153 0.1415563 0.9236452 ) 44 Al tau( 44) = ( 0.5006852 0.5728793 0.9245944 ) 45 Al tau( 45) = ( 0.4993808 0.8630661 1.1507392 ) 46 Al tau( 46) = ( 0.7491593 0.4302995 1.1507048 ) 47 Al tau( 47) = ( -0.0011963 0.8629430 1.1507951 ) 48 Al tau( 48) = ( 0.2490375 0.4300486 1.1499970 ) 49 O tau( 49) = ( 0.0756951 0.1278607 0.3276693 ) 50 O tau( 50) = ( -0.1744621 0.5629901 0.3296001 ) 51 O tau( 51) = ( 0.5769109 0.1282631 0.3272519 ) 52 O tau( 52) = ( 0.3247115 0.5721541 0.3198748 ) 53 O tau( 53) = ( -0.0749037 0.4182386 0.5557277 ) 54 O tau( 54) = ( -0.3292263 0.8478240 0.5582177 ) 55 O tau( 55) = ( 0.4531449 0.4185268 0.5621036 ) 56 O tau( 56) = ( 0.1715717 0.8588441 0.5550018 ) 57 O tau( 57) = ( 0.3252303 0.2760118 0.7795447 ) 58 O tau( 58) = ( 0.0735330 0.7094863 0.7894269 ) 59 O tau( 59) = ( 0.8262160 0.2737365 0.7848901 ) 60 O tau( 60) = ( 0.5761821 0.7069108 0.7848367 ) 61 O tau( 61) = ( 0.0952249 0.1386957 0.7894081 ) 62 O tau( 62) = ( -0.1538185 0.5751900 0.7849569 ) 63 O tau( 63) = ( 0.5965277 0.1421878 0.7849452 ) 64 O tau( 64) = ( 0.3449580 0.5734434 0.7796720 ) 65 O tau( 65) = ( 0.1734366 0.2732068 0.1005321 ) 66 O tau( 66) = ( -0.0778157 0.7066740 0.1019764 ) 67 O tau( 67) = ( 0.6724263 0.2736723 0.1012110 ) 68 O tau( 68) = ( 0.4242791 0.7086994 0.0993379 ) 69 O tau( 69) = ( -0.3484866 0.8622776 1.0123182 ) 70 O tau( 70) = ( -0.0968257 0.4305882 1.0099470 ) 71 O tau( 71) = ( 0.1516901 0.8641135 1.0117461 ) 72 O tau( 72) = ( 0.4018002 0.4298734 1.0101429 ) 73 O tau( 73) = ( -0.1542313 0.8632150 0.3295880 ) 74 O tau( 74) = ( 0.0883513 0.4245293 0.3203858 ) 75 O tau( 75) = ( 0.3468219 0.8650234 0.3272195 ) 76 O tau( 76) = ( 0.5977457 0.4312676 0.3275772 ) 77 O tau( 77) = ( 0.3252244 0.0090355 0.7848533 ) 78 O tau( 78) = ( 0.0773733 0.4417243 0.7797219 ) 79 O tau( 79) = ( 0.8253076 0.0090924 0.7849048 ) 80 O tau( 80) = ( 0.5788291 0.4429151 0.7892994 ) 81 O tau( 81) = ( -0.1539065 0.2856556 1.2365638 ) 82 O tau( 82) = ( -0.4040205 0.7185169 1.2372009 ) 83 O tau( 83) = ( 0.3462240 0.2856452 1.2363536 ) 84 O tau( 84) = ( 0.0960456 0.7185661 1.2368758 ) 85 O tau( 85) = ( 0.1366649 0.2598014 0.5620528 ) 86 O tau( 86) = ( -0.1003629 0.7224373 0.5582337 ) 87 O tau( 87) = ( 0.6591049 0.2833523 0.5549876 ) 88 O tau( 88) = ( 0.4006260 0.7168595 0.5555962 ) 89 O tau( 89) = ( 0.9223430 0.1288802 1.0116597 ) 90 O tau( 90) = ( 0.6738192 0.5628324 1.0121933 ) 91 O tau( 91) = ( 0.4217368 0.1304638 1.0098597 ) 92 O tau( 92) = ( 0.1730921 0.5625285 1.0101822 ) 93 O tau( 93) = ( 0.1729733 0.0086420 0.1019189 ) 94 O tau( 94) = ( -0.0797450 0.4423446 0.0994831 ) 95 O tau( 95) = ( 0.6731161 0.0086477 0.1012143 ) 96 O tau( 96) = ( 0.4228949 0.4429759 0.1003362 ) 97 O tau( 97) = ( 0.1724950 0.2981861 1.0102022 ) 98 O tau( 98) = ( -0.0781117 0.7315727 1.0123163 ) 99 O tau( 99) = ( 0.6736905 0.2976560 1.0116957 ) 100 O tau( 100) = ( 0.4224552 0.7295539 1.0098841 ) 101 O tau( 101) = ( 0.4028758 0.1391633 0.0994438 ) 102 O tau( 102) = ( 0.1510642 0.5739829 0.1004754 ) 103 O tau( 103) = ( 0.9023074 0.1417541 0.1011714 ) 104 O tau( 104) = ( 0.6522515 0.5748242 0.1018315 ) 105 O tau( 105) = ( 0.8240248 0.2973786 0.3272183 ) 106 O tau( 106) = ( 0.5759514 0.7305730 0.3294846 ) 107 O tau( 107) = ( 0.3345217 0.2940439 0.3200979 ) 108 O tau( 108) = ( 0.0739880 0.7314681 0.3276843 ) 109 O tau( 109) = ( -0.0833423 0.1488256 0.5550147 ) 110 O tau( 110) = ( -0.3233884 0.5869437 0.5582385 ) 111 O tau( 111) = ( 0.4216143 0.1560181 0.5555959 ) 112 O tau( 112) = ( 0.1574911 0.6127194 0.5623288 ) 113 O tau( 113) = ( 0.0755258 0.1532935 1.2368874 ) 114 O tau( 114) = ( -0.1745526 0.5864511 1.2372213 ) 115 O tau( 115) = ( 0.5754956 0.1533912 1.2365036 ) 116 O tau( 116) = ( 0.3254646 0.5864192 1.2363659 ) 117 O tau( 117) = ( 0.0753253 0.4180235 1.2363983 ) 118 O tau( 118) = ( -0.1748650 0.8511773 1.2372162 ) 119 O tau( 119) = ( 0.5754699 0.4182147 1.2367799 ) 120 O tau( 120) = ( 0.3254193 0.8510622 1.2365034 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Al tau( 1) = ( -0.0045226 0.9953482 0.6423933 ) 2 Al tau( 2) = ( -0.0009347 0.4965408 0.6423728 ) 3 Al tau( 3) = ( 0.4979285 0.9989066 0.6423600 ) 4 Al tau( 4) = ( 0.4976284 0.4969101 0.6408769 ) 5 Al tau( 5) = ( 0.3307603 0.1631954 0.9733745 ) 6 Al tau( 6) = ( 0.3303538 0.6629930 0.9733935 ) 7 Al tau( 7) = ( 0.8307406 0.1631765 0.9728421 ) 8 Al tau( 8) = ( 0.8306462 0.6633787 0.9733247 ) 9 Al tau( 9) = ( 0.1559652 0.3240705 0.3046181 ) 10 Al tau( 10) = ( 0.1640534 0.8301812 0.3068571 ) 11 Al tau( 11) = ( 0.6704653 0.3280825 0.3044654 ) 12 Al tau( 12) = ( 0.6664229 0.8384492 0.3044723 ) 13 Al tau( 13) = ( 0.1643510 0.3303183 0.0108029 ) 14 Al tau( 14) = ( 0.1639177 0.8299174 0.0109975 ) 15 Al tau( 15) = ( 0.6636678 0.3298170 0.0107492 ) 16 Al tau( 16) = ( 0.6641660 0.8295213 0.0107808 ) 17 Al tau( 17) = ( 0.1636971 0.3297466 0.8073389 ) 18 Al tau( 18) = ( 0.1639410 0.8300184 0.8082338 ) 19 Al tau( 19) = ( 0.6644028 0.3299554 0.8072935 ) 20 Al tau( 20) = ( 0.6641719 0.8303414 0.8073142 ) 21 Al tau( 21) = ( 0.3269364 0.1550749 0.4762960 ) 22 Al tau( 22) = ( 0.3262519 0.6675656 0.4763393 ) 23 Al tau( 23) = ( 0.8311254 0.1636137 0.4731907 ) 24 Al tau( 24) = ( 0.8397827 0.6683340 0.4763276 ) 25 Al tau( 25) = ( 0.9983853 0.9972869 0.1390671 ) 26 Al tau( 26) = ( 0.9970350 0.4968476 0.1390706 ) 27 Al tau( 27) = ( 0.4971810 0.9958933 0.1391258 ) 28 Al tau( 28) = ( 0.4975355 0.4966426 0.1395086 ) 29 Al tau( 29) = ( 0.3317000 0.1624251 0.1761379 ) 30 Al tau( 30) = ( 0.3288489 0.6624303 0.1761553 ) 31 Al tau( 31) = ( 0.8309847 0.1633707 0.1755741 ) 32 Al tau( 32) = ( 0.8319133 0.6652345 0.1760159 ) 33 Al tau( 33) = ( 0.9966630 -0.0047865 0.3442636 ) 34 Al tau( 34) = ( 0.9995090 0.4974144 0.3442809 ) 35 Al tau( 35) = ( 0.4971653 -0.0019505 0.3443265 ) 36 Er tau( 36) = ( 0.4979700 0.4970351 0.3615160 ) 37 Al tau( 37) = ( 0.1594053 0.3242816 0.5123182 ) 38 Al tau( 38) = ( 0.1642356 0.8303479 0.5115408 ) 39 Al tau( 39) = ( 0.6704444 0.3314940 0.5123104 ) 40 Al tau( 40) = ( 0.6631578 0.8351712 0.5123409 ) 41 Al tau( 41) = ( 0.3283847 0.1629461 0.6795250 ) 42 Al tau( 42) = ( 0.3327956 0.6659047 0.6795243 ) 43 Al tau( 43) = ( 0.8310428 0.1634552 0.6788012 ) 44 Al tau( 44) = ( 0.8314372 0.6615040 0.6794988 ) 45 Al tau( 45) = ( 0.9976722 0.9965829 0.8456961 ) 46 Al tau( 46) = ( 0.9975928 0.4968670 0.8456708 ) 47 Al tau( 47) = ( 0.4970241 0.9964408 0.8457372 ) 48 Al tau( 48) = ( 0.4973261 0.4965773 0.8451506 ) 49 O tau( 49) = ( 0.1495156 0.1476409 0.2408092 ) 50 O tau( 50) = ( 0.1505804 0.6500850 0.2422282 ) 51 O tau( 51) = ( 0.6509637 0.1481055 0.2405025 ) 52 O tau( 52) = ( 0.6550448 0.6606666 0.2350810 ) 53 O tau( 53) = ( 0.1665665 0.4829403 0.4084129 ) 54 O tau( 54) = ( 0.1602651 0.9789828 0.4102429 ) 55 O tau( 55) = ( 0.6947815 0.4832731 0.4130986 ) 56 O tau( 56) = ( 0.6674255 0.9917077 0.4078794 ) 57 O tau( 57) = ( 0.4845858 0.3187110 0.5728995 ) 58 O tau( 58) = ( 0.4831551 0.8192442 0.5801621 ) 59 O tau( 59) = ( 0.9842579 0.3160837 0.5768279 ) 60 O tau( 60) = ( 0.9843172 0.8162703 0.5767887 ) 61 O tau( 61) = ( 0.1753009 0.1601520 0.5801482 ) 62 O tau( 62) = ( 0.1782676 0.6641722 0.5768770 ) 63 O tau( 63) = ( 0.6786199 0.1641843 0.5768684 ) 64 O tau( 64) = ( 0.6760357 0.6621554 0.5729931 ) 65 O tau( 65) = ( 0.3311726 0.3154720 0.0738826 ) 66 O tau( 66) = ( 0.3301827 0.8159968 0.0749440 ) 67 O tau( 67) = ( 0.8304310 0.3160095 0.0743815 ) 68 O tau( 68) = ( 0.8334469 0.8183356 0.0730049 ) 69 O tau( 69) = ( 0.1493496 0.9956724 0.7439683 ) 70 O tau( 70) = ( 0.1517745 0.4972004 0.7422257 ) 71 O tau( 71) = ( 0.6505863 0.9977924 0.7435479 ) 72 O tau( 72) = ( 0.6499877 0.4963750 0.7423697 ) 73 O tau( 73) = ( 0.3441461 0.9967548 0.2422194 ) 74 O tau( 74) = ( 0.3334534 0.4902042 0.2354565 ) 75 O tau( 75) = ( 0.8462434 0.9988430 0.2404787 ) 76 O tau( 76) = ( 0.8467382 0.4979849 0.2407416 ) 77 O tau( 77) = ( 0.3304410 0.0104333 0.5768008 ) 78 O tau( 78) = ( 0.3324030 0.5100592 0.5730297 ) 79 O tau( 79) = ( 0.8305571 0.0104990 0.5768387 ) 80 O tau( 80) = ( 0.8345463 0.5114343 0.5800684 ) 81 O tau( 81) = ( 0.0110168 0.3298467 0.9087699 ) 82 O tau( 82) = ( 0.0108154 0.8296718 0.9092382 ) 83 O tau( 83) = ( 0.5111413 0.3298346 0.9086155 ) 84 O tau( 84) = ( 0.5109100 0.8297287 0.9089993 ) 85 O tau( 85) = ( 0.2866613 0.2999928 0.4130613 ) 86 O tau( 86) = ( 0.3167364 0.8341987 0.4102546 ) 87 O tau( 87) = ( 0.8226984 0.3271871 0.4078690 ) 88 O tau( 88) = ( 0.8145050 0.8277581 0.4083163 ) 89 O tau( 89) = ( 0.9967520 0.1488180 0.7434844 ) 90 O tau( 90) = ( 0.9987707 0.6499029 0.7438766 ) 91 O tau( 91) = ( 0.4970601 0.1506466 0.7421616 ) 92 O tau( 92) = ( 0.4978681 0.6495520 0.7423986 ) 93 O tau( 93) = ( 0.1779627 0.0099789 0.0749018 ) 94 O tau( 94) = ( 0.1756428 0.5107755 0.0731117 ) 95 O tau( 95) = ( 0.6781089 0.0099855 0.0743840 ) 96 O tau( 96) = ( 0.6786471 0.5115045 0.0737386 ) 97 O tau( 97) = ( 0.3446528 0.3443157 0.7424133 ) 98 O tau( 98) = ( 0.3442620 0.8447474 0.7439669 ) 99 O tau( 99) = ( 0.8455423 0.3437036 0.7435109 ) 100 O tau( 100) = ( 0.8436633 0.8424163 0.7421795 ) 101 O tau( 101) = ( 0.4832218 0.1606920 0.0730828 ) 102 O tau( 102) = ( 0.4824534 0.6627783 0.0738409 ) 103 O tau( 103) = ( 0.9841492 0.1636836 0.0743525 ) 104 O tau( 104) = ( 0.9841264 0.6637498 0.0748375 ) 105 O tau( 105) = ( 0.9957164 0.3433832 0.2404778 ) 106 O tau( 106) = ( 0.9977479 0.8435930 0.2421434 ) 107 O tau( 107) = ( 0.5042880 0.3395327 0.2352449 ) 108 O tau( 108) = ( 0.4963013 0.8446266 0.2408203 ) 109 O tau( 109) = ( 0.0025822 0.1718490 0.4078889 ) 110 O tau( 110) = ( 0.0154837 0.6777442 0.4102581 ) 111 O tau( 111) = ( 0.5116914 0.1801542 0.4083160 ) 112 O tau( 112) = ( 0.5112448 0.7075074 0.4132641 ) 113 O tau( 113) = ( 0.1640298 0.1770081 0.9090077 ) 114 O tau( 114) = ( 0.1640351 0.6771754 0.9092532 ) 115 O tau( 115) = ( 0.6640561 0.1771208 0.9087257 ) 116 O tau( 116) = ( 0.6640339 0.6771386 0.9086245 ) 117 O tau( 117) = ( 0.3166713 0.4826919 0.9086483 ) 118 O tau( 118) = ( 0.3165624 0.9828548 0.9092494 ) 119 O tau( 119) = ( 0.8169262 0.4829127 0.9089288 ) 120 O tau( 120) = ( 0.8167803 0.9827220 0.9087256 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.3674578), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 -0.5773503 -0.3674578), wk = 0.1250000 k( 5) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 7) = ( 0.5000000 -0.2886751 -0.3674578), wk = 0.1250000 k( 8) = ( -0.5000000 -0.2886751 -0.3674578), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 5) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.1250000 k( 6) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000 k( 7) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.1250000 Dense grid: 1717337 G-vectors FFT dimensions: ( 144, 144, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 18.57 Mb ( 2028, 600) NL pseudopotentials 30.45 Mb ( 2028, 984) Each V/rho on FFT grid 1.27 Mb ( 41472, 2) Each G-vector array 0.10 Mb ( 13418) G-vector shells 0.05 Mb ( 6394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 74.27 Mb ( 2028, 2400) Each subspace H/S matrix 1.37 Mb ( 300, 300) Each matrix 9.01 Mb ( 984, 600) Arrays for rho mixing 5.06 Mb ( 41472, 8) Initial potential from superposition of free atoms starting charge 594.88805, renormalised to 595.00000 Starting wfc are 508 randomized atomic wfcs + 92 random wfc Checking if some PAW data can be deallocated... node 0, deallocated PAW data for type: 1 node 0, deallocated PAW data for type: 3 node 1, deallocated PAW data for type: 1 node 1, deallocated 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PAW data for type: 1 node 120, deallocated PAW data for type: 2 node 121, deallocated PAW data for type: 1 node 121, deallocated PAW data for type: 2 node 122, deallocated PAW data for type: 1 node 122, deallocated PAW data for type: 2 node 123, deallocated PAW data for type: 1 node 123, deallocated PAW data for type: 2 node 124, deallocated PAW data for type: 1 node 124, deallocated PAW data for type: 2 node 125, deallocated PAW data for type: 1 node 125, deallocated PAW data for type: 2 node 126, deallocated PAW data for type: 1 node 126, deallocated PAW data for type: 2 node 127, deallocated PAW data for type: 1 node 127, deallocated PAW data for type: 2 total cpu time spent up to now is 349.9 secs per-process dynamical memory: 509.9 Mb Self-consistent Calculation iteration # 1 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 2909.9 secs total energy = -5734.43093602 Ry Harris-Foulkes estimate = -5762.09973415 Ry estimated scf accuracy < 35.40733506 Ry total magnetization = 9.61 Bohr mag/cell absolute magnetization = 10.37 Bohr mag/cell iteration # 2 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 3.0 total cpu time spent up to now is 4461.9 secs total energy = -5729.94414554 Ry Harris-Foulkes estimate = -5806.19651401 Ry estimated scf accuracy < 234.49218723 Ry total magnetization = 1.55 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 3 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 4.0 total cpu time spent up to now is 5799.4 secs total energy = -5734.65216712 Ry Harris-Foulkes estimate = -5767.13327006 Ry estimated scf accuracy < 156.88204314 Ry total magnetization = 0.85 Bohr mag/cell absolute magnetization = 1.13 Bohr mag/cell iteration # 4 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 3.5 total cpu time spent up to now is 7076.1 secs total energy = -5757.54171911 Ry Harris-Foulkes estimate = -5759.42750278 Ry estimated scf accuracy < 4.56798850 Ry total magnetization = 3.13 Bohr mag/cell absolute magnetization = 3.65 Bohr mag/cell iteration # 5 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8248.1 secs total energy = -5758.37386928 Ry Harris-Foulkes estimate = -5758.37328186 Ry estimated scf accuracy < 0.44911990 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.25 Bohr mag/cell iteration # 6 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 7.8 total cpu time spent up to now is 9750.8 secs total energy = -5758.27445426 Ry Harris-Foulkes estimate = -5758.63761065 Ry estimated scf accuracy < 0.45223500 Ry total magnetization = 3.04 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell iteration # 7 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 2.6 total cpu time spent up to now is 10886.8 secs total energy = -5758.41133685 Ry Harris-Foulkes estimate = -5758.46494707 Ry estimated scf accuracy < 0.06069429 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.05 Bohr mag/cell iteration # 8 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 4.6 total cpu time spent up to now is 12017.7 secs total energy = -5758.43030328 Ry Harris-Foulkes estimate = -5758.46181097 Ry estimated scf accuracy < 0.04344887 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.03 Bohr mag/cell iteration # 9 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-06, avg # of iterations = 2.4 total cpu time spent up to now is 13087.0 secs total energy = -5758.44415885 Ry Harris-Foulkes estimate = -5758.44558315 Ry estimated scf accuracy < 0.01369618 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 10 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 7.5 total cpu time spent up to now is 14382.7 secs total energy = -5758.44590091 Ry Harris-Foulkes estimate = -5758.44559726 Ry estimated scf accuracy < 0.00764793 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 11 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.1 total cpu time spent up to now is 15415.3 secs total energy = -5758.44742401 Ry Harris-Foulkes estimate = -5758.44639405 Ry estimated scf accuracy < 0.00580301 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 12 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 2.1 total cpu time spent up to now is 16471.2 secs total energy = -5758.44563166 Ry Harris-Foulkes estimate = -5758.44818579 Ry estimated scf accuracy < 0.00362733 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 13 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 6.9 total cpu time spent up to now is 17846.0 secs total energy = -5758.45305123 Ry Harris-Foulkes estimate = -5758.45287271 Ry estimated scf accuracy < 0.00042092 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 14 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18911.3 secs total energy = -5758.45362108 Ry Harris-Foulkes estimate = -5758.45325176 Ry estimated scf accuracy < 0.00013135 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 15 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.4 total cpu time spent up to now is 19992.0 secs total energy = -5758.45411219 Ry Harris-Foulkes estimate = -5758.45376514 Ry estimated scf accuracy < 0.00009667 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 16 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.5 total cpu time spent up to now is 21088.9 secs total energy = -5758.45463539 Ry Harris-Foulkes estimate = -5758.45432484 Ry estimated scf accuracy < 0.00008243 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 17 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22195.6 secs total energy = -5758.45512174 Ry Harris-Foulkes estimate = -5758.45478960 Ry estimated scf accuracy < 0.00005670 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 18 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.5 total cpu time spent up to now is 23294.2 secs total energy = -5758.45564070 Ry Harris-Foulkes estimate = -5758.45529594 Ry estimated scf accuracy < 0.00004257 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 19 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 2.5 total cpu time spent up to now is 24380.2 secs total energy = -5758.45535734 Ry Harris-Foulkes estimate = -5758.45574882 Ry estimated scf accuracy < 0.00004121 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 20 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 25448.8 secs total energy = -5758.45493722 Ry Harris-Foulkes estimate = -5758.45543048 Ry estimated scf accuracy < 0.00003127 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 21 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 2.7 total cpu time spent up to now is 26549.4 secs total energy = -5758.45417935 Ry Harris-Foulkes estimate = -5758.45504354 Ry estimated scf accuracy < 0.00003646 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 22 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 27664.7 secs total energy = -5758.45168371 Ry Harris-Foulkes estimate = -5758.45449854 Ry estimated scf accuracy < 0.00002855 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 23 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 3.1 total cpu time spent up to now is 28869.5 secs total energy = -5758.45368112 Ry Harris-Foulkes estimate = -5758.45374146 Ry estimated scf accuracy < 0.00002552 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 24 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 2.5 total cpu time spent up to now is 29964.4 secs total energy = -5758.45384080 Ry Harris-Foulkes estimate = -5758.45375436 Ry estimated scf accuracy < 0.00001495 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 25 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31082.2 secs total energy = -5758.45393240 Ry Harris-Foulkes estimate = -5758.45390187 Ry estimated scf accuracy < 0.00000698 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 26 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.5 total cpu time spent up to now is 32170.4 secs total energy = -5758.45400603 Ry Harris-Foulkes estimate = -5758.45394143 Ry estimated scf accuracy < 0.00000546 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 27 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33290.5 secs total energy = -5758.45407278 Ry Harris-Foulkes estimate = -5758.45404772 Ry estimated scf accuracy < 0.00000411 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 28 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 2.5 total cpu time spent up to now is 34368.3 secs total energy = -5758.45413235 Ry Harris-Foulkes estimate = -5758.45407822 Ry estimated scf accuracy < 0.00000340 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 29 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 35514.7 secs total energy = -5758.45418529 Ry Harris-Foulkes estimate = -5758.45419864 Ry estimated scf accuracy < 0.00000333 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 30 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36734.6 secs total energy = -5758.45436167 Ry Harris-Foulkes estimate = -5758.45436592 Ry estimated scf accuracy < 0.00000249 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 31 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 37910.4 secs total energy = -5758.45441472 Ry Harris-Foulkes estimate = -5758.45443196 Ry estimated scf accuracy < 0.00000205 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 32 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.7 total cpu time spent up to now is 39032.5 secs total energy = -5758.45445140 Ry Harris-Foulkes estimate = -5758.45443071 Ry estimated scf accuracy < 0.00000305 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 33 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.5 total cpu time spent up to now is 40137.8 secs total energy = -5758.45446087 Ry Harris-Foulkes estimate = -5758.45446212 Ry estimated scf accuracy < 0.00000256 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 34 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.5 total cpu time spent up to now is 41216.0 secs total energy = -5758.45448500 Ry Harris-Foulkes estimate = -5758.45446333 Ry estimated scf accuracy < 0.00000295 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 35 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 42351.9 secs total energy = -5758.45453485 Ry Harris-Foulkes estimate = -5758.45451275 Ry estimated scf accuracy < 0.00000215 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 36 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.5 total cpu time spent up to now is 43467.5 secs total energy = -5758.45456079 Ry Harris-Foulkes estimate = -5758.45455156 Ry estimated scf accuracy < 0.00000222 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 37 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 44533.4 secs total energy = -5758.45444900 Ry Harris-Foulkes estimate = -5758.45456278 Ry estimated scf accuracy < 0.00000231 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 38 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 45704.4 secs total energy = -5758.45450932 Ry Harris-Foulkes estimate = -5758.45452013 Ry estimated scf accuracy < 0.00000153 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 39 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.5 total cpu time spent up to now is 46793.3 secs total energy = -5758.45450754 Ry Harris-Foulkes estimate = -5758.45451389 Ry estimated scf accuracy < 0.00000176 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 40 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.5 total cpu time spent up to now is 47872.5 secs total energy = -5758.45446936 Ry Harris-Foulkes estimate = -5758.45451121 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 41 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.5 total cpu time spent up to now is 48967.7 secs total energy = -5758.45450056 Ry Harris-Foulkes estimate = -5758.45448247 Ry estimated scf accuracy < 0.00000180 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 42 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 50107.8 secs total energy = -5758.45437647 Ry Harris-Foulkes estimate = -5758.45452356 Ry estimated scf accuracy < 0.00000187 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 43 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.5 total cpu time spent up to now is 51337.2 secs total energy = -5758.45425381 Ry Harris-Foulkes estimate = -5758.45444822 Ry estimated scf accuracy < 0.00000155 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 44 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.5 total cpu time spent up to now is 52611.6 secs total energy = -5758.45424451 Ry Harris-Foulkes estimate = -5758.45438616 Ry estimated scf accuracy < 0.00000080 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 45 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.5 total cpu time spent up to now is 53956.5 secs total energy = -5758.45435173 Ry Harris-Foulkes estimate = -5758.45434896 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 46 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-11, avg # of iterations = 2.9 total cpu time spent up to now is 55060.3 secs total energy = -5758.45434950 Ry Harris-Foulkes estimate = -5758.45435408 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 47 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 56195.4 secs total energy = -5758.45432245 Ry Harris-Foulkes estimate = -5758.45435411 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 48 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 3.5 total cpu time spent up to now is 57514.9 secs total energy = -5758.45435131 Ry Harris-Foulkes estimate = -5758.45435076 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 49 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 3.0 total cpu time spent up to now is 58665.8 secs total energy = -5758.45435487 Ry Harris-Foulkes estimate = -5758.45435496 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 50 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 3.0 total cpu time spent up to now is 59810.6 secs total energy = -5758.45435725 Ry Harris-Foulkes estimate = -5758.45435720 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 51 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 60982.5 secs total energy = -5758.45436076 Ry Harris-Foulkes estimate = -5758.45436017 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 52 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 62133.2 secs total energy = -5758.45436297 Ry Harris-Foulkes estimate = -5758.45436234 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 53 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 63285.0 secs total energy = -5758.45436478 Ry Harris-Foulkes estimate = -5758.45436401 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 54 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 64410.4 secs total energy = -5758.45436575 Ry Harris-Foulkes estimate = -5758.45436531 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 55 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 65530.6 secs total energy = -5758.45436578 Ry Harris-Foulkes estimate = -5758.45436622 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 56 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 66737.4 secs total energy = -5758.45436769 Ry Harris-Foulkes estimate = -5758.45436883 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 57 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-12, avg # of iterations = 2.9 total cpu time spent up to now is 67855.4 secs total energy = -5758.45436831 Ry Harris-Foulkes estimate = -5758.45436809 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 58 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 3.0 total cpu time spent up to now is 68979.9 secs total energy = -5758.45436857 Ry Harris-Foulkes estimate = -5758.45436886 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 59 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 70112.0 secs total energy = -5758.45436789 Ry Harris-Foulkes estimate = -5758.45436939 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 60 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 71251.4 secs total energy = -5758.45436870 Ry Harris-Foulkes estimate = -5758.45436857 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 61 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-12, avg # of iterations = 1.0 total cpu time spent up to now is 72285.8 secs total energy = -5758.45436688 Ry Harris-Foulkes estimate = -5758.45436870 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 62 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-12, avg # of iterations = 3.5 total cpu time spent up to now is 73585.8 secs total energy = -5758.45437102 Ry Harris-Foulkes estimate = -5758.45437129 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 63 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 74702.6 secs total energy = -5758.45436787 Ry Harris-Foulkes estimate = -5758.45437135 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 64 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-12, avg # of iterations = 3.5 total cpu time spent up to now is 76019.4 secs total energy = -5758.45437012 Ry Harris-Foulkes estimate = -5758.45437232 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 65 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-12, avg # of iterations = 3.5 total cpu time spent up to now is 77291.4 secs total energy = -5758.45437115 Ry Harris-Foulkes estimate = -5758.45437275 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.02 Bohr mag/cell iteration # 66 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-12, avg # of iterations = 3.0 total cpu time spent up to now is 78552.7 secs total energy = -5758.45437279 Ry Harris-Foulkes estimate = -5758.45437321 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell iteration # 67 ecut= 165.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-12, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 0.3643 magn: 0.0000 constr: 0.0000 atom: 2 charge: 0.3642 magn: 0.0000 constr: 0.0000 atom: 3 charge: 0.3639 magn: 0.0000 constr: 0.0000 atom: 4 charge: 0.3596 magn: -0.0000 constr: 0.0000 atom: 5 charge: 0.3625 magn: 0.0000 constr: 0.0000 atom: 6 charge: 0.3624 magn: 0.0000 constr: 0.0000 atom: 7 charge: 0.3607 magn: 0.0000 constr: 0.0000 atom: 8 charge: 0.3628 magn: 0.0000 constr: 0.0000 atom: 9 charge: 0.3608 magn: -0.0001 constr: 0.0000 atom: 10 charge: 0.3604 magn: 0.0000 constr: 0.0000 atom: 11 charge: 0.3604 magn: -0.0001 constr: 0.0000 atom: 12 charge: 0.3600 magn: -0.0000 constr: 0.0000 atom: 13 charge: 0.3607 magn: -0.0000 constr: 0.0000 atom: 14 charge: 0.3627 magn: -0.0000 constr: 0.0000 atom: 15 charge: 0.3605 magn: -0.0000 constr: 0.0000 atom: 16 charge: 0.3606 magn: -0.0000 constr: 0.0000 atom: 17 charge: 0.3595 magn: 0.0000 constr: 0.0000 atom: 18 charge: 0.3644 magn: 0.0000 constr: 0.0000 atom: 19 charge: 0.3593 magn: 0.0000 constr: 0.0000 atom: 20 charge: 0.3593 magn: 0.0000 constr: 0.0000 atom: 21 charge: 0.3689 magn: -0.0000 constr: 0.0000 atom: 22 charge: 0.3692 magn: -0.0000 constr: 0.0000 atom: 23 charge: 0.3783 magn: 0.0001 constr: 0.0000 atom: 24 charge: 0.3697 magn: -0.0000 constr: 0.0000 atom: 25 charge: 0.3607 magn: 0.0000 constr: 0.0000 atom: 26 charge: 0.3607 magn: 0.0000 constr: 0.0000 atom: 27 charge: 0.3601 magn: 0.0000 constr: 0.0000 atom: 28 charge: 0.3541 magn: -0.0001 constr: 0.0000 atom: 29 charge: 0.3613 magn: 0.0001 constr: 0.0000 atom: 30 charge: 0.3613 magn: 0.0000 constr: 0.0000 atom: 31 charge: 0.3638 magn: 0.0000 constr: 0.0000 atom: 32 charge: 0.3615 magn: 0.0000 constr: 0.0000 atom: 33 charge: 0.3584 magn: 0.0000 constr: 0.0000 atom: 34 charge: 0.3584 magn: 0.0000 constr: 0.0000 atom: 35 charge: 0.3580 magn: 0.0000 constr: 0.0000 atom: 36 charge: 17.4896 magn: 2.8390 constr: 0.0000 atom: 37 charge: 0.3631 magn: 0.0000 constr: 0.0000 atom: 38 charge: 0.3660 magn: 0.0000 constr: 0.0000 atom: 39 charge: 0.3626 magn: -0.0000 constr: 0.0000 atom: 40 charge: 0.3626 magn: -0.0000 constr: 0.0000 atom: 41 charge: 0.3592 magn: 0.0000 constr: 0.0000 atom: 42 charge: 0.3593 magn: 0.0000 constr: 0.0000 atom: 43 charge: 0.3603 magn: 0.0000 constr: 0.0000 atom: 44 charge: 0.3593 magn: 0.0000 constr: 0.0000 atom: 45 charge: 0.3610 magn: 0.0000 constr: 0.0000 atom: 46 charge: 0.3609 magn: 0.0000 constr: 0.0000 atom: 47 charge: 0.3604 magn: 0.0000 constr: 0.0000 atom: 48 charge: 0.3599 magn: -0.0000 constr: 0.0000 atom: 49 charge: 5.1975 magn: 0.0002 constr: 0.0000 atom: 50 charge: 5.1966 magn: 0.0001 constr: 0.0000 atom: 51 charge: 5.2057 magn: 0.0002 constr: 0.0000 atom: 52 charge: 5.1836 magn: 0.0120 constr: 0.0000 atom: 53 charge: 5.1811 magn: 0.0009 constr: 0.0000 atom: 54 charge: 5.2077 magn: 0.0004 constr: 0.0000 atom: 55 charge: 5.2425 magn: 0.0132 constr: 0.0000 atom: 56 charge: 5.2076 magn: 0.0015 constr: 0.0000 atom: 57 charge: 5.1755 magn: 0.0008 constr: 0.0000 atom: 58 charge: 5.2048 magn: 0.0002 constr: 0.0000 atom: 59 charge: 5.1996 magn: 0.0000 constr: 0.0000 atom: 60 charge: 5.2044 magn: 0.0000 constr: 0.0000 atom: 61 charge: 5.2050 magn: 0.0002 constr: 0.0000 atom: 62 charge: 5.2039 magn: 0.0000 constr: 0.0000 atom: 63 charge: 5.1990 magn: 0.0000 constr: 0.0000 atom: 64 charge: 5.1756 magn: 0.0006 constr: 0.0000 atom: 65 charge: 5.1975 magn: 0.0006 constr: 0.0000 atom: 66 charge: 5.2014 magn: 0.0000 constr: 0.0000 atom: 67 charge: 5.1995 magn: 0.0000 constr: 0.0000 atom: 68 charge: 5.2017 magn: 0.0007 constr: 0.0000 atom: 69 charge: 5.2019 magn: 0.0000 constr: 0.0000 atom: 70 charge: 5.1965 magn: 0.0000 constr: 0.0000 atom: 71 charge: 5.1983 magn: 0.0000 constr: 0.0000 atom: 72 charge: 5.1981 magn: 0.0000 constr: 0.0000 atom: 73 charge: 5.1962 magn: 0.0001 constr: 0.0000 atom: 74 charge: 5.1832 magn: 0.0139 constr: 0.0000 atom: 75 charge: 5.2063 magn: 0.0002 constr: 0.0000 atom: 76 charge: 5.1974 magn: 0.0002 constr: 0.0000 atom: 77 charge: 5.2042 magn: 0.0000 constr: 0.0000 atom: 78 charge: 5.1762 magn: 0.0003 constr: 0.0000 atom: 79 charge: 5.2002 magn: 0.0000 constr: 0.0000 atom: 80 charge: 5.2059 magn: 0.0003 constr: 0.0000 atom: 81 charge: 5.2008 magn: 0.0000 constr: 0.0000 atom: 82 charge: 5.2026 magn: 0.0000 constr: 0.0000 atom: 83 charge: 5.1992 magn: 0.0000 constr: 0.0000 atom: 84 charge: 5.1991 magn: 0.0000 constr: 0.0000 atom: 85 charge: 5.2429 magn: 0.0102 constr: 0.0000 atom: 86 charge: 5.2069 magn: 0.0003 constr: 0.0000 atom: 87 charge: 5.2075 magn: 0.0015 constr: 0.0000 atom: 88 charge: 5.1801 magn: 0.0012 constr: 0.0000 atom: 89 charge: 5.1999 magn: 0.0000 constr: 0.0000 atom: 90 charge: 5.2025 magn: 0.0000 constr: 0.0000 atom: 91 charge: 5.1967 magn: 0.0000 constr: 0.0000 atom: 92 charge: 5.1987 magn: 0.0000 constr: 0.0000 atom: 93 charge: 5.2024 magn: 0.0000 constr: 0.0000 atom: 94 charge: 5.2024 magn: 0.0009 constr: 0.0000 atom: 95 charge: 5.1994 magn: 0.0000 constr: 0.0000 atom: 96 charge: 5.1978 magn: 0.0003 constr: 0.0000 atom: 97 charge: 5.1984 magn: 0.0000 constr: 0.0000 atom: 98 charge: 5.2015 magn: 0.0000 constr: 0.0000 atom: 99 charge: 5.1990 magn: 0.0000 constr: 0.0000 atom: 100 charge: 5.1965 magn: 0.0000 constr: 0.0000 atom: 101 charge: 5.2017 magn: 0.0009 constr: 0.0000 atom: 102 charge: 5.1973 magn: 0.0006 constr: 0.0000 atom: 103 charge: 5.2004 magn: 0.0000 constr: 0.0000 atom: 104 charge: 5.2023 magn: 0.0000 constr: 0.0000 atom: 105 charge: 5.2064 magn: 0.0002 constr: 0.0000 atom: 106 charge: 5.1968 magn: 0.0001 constr: 0.0000 atom: 107 charge: 5.1834 magn: 0.0129 constr: 0.0000 atom: 108 charge: 5.1970 magn: 0.0002 constr: 0.0000 atom: 109 charge: 5.2082 magn: 0.0009 constr: 0.0000 atom: 110 charge: 5.2076 magn: 0.0003 constr: 0.0000 atom: 111 charge: 5.1799 magn: 0.0011 constr: 0.0000 atom: 112 charge: 5.2425 magn: 0.0119 constr: 0.0000 atom: 113 charge: 5.2002 magn: 0.0000 constr: 0.0000 atom: 114 charge: 5.2025 magn: 0.0000 constr: 0.0000 atom: 115 charge: 5.2005 magn: 0.0000 constr: 0.0000 atom: 116 charge: 5.1997 magn: 0.0000 constr: 0.0000 atom: 117 charge: 5.1996 magn: 0.0000 constr: 0.0000 atom: 118 charge: 5.2025 magn: 0.0000 constr: 0.0000 atom: 119 charge: 5.1998 magn: 0.0000 constr: 0.0000 atom: 120 charge: 5.2008 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 79724.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (257321 PWs) bands (ev): -39.6151 -14.1906 -14.1651 -13.9323 -11.4966 -11.0564 -11.0215 -10.5625 -10.5430 -10.5410 -10.4860 -10.4724 -10.4697 -10.3793 -10.3778 -10.3552 -10.1774 -10.1763 -10.1731 -10.0914 -10.0900 -10.0612 -9.9704 -9.8552 -9.7484 -9.7476 -9.7326 -9.5523 -9.5511 -9.4734 -9.3966 -9.3869 -9.3865 -9.2951 -9.2887 -9.2874 -9.2619 -9.2482 -9.2464 -9.2308 -9.2178 -9.2150 -9.1944 -9.1779 -9.1766 -9.1189 -9.1167 -9.1002 -9.0704 -9.0694 -9.0644 -9.0074 -9.0049 -8.9579 -8.9560 -8.9215 -8.9189 -8.8778 -8.8768 -8.8758 -8.8611 -8.8445 -8.8425 -8.8306 -8.8160 -8.8152 -8.7916 -8.7894 -8.7499 -8.7485 -8.6865 -8.6848 -8.6811 -8.5614 -8.3789 -8.3770 0.7544 1.1178 1.1187 1.1425 1.1615 1.1625 1.2232 1.4590 1.4591 1.5084 1.5964 1.6381 1.6397 1.6570 1.6821 1.6832 1.6933 1.7280 1.8601 1.9040 1.9062 2.0025 2.1357 2.1382 2.1388 2.1898 2.2092 2.2118 2.2464 2.3153 2.3159 2.3614 2.3807 2.5453 2.5465 2.5473 2.5694 2.5703 2.5717 2.5816 2.5830 2.7458 2.7471 2.8269 2.9041 2.9051 2.9635 2.9660 2.9669 3.1561 3.2652 3.2974 3.3001 3.3948 3.4137 3.4147 3.4827 3.4842 3.5132 3.5662 3.5669 3.6208 3.6219 3.6605 3.7065 3.7075 3.7144 3.7384 3.7401 3.8057 3.8470 3.8476 3.8649 3.8657 3.8721 3.9643 3.9655 4.0295 4.0929 4.0941 4.1435 4.1658 4.1665 4.2842 4.3099 4.3630 4.3635 4.3644 4.5193 4.5945 4.6701 4.8271 4.8418 4.8436 4.8467 4.9149 4.9269 4.9273 4.9589 4.9602 4.9718 5.0220 5.0243 5.0624 5.0733 5.0750 5.1610 5.1614 5.1695 5.1913 5.1929 5.2210 5.2724 5.2748 5.3229 5.3459 5.3475 5.3933 5.4218 5.4244 5.4406 5.4674 5.4704 5.4947 5.5927 5.6515 5.6556 5.7309 5.7353 5.7935 5.8775 5.8978 5.9229 5.9339 5.9537 5.9597 5.9753 5.9841 5.9952 6.0005 6.0123 6.0487 6.0495 6.0988 6.1009 6.1059 6.1233 6.1247 6.1397 6.1414 6.1527 6.1627 6.1646 6.1880 6.1899 6.1910 6.2164 6.2168 6.2371 6.2389 6.2478 6.2751 6.2780 6.2907 6.3248 6.3402 6.3414 6.3566 6.3710 6.3741 6.3852 6.4233 6.4327 6.4648 6.4790 6.4844 6.5389 6.5645 6.6361 6.6575 6.6819 6.6892 6.7391 6.7553 6.7733 6.7792 6.7858 6.8016 6.8358 6.8701 6.9053 6.9471 6.9518 6.9669 6.9689 7.0175 7.0180 7.0480 7.0845 7.0877 7.0939 7.1160 7.1167 7.1217 7.1544 7.1885 7.1910 7.2078 7.2096 7.2105 7.2132 7.2195 7.2679 7.2734 7.3337 7.3472 7.4017 7.4285 7.4616 7.4708 7.6966 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27.3053 27.3893 27.4562 27.5184 27.5459 27.5834 27.6396 27.6968 27.7788 27.8167 27.9246 27.9926 28.0838 28.1518 28.1742 28.2157 28.2876 28.3326 28.4521 28.4655 28.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-8.7410 -8.7353 -8.7205 -8.7032 -8.6765 -8.5322 -8.4282 -8.3929 1.1522 1.1910 1.2680 1.2938 1.4223 1.4259 1.4909 1.4963 1.5326 1.5530 1.5952 1.6005 1.6075 1.6269 1.6331 1.6375 1.6591 1.6892 1.7152 1.7854 1.8387 1.8520 1.8943 1.9394 1.9689 1.9944 2.0102 2.0848 2.1076 2.1577 2.1721 2.3886 2.5049 2.5216 2.5321 2.5538 2.5750 2.6114 2.6338 2.6367 2.6718 2.6863 2.7222 2.7351 2.7571 2.7876 2.8406 2.9003 2.9430 3.0067 3.1099 3.1865 3.3763 3.4011 3.4196 3.4311 3.4458 3.4541 3.4694 3.4905 3.5111 3.5270 3.5576 3.5767 3.6051 3.6238 3.6897 3.7146 3.7744 3.8005 3.8639 3.9405 4.0106 4.0269 4.0722 4.0819 4.1283 4.1654 4.2040 4.2525 4.2735 4.3151 4.3517 4.3602 4.4039 4.4275 4.4541 4.4872 4.4912 4.5074 4.5483 4.6001 4.6352 4.6742 4.6982 4.7151 4.9081 4.9539 5.0219 5.0487 5.1265 5.1479 5.1750 5.1980 5.2214 5.2395 5.2621 5.2757 5.2987 5.3209 5.3251 5.3370 5.3430 5.3655 5.3829 5.4107 5.4166 5.4610 5.4733 5.4904 5.5165 5.5577 5.5698 5.5778 5.5974 5.6151 5.6668 5.7020 5.7167 5.7568 5.7707 5.7832 5.7929 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17.6970 17.7116 17.7403 17.7645 17.7921 17.8320 17.8614 17.9311 18.0031 18.0756 18.1081 18.1260 18.1981 18.2149 18.2572 18.2730 18.2855 18.2970 18.3604 18.4180 18.4490 18.4673 18.5154 18.5506 18.5759 18.6353 18.7171 18.7844 18.8695 18.9618 18.9842 19.0325 19.0668 19.0813 19.1349 19.1654 19.2202 19.2434 19.2567 19.2655 19.3160 19.3370 19.4287 19.4741 19.5963 19.6465 19.7820 19.8240 19.8325 19.8562 19.8868 19.9154 19.9559 20.0120 20.0327 20.0780 20.1200 20.2026 20.2392 20.2622 20.2923 20.3279 20.3860 20.4296 20.4346 20.4827 20.4968 20.5070 20.5232 20.5413 20.5637 20.5840 20.5948 20.6362 20.6535 20.6763 20.7386 20.7636 20.7856 20.8222 20.8608 20.8805 20.8877 20.9052 20.9283 20.9467 20.9604 20.9794 21.0177 21.0673 21.0912 21.1420 21.1861 21.2400 21.2451 21.2818 21.3034 21.3477 21.3825 21.5042 21.5429 21.6064 21.6135 21.6538 21.6953 21.7373 21.7485 21.7705 21.7941 21.8196 21.8369 21.8437 21.8606 21.8700 21.8848 21.9071 21.9232 21.9392 21.9690 21.9836 21.9995 22.0077 22.0194 22.0405 22.0651 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28.3832 28.4455 28.5110 28.5723 28.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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7.1776 7.1875 7.1948 7.2047 7.2297 7.2490 7.2568 7.2776 7.2953 7.3072 7.4014 7.4294 7.4550 7.6653 7.7115 7.8252 14.5395 14.6622 14.7189 14.7251 14.8987 14.9422 15.0457 15.7838 15.8552 15.8941 15.9296 16.4084 16.4232 16.4543 16.4781 16.6425 16.7051 16.7771 16.7827 16.7974 16.8226 16.8931 16.9172 16.9848 17.0794 17.0869 17.0992 17.1190 17.1234 17.1289 17.1558 17.1776 17.1966 17.2022 17.2105 17.2319 17.2683 17.2962 17.3147 17.3205 17.3866 17.4177 17.4768 17.5422 17.6681 17.6723 17.6977 17.7120 17.7389 17.7645 17.7931 17.8327 17.8608 17.9308 18.0022 18.0721 18.1068 18.1254 18.1978 18.2150 18.2560 18.2713 18.2871 18.2970 18.3625 18.4189 18.4476 18.4672 18.5156 18.5520 18.5756 18.6378 18.7182 18.7865 18.8693 18.9632 18.9840 19.0289 19.0677 19.0824 19.1355 19.1638 19.2262 19.2445 19.2596 19.2620 19.3169 19.3371 19.4260 19.4741 19.5980 19.6479 19.7842 19.8222 19.8368 19.8561 19.8883 19.9131 19.9563 20.0117 20.0302 20.0791 20.1201 20.2005 20.2400 20.2595 20.2919 20.3263 20.3838 20.4292 20.4350 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4.0955 4.0973 4.1481 4.1720 4.1731 4.2875 4.3179 4.3703 4.3706 4.3714 4.5228 4.5969 4.6813 4.8322 4.8487 4.8504 4.8514 4.9188 4.9328 4.9335 4.9624 4.9635 4.9824 5.0286 5.0296 5.0746 5.0769 5.0784 5.1645 5.1653 5.1720 5.1947 5.1957 5.2226 5.2799 5.2823 5.3258 5.3530 5.3539 5.3951 5.4269 5.4292 5.4444 5.4728 5.4752 5.5085 5.6354 5.6663 5.6681 5.7465 5.7476 5.7995 5.8879 5.9094 5.9399 5.9404 5.9844 5.9855 5.9867 6.0035 6.0257 6.0406 6.0417 6.0601 6.0621 6.1033 6.1222 6.1235 6.1347 6.1351 6.1587 6.1602 6.1740 6.1759 6.1866 6.1934 6.1952 6.2002 6.2251 6.2259 6.2451 6.2456 6.2810 6.2853 6.2872 6.3009 6.3451 6.3462 6.3785 6.3810 6.3863 6.3870 6.4255 6.4548 6.4567 6.4887 6.4900 6.5721 6.6113 6.6801 6.6812 6.7403 6.7412 6.7742 6.7796 6.7809 6.8011 6.8488 6.8506 6.8863 6.9456 6.9493 6.9696 6.9723 7.0192 7.0195 7.0734 7.0855 7.0867 7.1101 7.1175 7.1210 7.1563 7.1885 7.1895 7.2019 7.2023 7.2106 7.2132 7.2142 7.2754 7.2781 7.3397 7.3597 7.3618 7.4870 7.5289 7.5360 8.7114 8.8342 8.8900 9.5281 9.6784 10.0144 10.0259 13.1691 14.6891 14.7349 15.0866 15.1132 15.1244 16.1517 16.1998 16.2528 16.2592 16.2805 16.3218 16.3251 16.3760 16.3797 16.3860 16.4209 16.4705 16.4843 16.4870 16.5389 16.6247 16.6267 16.7147 16.7173 16.7793 16.7917 16.7937 16.7960 16.8637 16.9227 16.9252 17.0086 17.0206 17.0250 17.1009 17.2233 17.2258 17.2287 17.3109 17.3121 17.5579 17.5627 17.5729 17.6454 17.7718 17.8215 17.9909 18.1786 18.1830 18.2547 18.2594 18.3038 18.3259 18.3299 18.3931 18.3951 18.3971 18.4084 18.4192 18.4216 18.4824 18.5997 18.6749 18.6981 18.7035 18.7972 18.9335 18.9346 18.9662 19.0011 19.0031 19.0638 19.0653 19.0915 19.1908 19.1997 19.2253 19.2293 19.2485 19.3085 19.3100 19.3859 19.3878 19.4566 19.4651 19.4682 19.5054 19.5349 19.5368 19.6232 19.6636 19.6651 19.6702 19.7423 19.7444 19.7555 19.7930 19.8105 19.8294 19.8315 19.8836 19.8852 19.9061 19.9506 19.9534 19.9961 20.0538 20.0551 20.0695 20.1336 20.1348 20.1820 20.2325 20.2344 20.2885 20.2899 20.2916 20.3682 20.3700 20.3831 20.4361 20.4464 20.4498 20.4951 20.5326 20.5353 20.5873 20.5889 20.6187 20.6599 20.6797 20.6806 20.7600 20.7617 20.7624 20.9323 21.0234 21.0278 21.0448 21.2163 21.2181 21.3540 21.3553 21.5986 21.5999 21.6030 21.6777 21.6786 21.7089 21.7596 21.7877 21.7902 21.8748 21.9104 21.9118 21.9506 21.9535 21.9964 22.0355 22.0373 22.0942 22.0973 22.0990 22.1297 22.1311 22.1838 22.1875 22.2148 22.2677 22.3202 22.3351 22.3386 22.3494 22.3631 22.3656 22.3919 22.3944 22.3981 22.4360 22.4452 22.4494 22.4856 22.4871 22.4928 22.5285 22.5444 22.5464 22.5833 22.5856 22.5919 22.6766 22.6807 22.7547 22.8267 22.8641 22.8675 22.8711 22.9183 22.9556 22.9579 22.9772 22.9902 23.1033 23.1077 23.1216 23.1712 23.1903 23.1934 23.2734 23.2956 23.4286 23.4300 23.4304 23.5325 23.6747 23.6980 23.7124 23.7142 23.8454 23.8512 23.9060 23.9924 23.9970 24.0030 24.1579 24.1595 24.1613 24.2894 24.2907 24.3058 24.3634 24.3655 24.4460 24.5817 24.5823 24.6928 24.6942 24.7238 24.7245 24.7264 24.9374 24.9392 25.0421 25.0439 25.0843 25.2619 25.3640 25.3649 25.5079 25.5090 25.6436 25.6919 25.6946 25.8160 25.8345 25.8366 25.8768 25.8791 25.8811 26.0341 26.0380 26.2456 26.3260 26.3273 26.4143 26.5499 26.6448 26.6494 26.7477 26.7503 26.9135 26.9415 26.9800 27.0180 27.0211 27.1013 27.3280 27.3546 27.3562 27.6788 27.6811 27.7155 27.7951 27.8315 27.8341 27.9097 27.9118 27.9292 28.0108 28.0148 28.0252 28.0824 28.0853 28.1562 28.1591 28.2809 28.3255 28.3276 28.4963 28.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9944 0.9905 0.5532 0.3494 0.0604 0.0558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3675 (257382 PWs) bands (ev): -38.3603 -13.4757 -13.4589 -13.1836 -11.4051 -11.3404 -10.5628 -10.5509 -10.5040 -10.5007 -10.4999 -10.4853 -10.4585 -10.4584 -10.4255 -10.4239 -10.4106 -10.2735 -10.2727 -10.1692 -9.8471 -9.8294 -9.8274 -9.7704 -9.7696 -9.6733 -9.6018 -9.6014 -9.5588 -9.5313 -9.5296 -9.5237 -9.5098 -9.3797 -9.3793 -9.3672 -9.3440 -9.2650 -9.2577 -9.2567 -9.1109 -9.1082 -9.0642 -9.0614 -9.0593 -9.0552 -9.0535 -9.0500 -9.0144 -9.0131 -9.0100 -8.9943 -8.9924 -8.9689 -8.9679 -8.9559 -8.9400 -8.9379 -8.9176 -8.9166 -8.9022 -8.8980 -8.8899 -8.8092 -8.8074 -8.7745 -8.7738 -8.7527 -8.7523 -8.7447 -8.7102 -8.6930 -8.6916 -8.4989 -8.2692 -8.2665 1.0690 1.1345 1.1946 1.1958 1.2294 1.2426 1.2433 1.2547 1.3143 1.3170 1.3340 1.3413 1.3424 1.4867 1.6738 1.7686 1.9591 1.9834 1.9863 1.9901 2.0273 2.0467 2.0486 2.1908 2.1954 2.1973 2.2669 2.2678 2.3507 2.3523 2.3693 2.3856 2.3860 2.3981 2.4053 2.4072 2.4672 2.5338 2.5351 2.6687 2.7729 2.7973 2.7977 2.8219 2.8224 2.8400 2.9429 3.1777 3.1798 3.2392 3.2487 3.2498 3.4375 3.4461 3.4483 3.4863 3.5067 3.5075 3.5254 3.5274 3.5383 3.5597 3.5600 3.5965 3.6165 3.6186 3.6187 3.7726 3.7740 3.8178 3.9173 3.9187 3.9497 3.9647 3.9670 3.9758 4.0074 4.0144 4.0160 4.0284 4.0288 4.1422 4.1512 4.1524 4.2162 4.2383 4.2402 4.3945 4.4461 4.5225 4.6872 4.6888 4.6901 4.7094 4.7431 4.7737 4.7741 4.9091 5.0406 5.0425 5.0834 5.1301 5.1302 5.1435 5.1780 5.1963 5.1977 5.2534 5.2750 5.2765 5.2788 5.2883 5.2895 5.3212 5.3409 5.4108 5.4141 5.4865 5.4888 5.5273 5.5278 5.5549 5.5554 5.6034 5.6062 5.6806 5.7115 5.7125 5.7406 5.7644 5.7871 5.7888 5.8274 5.8281 5.8626 5.8845 5.8869 5.9103 5.9588 5.9595 5.9771 6.0150 6.0183 6.0191 6.0553 6.0783 6.0797 6.1143 6.1156 6.1382 6.1559 6.1822 6.1825 6.2262 6.2280 6.2514 6.2917 6.3064 6.3078 6.3167 6.3175 6.3446 6.3463 6.3618 6.3631 6.3693 6.3802 6.3816 6.3913 6.4692 6.4695 6.4900 6.5843 6.5851 6.5863 6.6316 6.6376 6.6379 6.7155 6.7174 6.7395 6.7567 6.8004 6.8030 6.8625 6.8626 6.8639 6.8780 6.9428 6.9438 6.9544 6.9807 6.9838 7.0174 7.0184 7.0440 7.0876 7.0880 7.1017 7.1019 7.1428 7.1590 7.1596 7.1734 7.1756 7.1776 7.2290 7.2317 7.2335 7.2960 7.2983 7.3365 7.3792 7.3812 7.5327 7.5401 8.7114 8.8343 8.8901 9.5280 9.6784 10.0143 10.0259 13.6306 13.7168 15.0779 15.1097 15.1209 15.6528 15.7085 16.2467 16.3126 16.3479 16.3562 16.4010 16.4032 16.4330 16.4659 16.4679 16.4907 16.5284 16.5330 16.5349 16.5591 16.5955 16.5997 16.6964 16.6972 16.7122 16.7379 16.7402 16.7710 16.8053 16.8075 16.8587 16.9190 16.9207 16.9339 17.0165 17.2173 17.2218 17.4916 17.4959 17.5033 17.5662 17.5778 17.5818 17.5857 17.6290 17.6325 17.6467 17.6906 17.6947 17.7002 17.8048 18.0614 18.1967 18.5073 18.5762 18.5826 18.7003 18.7980 18.8210 18.8236 18.9112 18.9136 18.9373 18.9394 18.9616 18.9977 19.0080 19.0119 19.0643 19.0662 19.0680 19.0810 19.1034 19.1050 19.1405 19.1429 19.1662 19.2262 19.2296 19.2599 19.3134 19.3137 19.3434 19.3896 19.3931 19.4098 19.4301 19.5485 19.5921 19.6010 19.6047 19.6399 19.6757 19.6779 19.6788 19.7139 19.7148 19.7288 19.7647 19.7661 19.8078 19.8101 19.8573 19.9131 19.9141 19.9662 19.9685 20.0316 20.0441 20.0460 20.0724 20.0760 20.1371 20.1830 20.1847 20.2331 20.2425 20.2465 20.2594 20.3146 20.4023 20.4065 20.4081 20.5443 20.5455 20.5582 20.6288 20.6910 20.7215 20.7245 20.7797 20.8386 20.8399 20.8661 20.8673 20.8686 21.1195 21.1209 21.1245 21.3694 21.3726 21.3899 21.3952 21.5749 21.5783 21.6447 21.6492 21.6543 21.6778 21.7153 21.7165 21.7676 21.7689 21.7766 21.8996 21.9022 21.9039 21.9391 21.9440 21.9575 22.0082 22.0112 22.0300 22.0700 22.0761 22.0771 22.1232 22.1248 22.1436 22.2220 22.2239 22.2264 22.3429 22.3437 22.3748 22.3989 22.4192 22.4245 22.5023 22.5148 22.5462 22.5498 22.6112 22.6148 22.6172 22.6372 22.6399 22.6646 22.6923 22.6952 22.7012 22.8015 22.8031 22.8077 22.8630 22.8667 22.8851 22.9254 22.9758 22.9812 22.9831 23.0489 23.0633 23.0685 23.1367 23.1455 23.1458 23.1732 23.2420 23.2479 23.2504 23.2984 23.3694 23.5041 23.7201 23.7258 23.7270 23.9067 23.9247 23.9403 23.9413 24.0204 24.0233 24.0685 24.0700 24.0852 24.1429 24.2120 24.2157 24.3454 24.3476 24.3488 24.5252 24.5434 24.5444 24.7200 24.7214 24.8605 24.9069 24.9092 25.0561 25.1016 25.1021 25.1488 25.1731 25.1753 25.3368 25.3391 25.4212 25.4214 25.4329 25.4593 25.4630 25.6211 25.6243 25.6698 25.8249 25.9139 25.9153 26.0285 26.0598 26.0614 26.3474 26.4124 26.4157 26.4755 26.8390 26.8579 26.8595 26.9891 27.0781 27.2325 27.2358 27.3336 27.3351 27.3541 27.3552 27.3563 27.3767 27.4308 27.4341 27.4702 27.5356 27.5368 27.5809 27.5829 27.7135 28.0220 28.0223 28.1289 28.1297 28.2361 28.4135 28.4212 28.4249 28.4789 28.4834 28.4904 28.5035 28.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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27.2997 27.3108 27.3946 27.4649 27.5264 27.5483 27.5912 27.6446 27.7022 27.7874 27.8311 27.9292 27.9959 28.0886 28.1689 28.1797 28.2220 28.2928 28.3405 28.4603 28.4828 28.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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28.3212 28.3871 28.4482 28.5144 28.5757 28.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887 0.0000 (257262 PWs) bands (ev): -38.3603 -13.4764 -13.4600 -13.1832 -11.2310 -11.1975 -10.8463 -10.8118 -10.7704 -10.7603 -10.7047 -10.6748 -10.4121 -10.4007 -10.3327 -10.3034 -9.9978 -9.9827 -9.9676 -9.9532 -9.9069 -9.8909 -9.8200 -9.8054 -9.7892 -9.6287 -9.5350 -9.5181 -9.5040 -9.4814 -9.4586 -9.4529 -9.4290 -9.4092 -9.4015 -9.3605 -9.3325 -9.3219 -9.3061 -9.2953 -9.2747 -9.2374 -9.1978 -9.1822 -9.1541 -9.1403 -9.1038 -9.0718 -9.0545 -9.0298 -9.0167 -9.0068 -8.9960 -8.9886 -8.9786 -8.9653 -8.9569 -8.9192 -8.9095 -8.8886 -8.8712 -8.8571 -8.8416 -8.8194 -8.8024 -8.7941 -8.7440 -8.7186 -8.7119 -8.7073 -8.6832 -8.6721 -8.6561 -8.4546 -8.3216 -8.2873 0.9482 1.0136 1.3671 1.3714 1.4057 1.4545 1.5382 1.5600 1.5753 1.5889 1.5965 1.6087 1.6177 1.6234 1.6784 1.7050 1.7794 1.7948 1.8607 1.8675 1.9018 1.9227 1.9476 1.9657 1.9728 2.0019 2.0086 2.0230 2.0531 2.0855 2.1162 2.1339 2.1720 2.2203 2.2701 2.5318 2.5548 2.5649 2.5770 2.7001 2.9048 2.9315 2.9396 2.9697 2.9831 3.0381 3.0544 3.0608 3.0705 3.1060 3.1263 3.1346 3.1593 3.1823 3.1967 3.2494 3.2575 3.3018 3.3276 3.3821 3.4151 3.4497 3.4797 3.5145 3.5811 3.5842 3.6094 3.6352 3.7365 3.7475 3.8549 3.9459 4.0151 4.0968 4.1153 4.1539 4.1782 4.1881 4.2283 4.2520 4.3391 4.3620 4.4496 4.4831 4.5010 4.5145 4.5314 4.5783 4.5962 4.6354 4.6784 4.7050 4.8467 4.8827 4.9028 4.9301 4.9358 4.9471 4.9818 4.9851 5.0258 5.0550 5.0814 5.0857 5.1203 5.1523 5.1999 5.2074 5.2337 5.2547 5.2754 5.2964 5.3137 5.3243 5.3410 5.3707 5.4366 5.4389 5.5165 5.5564 5.5777 5.5937 5.6085 5.6224 5.6369 5.6846 5.7000 5.7144 5.7454 5.7628 5.8039 5.8196 5.8262 5.8429 5.8717 5.8912 5.9000 5.9076 5.9441 5.9543 5.9874 6.0041 6.0220 6.0367 6.0416 6.0533 6.0619 6.0800 6.0908 6.1032 6.1192 6.1351 6.1556 6.1587 6.1717 6.1827 6.1981 6.2106 6.2424 6.2708 6.2778 6.2931 6.3142 6.3355 6.3500 6.3812 6.4340 6.4795 6.5037 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0.0000 k = 0.5000-0.2887-0.3675 (257244 PWs) bands (ev): -38.3603 -13.4771 -13.4593 -13.1833 -11.1554 -11.1297 -11.0815 -11.0353 -10.6710 -10.6666 -10.5763 -10.5492 -10.3791 -10.3593 -10.3096 -10.2866 -10.1307 -10.1130 -10.0691 -10.0166 -9.9249 -9.9039 -9.8438 -9.7720 -9.6399 -9.6070 -9.5991 -9.5696 -9.5337 -9.4980 -9.4552 -9.4306 -9.3917 -9.3521 -9.3105 -9.2979 -9.2883 -9.2811 -9.2758 -9.2651 -9.2495 -9.2398 -9.2242 -9.2107 -9.2074 -9.1647 -9.1339 -9.1083 -9.0937 -9.0719 -9.0372 -9.0281 -9.0191 -9.0044 -8.9851 -8.9664 -8.9436 -8.9127 -8.8999 -8.8392 -8.8274 -8.8168 -8.8062 -8.7902 -8.7706 -8.7642 -8.7598 -8.7475 -8.7394 -8.7339 -8.7138 -8.6918 -8.6705 -8.4632 -8.3189 -8.2862 1.1560 1.1913 1.2685 1.2950 1.4215 1.4269 1.4944 1.5008 1.5322 1.5546 1.5953 1.6025 1.6063 1.6265 1.6322 1.6375 1.6608 1.6939 1.7191 1.7885 1.8410 1.8521 1.8956 1.9428 1.9724 1.9963 2.0134 2.0877 2.1081 2.1601 2.1769 2.3932 2.5082 2.5224 2.5354 2.5540 2.5778 2.6148 2.6345 2.6390 2.6738 2.6879 2.7255 2.7381 2.7582 2.7907 2.8459 2.9064 2.9474 3.0104 3.1130 3.1974 3.3796 3.4047 3.4240 3.4344 3.4492 3.4578 3.4739 3.4928 3.5122 3.5309 3.5593 3.5786 3.6081 3.6272 3.6979 3.7204 3.7803 3.8078 3.8731 3.9485 4.0160 4.0314 4.0743 4.0854 4.1317 4.1703 4.2111 4.2539 4.2787 4.3201 4.3564 4.3637 4.4120 4.4315 4.4585 4.4944 4.4995 4.5107 4.5551 4.6040 4.6427 4.6841 4.7086 4.7241 4.9125 4.9658 5.0256 5.0537 5.1290 5.1563 5.1763 5.2008 5.2238 5.2428 5.2664 5.2788 5.3055 5.3249 5.3327 5.3392 5.3484 5.3679 5.3862 5.4163 5.4241 5.4670 5.4790 5.4955 5.5248 5.5653 5.5811 5.5891 5.6119 5.6227 5.6812 5.7146 5.7261 5.7632 5.7826 5.7917 5.7965 5.8113 5.8222 5.8366 5.8718 5.8926 5.9297 6.0044 6.0152 6.0456 6.0576 6.0726 6.0932 6.0947 6.1032 6.1073 6.1177 6.1218 6.1326 6.1483 6.1555 6.1692 6.1797 6.1893 6.2087 6.2543 6.2685 6.3097 6.3345 6.3519 6.3660 6.3803 6.4278 6.4702 6.5044 6.5184 6.5248 6.5341 6.5443 6.5507 6.5623 6.5961 6.6046 6.6072 6.6318 6.6588 6.6781 6.6910 6.7293 6.7476 6.7535 6.7631 6.7844 6.8034 6.8229 6.8478 6.8657 6.8752 6.8834 6.8946 6.9051 6.9159 6.9268 6.9350 6.9773 6.9996 7.0173 7.0638 7.1203 7.1404 7.1654 7.1742 7.1778 7.1939 7.2041 7.2190 7.2425 7.2607 7.2831 7.2953 7.3157 7.3924 7.4442 7.5066 8.7127 8.8347 8.8905 9.5284 9.6801 10.0149 10.0245 14.5746 14.6660 14.7225 14.7346 15.1018 15.1488 15.2071 15.7996 15.8627 15.9004 15.9376 16.4124 16.4334 16.4628 16.4778 16.6576 16.7169 16.7790 16.7911 16.8028 16.8288 16.8962 16.9199 16.9978 17.0872 17.0951 17.1025 17.1179 17.1274 17.1338 17.1634 17.1780 17.1959 17.2022 17.2167 17.2364 17.2708 17.3004 17.3178 17.3328 17.3944 17.4251 17.4880 17.5516 17.6734 17.6774 17.7032 17.7187 17.7411 17.7669 17.7964 17.8438 17.8668 17.9434 18.0079 18.0840 18.1174 18.1398 18.2011 18.2217 18.2663 18.2785 18.2914 18.3108 18.3658 18.4213 18.4577 18.4717 18.5313 18.5602 18.5859 18.6440 18.7256 18.7926 18.9005 18.9936 19.0414 19.0566 19.0804 19.0999 19.1428 19.2017 19.2267 19.2510 19.2631 19.2864 19.3358 19.3704 19.4326 19.4865 19.6274 19.6677 19.7909 19.8274 19.8396 19.8661 19.8928 19.9160 19.9579 20.0171 20.0380 20.0819 20.1357 20.2069 20.2444 20.2634 20.2986 20.3314 20.3907 20.4334 20.4389 20.4846 20.5001 20.5112 20.5256 20.5458 20.5704 20.5870 20.5959 20.6432 20.6598 20.6811 20.7452 20.7702 20.7873 20.8264 20.8634 20.8822 20.8903 20.9073 20.9353 20.9505 20.9704 20.9882 21.0205 21.0744 21.0923 21.1459 21.1869 21.2491 21.2524 21.2861 21.3050 21.3531 21.3898 21.5070 21.5489 21.6152 21.6207 21.6524 21.6954 21.7384 21.7493 21.7752 21.7994 21.8235 21.8414 21.8463 21.8584 21.8735 21.8838 21.9111 21.9287 21.9420 21.9714 21.9846 22.0022 22.0111 22.0198 22.0448 22.0683 22.0887 22.0946 22.0947 22.1352 22.1729 22.1884 22.2357 22.2473 22.2710 22.2976 22.3322 22.3481 22.3847 22.3970 22.4456 22.4839 22.5363 22.5930 22.6729 22.6896 22.7198 22.7521 22.7897 22.7966 22.8218 22.8446 22.8830 22.9415 22.9519 22.9740 22.9998 23.0180 23.0331 23.0768 23.1140 23.1255 23.1415 23.1696 23.2419 23.2997 23.3378 23.4564 23.5112 23.5788 23.5959 23.6736 23.7443 23.8369 23.8680 23.9118 23.9276 23.9829 24.0495 24.0755 24.1192 24.2010 24.2192 24.2660 24.4002 24.4468 24.4949 24.5099 24.5696 24.6827 24.7045 24.7138 24.7726 24.8055 24.8331 24.8695 24.9208 24.9822 25.0507 25.0935 25.1144 25.1602 25.1963 25.2312 25.2466 25.3090 25.3507 25.3782 25.4202 25.5093 25.6330 25.7259 25.8852 25.9707 26.0207 26.1422 26.1521 26.2794 26.4295 26.4734 26.5042 26.5852 26.6512 26.7427 26.7792 26.8011 26.8443 26.9164 26.9509 27.0252 27.0315 27.1545 27.1903 27.2215 27.2778 27.3421 27.3800 27.4727 27.5104 27.5373 27.6159 27.7012 27.7930 27.8184 27.8723 27.9428 28.0752 28.1370 28.1543 28.2553 28.3210 28.3860 28.4476 28.5127 28.5758 28.6050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9944 0.9904 0.5528 0.3472 0.0602 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887-0.3675 (257244 PWs) bands (ev): -38.3603 -13.4764 -13.4600 -13.1833 -11.1577 -11.1269 -11.0838 -11.0326 -10.6713 -10.6666 -10.5780 -10.5494 -10.3813 -10.3610 -10.3074 -10.2835 -10.1279 -10.1129 -10.0704 -10.0171 -9.9258 -9.9045 -9.8434 -9.7723 -9.6390 -9.6069 -9.5994 -9.5694 -9.5374 -9.4981 -9.4539 -9.4304 -9.3915 -9.3525 -9.3097 -9.2966 -9.2896 -9.2801 -9.2762 -9.2637 -9.2510 -9.2398 -9.2246 -9.2095 -9.2087 -9.1624 -9.1340 -9.1053 -9.0916 -9.0704 -9.0396 -9.0277 -9.0205 -9.0065 -8.9871 -8.9679 -8.9446 -8.9137 -8.9006 -8.8386 -8.8260 -8.8171 -8.8050 -8.7888 -8.7709 -8.7648 -8.7600 -8.7478 -8.7386 -8.7346 -8.7145 -8.6907 -8.6708 -8.4621 -8.3203 -8.2853 1.1558 1.1932 1.2699 1.2949 1.4203 1.4251 1.4938 1.4995 1.5343 1.5552 1.5951 1.6010 1.6060 1.6272 1.6311 1.6372 1.6602 1.6921 1.7197 1.7862 1.8411 1.8537 1.8977 1.9415 1.9735 1.9972 2.0127 2.0882 2.1088 2.1609 2.1776 2.3934 2.5063 2.5226 2.5344 2.5544 2.5770 2.6151 2.6338 2.6392 2.6749 2.6883 2.7258 2.7380 2.7593 2.7915 2.8450 2.9070 2.9477 3.0115 3.1136 3.1969 3.3800 3.4050 3.4234 3.4317 3.4493 3.4567 3.4743 3.4933 3.5130 3.5298 3.5599 3.5798 3.6082 3.6280 3.6970 3.7212 3.7806 3.8082 3.8711 3.9464 4.0167 4.0311 4.0745 4.0838 4.1314 4.1692 4.2098 4.2566 4.2814 4.3210 4.3570 4.3644 4.4132 4.4309 4.4567 4.4954 4.4990 4.5104 4.5556 4.6047 4.6422 4.6839 4.7084 4.7225 4.9130 4.9670 5.0278 5.0543 5.1296 5.1540 5.1743 5.2005 5.2223 5.2422 5.2667 5.2792 5.3042 5.3244 5.3320 5.3391 5.3483 5.3676 5.3866 5.4167 5.4225 5.4682 5.4775 5.4964 5.5246 5.5655 5.5817 5.5895 5.6131 5.6234 5.6819 5.7128 5.7251 5.7630 5.7828 5.7926 5.7979 5.8117 5.8221 5.8381 5.8718 5.8919 5.9288 6.0058 6.0164 6.0459 6.0569 6.0704 6.0944 6.0952 6.1023 6.1082 6.1168 6.1231 6.1324 6.1493 6.1553 6.1677 6.1791 6.1890 6.2099 6.2537 6.2676 6.3108 6.3324 6.3520 6.3665 6.3803 6.4278 6.4693 6.5033 6.5174 6.5248 6.5341 6.5442 6.5506 6.5613 6.5946 6.6038 6.6074 6.6319 6.6586 6.6798 6.6929 6.7306 6.7477 6.7539 6.7627 6.7845 6.8050 6.8226 6.8482 6.8663 6.8750 6.8848 6.8937 6.9044 6.9179 6.9264 6.9357 6.9773 6.9981 7.0170 7.0645 7.1202 7.1390 7.1667 7.1731 7.1801 7.1941 7.2048 7.2191 7.2422 7.2606 7.2814 7.2949 7.3155 7.3973 7.4461 7.4989 8.7122 8.8375 8.8884 9.5291 9.6795 10.0136 10.0259 14.5722 14.6690 14.7251 14.7317 15.1062 15.1418 15.2105 15.7971 15.8625 15.8993 15.9401 16.4162 16.4290 16.4610 16.4810 16.6559 16.7180 16.7808 16.7909 16.8027 16.8267 16.8975 16.9197 17.0005 17.0870 17.0946 17.1027 17.1214 17.1245 17.1317 17.1595 17.1795 17.1982 17.2046 17.2176 17.2349 17.2710 17.3000 17.3179 17.3317 17.3942 17.4237 17.4872 17.5508 17.6722 17.6767 17.7021 17.7191 17.7409 17.7682 17.7973 17.8426 17.8669 17.9422 18.0077 18.0816 18.1185 18.1381 18.2016 18.2217 18.2663 18.2787 18.2900 18.3135 18.3660 18.4232 18.4569 18.4722 18.5306 18.5592 18.5868 18.6473 18.7254 18.7923 18.9028 18.9900 19.0427 19.0529 19.0815 19.1007 19.1420 19.2012 19.2324 19.2498 19.2659 19.2871 19.3387 19.3692 19.4308 19.4862 19.6318 19.6693 19.7890 19.8250 19.8428 19.8641 19.8940 19.9163 19.9581 20.0158 20.0350 20.0835 20.1354 20.2049 20.2457 20.2639 20.2964 20.3286 20.3886 20.4334 20.4393 20.4847 20.4999 20.5117 20.5279 20.5465 20.5663 20.5865 20.5974 20.6453 20.6596 20.6808 20.7447 20.7696 20.7889 20.8273 20.8633 20.8825 20.8929 20.9069 20.9330 20.9507 20.9692 20.9852 21.0201 21.0769 21.0928 21.1457 21.1884 21.2474 21.2504 21.2878 21.3041 21.3549 21.3899 21.5044 21.5487 21.6135 21.6188 21.6559 21.6986 21.7371 21.7524 21.7743 21.7987 21.8230 21.8407 21.8470 21.8625 21.8726 21.8828 21.9093 21.9269 21.9449 21.9723 21.9814 22.0012 22.0093 22.0194 22.0463 22.0635 22.0884 22.0935 22.0942 22.1362 22.1743 22.1867 22.2384 22.2477 22.2698 22.2999 22.3344 22.3487 22.3850 22.3961 22.4477 22.4845 22.5380 22.5932 22.6723 22.6867 22.7199 22.7554 22.7875 22.7971 22.8180 22.8464 22.8829 22.9434 22.9521 22.9749 23.0007 23.0170 23.0307 23.0770 23.1161 23.1232 23.1428 23.1723 23.2408 23.2976 23.3338 23.4551 23.5148 23.5815 23.5937 23.6725 23.7414 23.8335 23.8672 23.9115 23.9278 23.9843 24.0517 24.0756 24.1177 24.2015 24.2209 24.2671 24.4015 24.4485 24.4931 24.5116 24.5713 24.6820 24.7018 24.7173 24.7723 24.8066 24.8349 24.8699 24.9199 24.9869 25.0484 25.0895 25.1155 25.1612 25.1926 25.2327 25.2462 25.3094 25.3485 25.3732 25.4190 25.5108 25.6375 25.7259 25.8860 25.9731 26.0204 26.1400 26.1526 26.2830 26.4281 26.4742 26.5041 26.5818 26.6488 26.7418 26.7789 26.8004 26.8444 26.9165 26.9526 27.0240 27.0310 27.1564 27.1902 27.2248 27.2813 27.3447 27.3804 27.4711 27.5115 27.5353 27.6145 27.7022 27.7903 27.8164 27.8706 27.9434 28.0743 28.1382 28.1543 28.2567 28.3194 28.3857 28.4491 28.5140 28.5760 28.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9942 0.9906 0.5519 0.3480 0.0608 0.0558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5667 ev ! total energy = -5758.45437320 Ry Harris-Foulkes estimate = -5758.45437310 Ry estimated scf accuracy < 7.9E-09 Ry total all-electron energy = -34564.141615 Ry The total energy is the sum of the following terms: one-electron contribution = -817.90646443 Ry hartree contribution = 841.11860929 Ry xc contribution = -708.32363019 Ry ewald contribution = -2267.88158858 Ry one-center paw contrib. = -2805.43914005 Ry smearing contrib. (-TS) = -0.02215924 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.01 Bohr mag/cell convergence has been achieved in 67 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00201119 -0.00065075 -0.00046646 atom 2 type 2 force = 0.00146595 -0.00008636 -0.00035946 atom 3 type 2 force = 0.00053844 -0.00047534 -0.00008412 atom 4 type 2 force = -0.00017306 -0.00000302 -0.00017316 atom 5 type 2 force = 0.00027983 0.00077098 -0.00195907 atom 6 type 2 force = 0.00061893 0.00062155 -0.00212581 atom 7 type 2 force = -0.00060367 -0.00008840 -0.00182441 atom 8 type 2 force = -0.00020553 -0.00031265 -0.00204089 atom 9 type 2 force = 0.00089098 -0.00037159 0.00024971 atom 10 type 2 force = 0.00113379 -0.00013177 -0.00006465 atom 11 type 2 force = 0.00027604 -0.00002175 0.00006657 atom 12 type 2 force = 0.00040665 0.00003012 -0.00017860 atom 13 type 2 force = 0.00061456 0.00043754 0.00189691 atom 14 type 2 force = 0.00056347 -0.00010674 0.00172660 atom 15 type 2 force = -0.00023268 0.00017887 0.00201450 atom 16 type 2 force = -0.00025875 -0.00048744 0.00199771 atom 17 type 2 force = 0.00068689 0.00038201 -0.00152188 atom 18 type 2 force = 0.00051077 0.00007942 -0.00165770 atom 19 type 2 force = 0.00001927 0.00025831 -0.00123116 atom 20 type 2 force = -0.00012348 -0.00003390 -0.00131243 atom 21 type 2 force = -0.00011075 0.00050260 -0.00001227 atom 22 type 2 force = -0.00009359 -0.00001938 0.00025122 atom 23 type 2 force = -0.00127969 0.00015143 0.00025080 atom 24 type 2 force = -0.00102953 -0.00029515 0.00005772 atom 25 type 2 force = -0.00067616 -0.00047099 0.00041796 atom 26 type 2 force = -0.00131070 -0.00014756 0.00057851 atom 27 type 2 force = 0.00082710 -0.00018007 0.00006043 atom 28 type 2 force = 0.00015776 0.00027893 0.00053998 atom 29 type 2 force = -0.00003417 0.00066465 0.00163315 atom 30 type 2 force = 0.00057479 0.00036681 0.00152619 atom 31 type 2 force = -0.00052814 0.00008902 0.00140436 atom 32 type 2 force = 0.00003702 -0.00018525 0.00129333 atom 33 type 2 force = -0.00212313 0.00046479 0.00017526 atom 34 type 2 force = -0.00145134 0.00003807 0.00024760 atom 35 type 2 force = -0.00063413 0.00021399 0.00007977 atom 36 type 1 force = 0.00021678 -0.00030689 0.00064308 atom 37 type 2 force = 0.00100045 -0.00002441 -0.00015984 atom 38 type 2 force = 0.00090029 -0.00035988 0.00014249 atom 39 type 2 force = -0.00013266 -0.00023168 -0.00033887 atom 40 type 2 force = -0.00032359 -0.00069962 -0.00012456 atom 41 type 2 force = -0.00059351 0.00008753 -0.00007599 atom 42 type 2 force = -0.00009332 0.00014791 -0.00012680 atom 43 type 2 force = -0.00081431 0.00015316 0.00032601 atom 44 type 2 force = -0.00032457 0.00020449 0.00007859 atom 45 type 2 force = -0.00065446 -0.00038075 -0.00013663 atom 46 type 2 force = -0.00087368 0.00019873 -0.00012579 atom 47 type 2 force = 0.00033621 -0.00046857 -0.00033577 atom 48 type 2 force = 0.00005952 0.00013442 -0.00023428 atom 49 type 3 force = 0.00067930 0.00044846 -0.00004886 atom 50 type 3 force = 0.00095893 0.00039342 -0.00003774 atom 51 type 3 force = -0.00005081 0.00023014 -0.00004850 atom 52 type 3 force = 0.00010407 0.00004773 0.00016246 atom 53 type 3 force = 0.00045562 0.00013894 0.00020168 atom 54 type 3 force = 0.00109512 -0.00014740 -0.00000561 atom 55 type 3 force = -0.00004329 -0.00011473 -0.00005772 atom 56 type 3 force = 0.00017786 -0.00073860 0.00010825 atom 57 type 3 force = -0.00005517 -0.00003491 -0.00025998 atom 58 type 3 force = 0.00018215 0.00008320 -0.00016595 atom 59 type 3 force = -0.00147848 -0.00024852 0.00105329 atom 60 type 3 force = -0.00114160 -0.00004005 0.00065125 atom 61 type 3 force = 0.00019872 0.00014017 -0.00041545 atom 62 type 3 force = 0.00030660 -0.00001492 -0.00033902 atom 63 type 3 force = -0.00014800 0.00012108 0.00009558 atom 64 type 3 force = -0.00008267 -0.00015717 -0.00020800 atom 65 type 3 force = 0.00012413 0.00031149 0.00216267 atom 66 type 3 force = 0.00037738 0.00035549 0.00193501 atom 67 type 3 force = 0.00010494 0.00010299 0.00208169 atom 68 type 3 force = 0.00010237 0.00027252 0.00228816 atom 69 type 3 force = 0.00139951 -0.00017311 -0.00002030 atom 70 type 3 force = 0.00094274 -0.00007018 0.00011763 atom 71 type 3 force = 0.00058279 -0.00010239 -0.00015808 atom 72 type 3 force = 0.00014048 -0.00008477 -0.00013574 atom 73 type 3 force = 0.00035949 -0.00033337 0.00016859 atom 74 type 3 force = 0.00020021 0.00033546 0.00005192 atom 75 type 3 force = -0.00009257 -0.00069269 0.00010535 atom 76 type 3 force = -0.00019842 -0.00034641 -0.00004129 atom 77 type 3 force = -0.00043404 0.00036739 -0.00005380 atom 78 type 3 force = 0.00001263 -0.00010035 -0.00016130 atom 79 type 3 force = -0.00127606 -0.00002825 0.00014787 atom 80 type 3 force = -0.00082977 -0.00041465 -0.00006851 atom 81 type 3 force = 0.00130987 0.00058203 -0.00234274 atom 82 type 3 force = 0.00129083 0.00075068 -0.00251851 atom 83 type 3 force = 0.00004004 0.00037430 -0.00187291 atom 84 type 3 force = 0.00001940 0.00047517 -0.00200451 atom 85 type 3 force = 0.00003863 -0.00004509 -0.00003034 atom 86 type 3 force = 0.00005114 -0.00021365 -0.00028472 atom 87 type 3 force = -0.00019285 -0.00024382 0.00001919 atom 88 type 3 force = -0.00027879 -0.00026253 -0.00014243 atom 89 type 3 force = -0.00170190 0.00041297 0.00010560 atom 90 type 3 force = -0.00122257 0.00004002 0.00002550 atom 91 type 3 force = -0.00059138 0.00048881 -0.00002823 atom 92 type 3 force = -0.00007076 0.00006157 -0.00005939 atom 93 type 3 force = -0.00017400 0.00083634 0.00197956 atom 94 type 3 force = 0.00050335 0.00015554 0.00168954 atom 95 type 3 force = -0.00113802 0.00067860 0.00242413 atom 96 type 3 force = -0.00044256 0.00000649 0.00221226 atom 97 type 3 force = 0.00007139 -0.00005092 -0.00002506 atom 98 type 3 force = 0.00002304 -0.00000567 0.00008930 atom 99 type 3 force = -0.00060869 -0.00041919 -0.00011932 atom 100 type 3 force = -0.00070700 -0.00055990 -0.00006936 atom 101 type 3 force = -0.00012929 -0.00001395 0.00193453 atom 102 type 3 force = 0.00000305 -0.00036965 0.00228419 atom 103 type 3 force = -0.00087382 -0.00026579 0.00213736 atom 104 type 3 force = -0.00071485 -0.00063097 0.00236396 atom 105 type 3 force = -0.00077616 -0.00014154 -0.00020468 atom 106 type 3 force = -0.00052318 -0.00033088 -0.00007493 atom 107 type 3 force = -0.00013467 -0.00005744 -0.00008710 atom 108 type 3 force = 0.00010310 -0.00011533 0.00008698 atom 109 type 3 force = 0.00151871 -0.00021833 -0.00085450 atom 110 type 3 force = 0.00136121 0.00011467 -0.00093611 atom 111 type 3 force = -0.00028386 -0.00017761 0.00015291 atom 112 type 3 force = -0.00016766 -0.00003004 -0.00008402 atom 113 type 3 force = 0.00034407 0.00046256 -0.00162649 atom 114 type 3 force = 0.00049103 0.00017494 -0.00186518 atom 115 type 3 force = -0.00046797 0.00006076 -0.00179738 atom 116 type 3 force = -0.00027699 -0.00023011 -0.00191155 atom 117 type 3 force = 0.00043046 -0.00011748 -0.00186386 atom 118 type 3 force = 0.00083079 -0.00025006 -0.00234342 atom 119 type 3 force = 0.00025016 -0.00012062 -0.00203684 atom 120 type 3 force = 0.00067447 -0.00022634 -0.00241483 The non-local contrib. to forces atom 1 type 2 force = -0.00484005 -0.02358175 0.04167162 atom 2 type 2 force = 0.02547753 0.00228932 0.04199131 atom 3 type 2 force = -0.01427467 0.01765855 0.04245618 atom 4 type 2 force = -0.00018246 -0.00026995 0.05011412 atom 5 type 2 force = -0.00247533 -0.00169534 0.03166178 atom 6 type 2 force = -0.00105644 0.00433540 0.03095365 atom 7 type 2 force = -0.00067708 -0.00003716 0.04213130 atom 8 type 2 force = 0.00447114 -0.00154594 0.03136978 atom 9 type 2 force = 0.01806115 0.01423063 0.07822082 atom 10 type 2 force = 0.00226187 0.00006821 0.04483190 atom 11 type 2 force = -0.02231863 0.00732709 0.07853977 atom 12 type 2 force = 0.00434338 -0.02516914 0.07847840 atom 13 type 2 force = 0.00234678 0.00257078 -0.04611818 atom 14 type 2 force = 0.00128958 0.00097311 -0.05140929 atom 15 type 2 force = -0.00127231 0.00070966 -0.04529375 atom 16 type 2 force = -0.00034254 -0.00266397 -0.04575817 atom 17 type 2 force = 0.00281602 0.00038858 0.03574765 atom 18 type 2 force = 0.00032962 0.00071520 0.04288993 atom 19 type 2 force = -0.00102368 0.00189324 0.03511270 atom 20 type 2 force = -0.00107645 -0.00206616 0.03525710 atom 21 type 2 force = 0.03894488 0.00445677 0.05938965 atom 22 type 2 force = -0.01582455 -0.03554707 0.06014453 atom 23 type 2 force = -0.00372386 -0.00057811 0.14700946 atom 24 type 2 force = -0.02603537 0.03019759 0.06120002 atom 25 type 2 force = -0.00464489 -0.00745463 0.04792005 atom 26 type 2 force = 0.00493788 0.00017169 0.04792684 atom 27 type 2 force = -0.00209310 0.00546805 0.04676881 atom 28 type 2 force = -0.00141500 -0.00018287 0.04342143 atom 29 type 2 force = -0.02866551 -0.01063468 -0.04896030 atom 30 type 2 force = 0.00395764 0.03111844 -0.04901073 atom 31 type 2 force = -0.00095966 0.00073324 -0.04864681 atom 32 type 2 force = 0.02592114 -0.01826761 -0.04890528 atom 33 type 2 force = 0.00255268 -0.00075707 -0.05429545 atom 34 type 2 force = -0.00643059 0.00643839 -0.05451778 atom 35 type 2 force = -0.00548797 -0.00549265 -0.05461753 atom 36 type 1 force = -0.01952442 0.02220254 -0.04923386 atom 37 type 2 force = -0.03163684 0.01929999 -0.01334042 atom 38 type 2 force = 0.00192822 -0.00015418 -0.01508451 atom 39 type 2 force = -0.00019797 -0.03968124 -0.01230418 atom 40 type 2 force = 0.03394896 0.01929329 -0.01254788 atom 41 type 2 force = 0.03170006 0.00869196 -0.06109808 atom 42 type 2 force = -0.00839430 -0.03128707 -0.06052047 atom 43 type 2 force = -0.00004263 -0.00007988 -0.05211770 atom 44 type 2 force = -0.02297432 0.02318344 -0.06112724 atom 45 type 2 force = -0.00862196 -0.00886126 -0.05606868 atom 46 type 2 force = 0.00929159 -0.00077623 -0.05628581 atom 47 type 2 force = -0.00473816 0.01033427 -0.05609908 atom 48 type 2 force = -0.00019347 0.00067449 -0.05591055 atom 49 type 3 force = -0.05841743 -0.02210563 -0.00622423 atom 50 type 3 force = -0.01231957 -0.02749862 0.00875350 atom 51 type 3 force = -0.01740031 0.02536771 0.01288529 atom 52 type 3 force = 0.07333891 -0.03787441 0.01056950 atom 53 type 3 force = -0.04058532 -0.00862900 -0.01538622 atom 54 type 3 force = 0.04698618 -0.04048516 0.02602555 atom 55 type 3 force = -0.06985129 -0.05472013 0.20385515 atom 56 type 3 force = 0.00814314 0.01591735 0.02029292 atom 57 type 3 force = -0.02695605 -0.00437811 0.01387498 atom 58 type 3 force = -0.05638542 0.00369685 0.05799006 atom 59 type 3 force = 0.02519334 -0.03635453 -0.00707838 atom 60 type 3 force = -0.03705210 -0.08866057 -0.07662774 atom 61 type 3 force = 0.02845638 -0.05011581 0.05760705 atom 62 type 3 force = 0.09519409 0.01021984 -0.07445770 atom 63 type 3 force = 0.01670396 0.04021129 -0.00578692 atom 64 type 3 force = 0.01872615 -0.02122325 0.01545638 atom 65 type 3 force = 0.01051111 -0.05614573 -0.01343572 atom 66 type 3 force = 0.01667002 -0.03655195 0.00804852 atom 67 type 3 force = 0.01501522 -0.04584929 0.00901554 atom 68 type 3 force = 0.01031896 -0.04490068 0.01466611 atom 69 type 3 force = -0.03138817 0.00550101 0.01274607 atom 70 type 3 force = -0.04447157 0.00497468 -0.02458507 atom 71 type 3 force = -0.03591790 -0.00090367 -0.01274245 atom 72 type 3 force = -0.02278554 0.01998721 -0.01504810 atom 73 type 3 force = 0.02904872 -0.00017885 0.00403505 atom 74 type 3 force = -0.00652315 0.08075095 0.01291397 atom 75 type 3 force = -0.01692887 -0.02826570 0.01017163 atom 76 type 3 force = 0.04496887 -0.04483887 -0.00902012 atom 77 type 3 force = -0.05760915 0.07594736 -0.07177768 atom 78 type 3 force = 0.00840326 0.02647082 0.01580469 atom 79 type 3 force = -0.04368823 -0.00578209 -0.00130255 atom 80 type 3 force = 0.02981199 0.04633321 0.06163861 atom 81 type 3 force = 0.03654808 0.00868422 -0.01641306 atom 82 type 3 force = 0.04212390 0.00782991 -0.01321260 atom 83 type 3 force = 0.03873018 0.01198080 -0.01028066 atom 84 type 3 force = 0.03252362 0.01207563 -0.01473063 atom 85 type 3 force = -0.01811761 0.08036948 0.20332597 atom 86 type 3 force = -0.05852717 -0.02207835 0.02904378 atom 87 type 3 force = 0.01138365 -0.01817831 0.02025157 atom 88 type 3 force = 0.01015115 0.03563788 -0.01401189 atom 89 type 3 force = 0.01371882 -0.03256575 -0.01168185 atom 90 type 3 force = 0.00717584 -0.03156516 0.01041607 atom 91 type 3 force = 0.01587252 -0.04112706 -0.02866722 atom 92 type 3 force = -0.00594442 -0.02987975 -0.01435246 atom 93 type 3 force = 0.02148516 0.03255946 0.00629300 atom 94 type 3 force = 0.03059537 0.03162262 0.01358845 atom 95 type 3 force = 0.03090351 0.03581745 0.00545270 atom 96 type 3 force = 0.04340093 0.03631399 -0.01675282 atom 97 type 3 force = 0.03129755 0.00948054 -0.01155379 atom 98 type 3 force = 0.02351035 0.02582851 0.01322418 atom 99 type 3 force = 0.01918193 0.03289345 -0.01208145 atom 100 type 3 force = 0.02691163 0.03551693 -0.02800838 atom 101 type 3 force = -0.04184503 0.01178259 0.01489578 atom 102 type 3 force = -0.05174544 0.01828845 -0.01301559 atom 103 type 3 force = -0.04543553 0.01174801 0.00866551 atom 104 type 3 force = -0.03951903 0.00720542 0.00895129 atom 105 type 3 force = 0.02940028 0.00185012 0.01242781 atom 106 type 3 force = -0.01254104 0.02701282 0.00847265 atom 107 type 3 force = -0.06912191 -0.04055054 0.01510949 atom 108 type 3 force = 0.01502457 0.06347022 -0.00749090 atom 109 type 3 force = -0.02217349 -0.00035912 0.02125995 atom 110 type 3 force = 0.01097417 0.06551267 0.02955868 atom 111 type 3 force = 0.02707371 -0.02788754 -0.01389669 atom 112 type 3 force = 0.07819034 -0.02665233 0.20195427 atom 113 type 3 force = -0.02477977 0.02351064 -0.01412025 atom 114 type 3 force = -0.02325937 0.03009314 -0.01192365 atom 115 type 3 force = -0.02642688 0.02543040 -0.01390374 atom 116 type 3 force = -0.02927179 0.02856210 -0.00922435 atom 117 type 3 force = -0.01165920 -0.04073036 -0.00968311 atom 118 type 3 force = -0.01409130 -0.03720421 -0.01132100 atom 119 type 3 force = -0.00885738 -0.03532342 -0.01509954 atom 120 type 3 force = -0.01038013 -0.03291963 -0.01564593 The ionic contribution to forces atom 1 type 2 force = -0.06091919 -0.09695952 0.02224622 atom 2 type 2 force = 0.11781598 -0.02318655 0.02469269 atom 3 type 2 force = -0.03931456 0.10439130 0.02609148 atom 4 type 2 force = -0.00001605 -0.00162950 1.25187358 atom 5 type 2 force = -0.02223466 -0.13537036 -1.19254707 atom 6 type 2 force = -0.10583064 0.10161008 -1.19543243 atom 7 type 2 force = -0.00879016 -0.00385372 -1.02809657 atom 8 type 2 force = 0.13528843 0.03932075 -1.19434702 atom 9 type 2 force = -1.99450502 -1.03403384 -1.40002754 atom 10 type 2 force = 0.01520752 0.00242303 -0.97714335 atom 11 type 2 force = 1.89957253 -1.22794011 -1.40562584 atom 12 type 2 force = 0.09810439 2.24643520 -1.40383835 atom 13 type 2 force = -0.15374479 -0.10022144 -0.01441166 atom 14 type 2 force = 0.01023545 0.00550498 0.19223048 atom 15 type 2 force = 0.17373477 -0.08903138 -0.01117374 atom 16 type 2 force = -0.02289104 0.18949069 -0.01211032 atom 17 type 2 force = -0.07016875 -0.03189391 -0.47243996 atom 18 type 2 force = 0.00555175 0.00605696 -0.50840343 atom 19 type 2 force = 0.06776096 -0.04610452 -0.47653439 atom 20 type 2 force = -0.00213562 0.08297351 -0.47694702 atom 21 type 2 force = 0.34688140 -1.73936028 0.74122729 atom 22 type 2 force = -1.67831860 0.57863834 0.73979456 atom 23 type 2 force = -0.01742850 -0.00389441 0.27552621 atom 24 type 2 force = 1.32544038 1.16693293 0.74967068 atom 25 type 2 force = 0.02598810 -0.03864586 -1.33579299 atom 26 type 2 force = 0.00627262 0.04061084 -1.33709726 atom 27 type 2 force = -0.03939688 -0.01192475 -1.34066980 atom 28 type 2 force = -0.01094635 -0.00370123 -3.47226335 atom 29 type 2 force = -0.09897825 -1.03155753 -0.61249003 atom 30 type 2 force = -0.84329368 0.61270099 -0.61452361 atom 31 type 2 force = -0.01002365 0.00056950 -0.07051006 atom 32 type 2 force = 0.95251892 0.43171411 -0.61776454 atom 33 type 2 force = 0.03088122 -0.11881106 0.48881400 atom 34 type 2 force = 0.07241530 0.09689013 0.48736279 atom 35 type 2 force = -0.12826834 0.02066950 0.48897425 atom 36 type 1 force = -0.04378440 -0.01920093 3.87650220 atom 37 type 2 force = -1.34083362 -0.47294451 2.19535284 atom 38 type 2 force = 0.01363103 0.00309732 1.34700617 atom 39 type 2 force = 1.08659613 -0.94623946 2.20492577 atom 40 type 2 force = 0.25965865 1.41163087 2.19942215 atom 41 type 2 force = 0.15250636 -0.18155295 1.38704233 atom 42 type 2 force = -0.22793528 -0.03018288 1.39158605 atom 43 type 2 force = -0.00677958 -0.00344221 1.15629889 atom 44 type 2 force = 0.08247859 0.21497893 1.39202201 atom 45 type 2 force = -0.04164261 -0.02781873 0.64098340 atom 46 type 2 force = 0.03571923 -0.01532974 0.63944003 atom 47 type 2 force = -0.00710571 0.04132315 0.64060335 atom 48 type 2 force = -0.00007535 0.00070434 0.66511361 atom 49 type 3 force = -0.24522113 -0.89697704 -1.90602728 atom 50 type 3 force = -0.20788279 1.53632444 -1.18065773 atom 51 type 3 force = 1.21363343 0.43134754 -1.26364243 atom 52 type 3 force = 3.27166261 6.46904825 -7.31734402 atom 53 type 3 force = -4.26639078 1.00023250 1.09075837 atom 54 type 3 force = -0.70634319 -0.12321198 0.44111268 atom 55 type 3 force = 10.08773203 0.58515595 3.36161513 atom 56 type 3 force = -0.69831830 2.43735772 0.61314851 atom 57 type 3 force = 1.50809147 -0.89930208 4.36943683 atom 58 type 3 force = 0.05641487 2.00776109 2.20404330 atom 59 type 3 force = 0.19056789 0.92022314 1.55111134 atom 60 type 3 force = 0.98579866 1.49968440 1.72408137 atom 61 type 3 force = -1.74681124 -0.94693513 2.19699249 atom 62 type 3 force = -1.77912485 0.12217980 1.70349953 atom 63 type 3 force = -0.91160851 -0.28569198 1.53714551 atom 64 type 3 force = 0.00381264 1.75023524 4.36786209 atom 65 type 3 force = -0.94493610 0.35198946 -2.54741241 atom 66 type 3 force = -0.90100667 1.28863168 -1.24393094 atom 67 type 3 force = -0.39452289 0.95375737 -1.31298670 atom 68 type 3 force = -0.20832458 1.66315186 -1.66625916 atom 69 type 3 force = 1.26061640 -0.13147219 0.75974781 atom 70 type 3 force = 1.07612890 -0.02000361 0.88409590 atom 71 type 3 force = 1.24402333 0.14086494 0.80719376 atom 72 type 3 force = 1.43148130 -0.03693698 1.25565207 atom 73 type 3 force = -1.18392378 -0.95461329 -1.17162830 atom 74 type 3 force = -7.23058263 -0.37073322 -7.29821199 atom 75 type 3 force = -0.99605984 0.82682865 -1.25396540 atom 76 type 3 force = 0.92629182 0.22371669 -1.91119166 atom 77 type 3 force = 0.80753016 -1.59992440 1.70355721 atom 78 type 3 force = -1.51356671 -0.86210773 4.35352328 atom 79 type 3 force = 0.67005623 -0.64611104 1.53095250 atom 80 type 3 force = 1.69741713 -1.06065426 2.20791473 atom 81 type 3 force = -1.30347563 -0.06531484 -0.43075118 atom 82 type 3 force = -1.17140057 0.02696833 -0.42951416 atom 83 type 3 force = -1.14005244 -0.14007231 -0.60962882 atom 84 type 3 force = -1.28605001 0.12506863 -0.46578028 atom 85 type 3 force = -4.49686990 -8.97581221 3.33501045 atom 86 type 3 force = 0.26391458 0.70142246 0.43046009 atom 87 type 3 force = 2.45472463 -0.63881923 0.61281066 atom 88 type 3 force = 2.98963690 3.23345199 1.08329424 atom 89 type 3 force = -0.76500319 1.01682396 0.81283028 atom 90 type 3 force = -0.50831648 1.13485974 0.77114868 atom 91 type 3 force = -0.50742733 0.93045434 0.88698058 atom 92 type 3 force = -0.69161164 1.26048514 1.25642114 atom 93 type 3 force = -0.63081958 -1.42056418 -1.23848078 atom 94 type 3 force = -1.31960628 -0.99651608 -1.67268593 atom 95 type 3 force = -0.66188183 -0.80990583 -1.30497410 atom 96 type 3 force = 0.17121140 -1.00539888 -2.54795310 atom 97 type 3 force = -0.73609432 -1.22076108 1.24832071 atom 98 type 3 force = -0.72342763 -0.99323603 0.76409046 atom 99 type 3 force = -0.51604758 -1.16539825 0.80425304 atom 100 type 3 force = -0.56764587 -0.91579715 0.88520945 atom 101 type 3 force = 1.54206587 -0.66032952 -1.67361865 atom 102 type 3 force = 0.76463011 0.65388065 -2.55035147 atom 103 type 3 force = 1.00659096 -0.15407005 -1.31376503 atom 104 type 3 force = 1.55672647 0.14291994 -1.24145832 atom 105 type 3 force = -0.24343663 -1.27817390 -1.26209437 atom 106 type 3 force = 1.42056007 -0.56928965 -1.18453501 atom 107 type 3 force = 3.93589530 -6.10298859 -7.31429787 atom 108 type 3 force = -0.67084819 0.68202954 -1.90619777 atom 109 type 3 force = -1.75895749 -1.82069733 0.60265591 atom 110 type 3 force = 0.50244143 -0.56599916 0.42444667 atom 111 type 3 force = 1.28766397 -4.23095876 1.09196397 atom 112 type 3 force = -5.56636299 8.41851172 3.35328145 atom 113 type 3 force = 0.54486224 -1.15873401 -0.46272275 atom 114 type 3 force = 0.58133733 -1.02832877 -0.42183238 atom 115 type 3 force = 0.70513916 -1.10741920 -0.42495626 atom 116 type 3 force = 0.67782508 -0.92672838 -0.61343101 atom 117 type 3 force = 0.46252502 1.06612949 -0.60955708 atom 118 type 3 force = 0.63503506 1.01270635 -0.42804879 atom 119 type 3 force = 0.74122145 1.04321919 -0.46736875 atom 120 type 3 force = 0.58579525 1.16473005 -0.43397300 The local contribution to forces atom 1 type 2 force = 0.06733759 0.11783799 -0.06214024 atom 2 type 2 force = -0.13960789 0.02096687 -0.06477143 atom 3 type 2 force = 0.05291860 -0.12098613 -0.06630483 atom 4 type 2 force = 0.00000790 0.00186923 -1.29898380 atom 5 type 2 force = 0.02472775 0.13767721 1.16023164 atom 6 type 2 force = 0.10741922 -0.10488912 1.16359262 atom 7 type 2 force = 0.00880211 0.00379510 0.98643693 atom 8 type 2 force = -0.13953039 -0.03826020 1.16221270 atom 9 type 2 force = 1.97885717 1.02084660 1.32766907 atom 10 type 2 force = -0.01612937 -0.00261674 0.93470367 atom 11 type 2 force = -1.87905116 1.22111451 1.33280473 atom 12 type 2 force = -0.10149663 -2.22350257 1.33083335 atom 13 type 2 force = 0.15226429 0.09835266 0.05984681 atom 14 type 2 force = -0.01085137 -0.00649851 -0.14219451 atom 15 type 2 force = -0.17286317 0.08858713 0.05597646 atom 16 type 2 force = 0.02294497 -0.18761186 0.05731972 atom 17 type 2 force = 0.06827471 0.03189316 0.43691376 atom 18 type 2 force = -0.00534609 -0.00662727 0.46618324 atom 19 type 2 force = -0.06677765 0.04464359 0.44187538 atom 20 type 2 force = 0.00296493 -0.08110068 0.44207317 atom 21 type 2 force = -0.38209916 1.73575062 -0.79656393 atom 22 type 2 force = 1.69240385 -0.54656159 -0.79555503 atom 23 type 2 force = 0.01954269 0.00457764 -0.41039529 atom 24 type 2 force = -1.30289792 -1.19439447 -0.80658769 atom 25 type 2 force = -0.02241418 0.04488331 1.29115082 atom 26 type 2 force = -0.01202874 -0.04085731 1.29261097 atom 27 type 2 force = 0.04205280 0.00678497 1.29672092 atom 28 type 2 force = 0.01237383 0.00414635 3.43237773 atom 29 type 2 force = 0.12499969 1.04198646 0.66017599 atom 30 type 2 force = 0.84036103 -0.64068220 0.66214825 atom 31 type 2 force = 0.01036673 -0.00114888 0.11762331 atom 32 type 2 force = -0.97613653 -0.41534863 0.66506188 atom 33 type 2 force = -0.03531433 0.12002915 -0.43780337 atom 34 type 2 force = -0.06808744 -0.10273710 -0.43607896 atom 35 type 2 force = 0.13267681 -0.01551129 -0.43776974 atom 36 type 1 force = 0.06363960 -0.00325010 -3.82667394 atom 37 type 2 force = 1.37021755 0.45558489 -2.18179849 atom 38 type 2 force = -0.01448322 -0.00332057 -1.33147620 atom 39 type 2 force = -1.08654663 0.98165449 -2.19249969 atom 40 type 2 force = -0.29047823 -1.42965185 -2.18656038 atom 41 type 2 force = -0.18175690 0.17392903 -1.33012735 atom 42 type 2 force = 0.23555326 0.05854807 -1.33524211 atom 43 type 2 force = 0.00600440 0.00366952 -1.10708499 atom 44 type 2 force = -0.06215527 -0.23580323 -1.33492142 atom 45 type 2 force = 0.04877197 0.03545042 -0.58858540 atom 46 type 2 force = -0.04497854 0.01621477 -0.58683886 atom 47 type 2 force = 0.01174036 -0.05112235 -0.58838830 atom 48 type 2 force = 0.00031622 -0.00118287 -0.61296812 atom 49 type 3 force = 0.30401339 0.91950517 1.91216252 atom 50 type 3 force = 0.22113977 -1.50852001 1.17191938 atom 51 type 3 force = -1.19635244 -0.45622098 1.25081232 atom 52 type 3 force = -3.34447552 -6.43132411 7.30709480 atom 53 type 3 force = 4.30710721 -0.99139869 -1.07534144 atom 54 type 3 force = 0.66067885 0.16334981 -0.46695624 atom 55 type 3 force = -10.01821008 -0.53085277 -3.56430444 atom 56 type 3 force = 0.69031019 -2.45386532 -0.63324844 atom 57 type 3 force = -1.48134328 0.90368365 -4.38344106 atom 58 type 3 force = -0.00015429 -2.01125093 -2.26177725 atom 59 type 3 force = -0.21702678 -0.88426235 -1.54302560 atom 60 type 3 force = -0.95009392 -1.41157826 -1.64733083 atom 61 type 3 force = 1.71862420 0.99686461 -2.25459434 atom 62 type 3 force = 1.68477397 -0.13234092 -1.62990737 atom 63 type 3 force = 0.89474577 0.24588489 -1.53131295 atom 64 type 3 force = -0.02256100 -1.72932746 -4.38338698 atom 65 type 3 force = 0.93455968 -0.29581434 2.56295593 atom 66 type 3 force = 0.88476918 -1.25187066 1.23789851 atom 67 type 3 force = 0.37965793 -0.90802033 1.30614467 atom 68 type 3 force = 0.19812033 -1.61816883 1.65402547 atom 69 type 3 force = -1.22790756 0.12584160 -0.77240918 atom 70 type 3 force = -1.03088749 0.01499603 -0.85954995 atom 71 type 3 force = -1.20764256 -0.14007374 -0.79469244 atom 72 type 3 force = -1.40858633 0.01700056 -1.24084279 atom 73 type 3 force = 1.15532697 0.95444776 1.16778105 atom 74 type 3 force = 7.23726018 0.29078588 7.28552493 atom 75 type 3 force = 1.01267875 -0.79945480 1.24398443 atom 76 type 3 force = -0.97130266 -0.17952042 1.92012159 atom 77 type 3 force = -0.75070107 1.52476234 -1.63233548 atom 78 type 3 force = 1.50527420 0.83566151 -4.36934394 atom 79 type 3 force = -0.62790319 0.65171715 -1.52951845 atom 80 type 3 force = -1.72782152 1.01410174 -2.26917967 atom 81 type 3 force = 1.26838004 0.05727674 0.44467766 atom 82 type 3 force = 1.13075302 -0.03398322 0.44009499 atom 83 type 3 force = 1.10151029 0.12855187 0.61794851 atom 84 type 3 force = 1.25364967 -0.13658112 0.47837944 atom 85 type 3 force = 4.51486963 8.89574657 -3.53714704 atom 86 type 3 force = -0.20560786 -0.67966374 -0.45958244 atom 87 type 3 force = -2.46613932 0.65669607 -0.63296070 atom 88 type 3 force = -2.99986996 -3.26913498 -1.06958959 atom 89 type 3 force = 0.74959681 -0.98395757 -0.80111386 atom 90 type 3 force = 0.49988517 -1.10337347 -0.78145054 atom 91 type 3 force = 0.49100081 -0.88901104 -0.85852652 atom 92 type 3 force = 0.69738097 -1.23064218 -1.24222500 atom 93 type 3 force = 0.60924995 1.38897086 1.23423776 atom 94 type 3 force = 1.28966389 0.96515801 1.66092024 atom 95 type 3 force = 0.62998037 0.77492345 1.30201594 atom 96 type 3 force = -0.21481834 0.96923496 2.56683863 atom 97 type 3 force = 0.70502155 1.21118729 -1.23686779 atom 98 type 3 force = 0.70004924 0.96747083 -0.77711624 atom 99 type 3 force = 0.49631675 1.13220335 -0.79237094 atom 100 type 3 force = 0.54014531 0.87984809 -0.85745332 atom 101 type 3 force = -1.50051157 0.64860989 1.66080025 atom 102 type 3 force = -0.71312220 -0.67241726 2.56560120 atom 103 type 3 force = -0.96223903 0.14213539 1.30732601 atom 104 type 3 force = -1.51808372 -0.15071232 1.23496403 atom 105 type 3 force = 0.21349705 1.27610923 1.24956195 atom 106 type 3 force = -1.40857554 0.54203093 1.17603726 atom 107 type 3 force = -3.86730462 6.14324668 7.29930030 atom 108 type 3 force = 0.65608922 -0.74531974 1.91373390 atom 109 type 3 force = 1.78251830 1.82072187 -0.62469423 atom 110 type 3 force = -0.51198480 0.50090697 -0.45474040 atom 111 type 3 force = -1.31491591 4.25837690 -1.07807587 atom 112 type 3 force = 5.48837421 -8.39191980 -3.55411442 atom 113 type 3 force = -0.51984614 1.13575149 0.47510071 atom 114 type 3 force = -0.55768360 0.99851408 0.43179514 atom 115 type 3 force = -0.67930480 1.08211745 0.43694356 atom 116 type 3 force = -0.64897672 0.89802620 0.62066250 atom 117 type 3 force = -0.45045210 -1.02569660 0.61729294 atom 118 type 3 force = -0.62013799 -0.97590876 0.43692840 atom 119 type 3 force = -0.73211417 -1.00815880 0.48030200 atom 120 type 3 force = -0.57474362 -1.13215636 0.44706415 The core correction contribution to forces atom 1 type 2 force = 0.00043209 0.00205186 -0.00224204 atom 2 type 2 force = -0.00222159 -0.00015646 -0.00227139 atom 3 type 2 force = 0.00120885 -0.00154000 -0.00232505 atom 4 type 2 force = 0.00001751 0.00002759 -0.00317198 atom 5 type 2 force = 0.00026148 0.00015863 -0.00130291 atom 6 type 2 force = 0.00008484 -0.00043549 -0.00123738 atom 7 type 2 force = 0.00006089 0.00000733 -0.00229445 atom 8 type 2 force = -0.00043473 0.00017271 -0.00127430 atom 9 type 2 force = -0.00152785 -0.00141370 -0.00561910 atom 10 type 2 force = -0.00020752 -0.00000836 -0.00245876 atom 11 type 2 force = 0.00207566 -0.00052165 -0.00565335 atom 12 type 2 force = -0.00054480 0.00226963 -0.00565474 atom 13 type 2 force = -0.00025303 -0.00026461 0.00258225 atom 14 type 2 force = -0.00011095 -0.00008676 0.00310084 atom 15 type 2 force = 0.00016738 -0.00008742 0.00250748 atom 16 type 2 force = 0.00002972 0.00029811 0.00254773 atom 17 type 2 force = -0.00023763 -0.00000709 -0.00173939 atom 18 type 2 force = -0.00002521 -0.00006609 -0.00232479 atom 19 type 2 force = 0.00006067 -0.00017494 -0.00168129 atom 20 type 2 force = 0.00012285 0.00016098 -0.00169203 atom 21 type 2 force = -0.00383653 -0.00035129 -0.00406651 atom 22 type 2 force = 0.00164028 0.00345242 -0.00413603 atom 23 type 2 force = 0.00032828 0.00004757 -0.01189289 atom 24 type 2 force = 0.00246642 -0.00303412 -0.00423035 atom 25 type 2 force = 0.00039405 0.00074605 -0.00286088 atom 26 type 2 force = -0.00049290 -0.00007351 -0.00286184 atom 27 type 2 force = 0.00026326 -0.00050785 -0.00276030 atom 28 type 2 force = 0.00014341 0.00001466 -0.00299674 atom 29 type 2 force = 0.00261006 0.00087116 0.00290499 atom 30 type 2 force = -0.00045101 -0.00277382 0.00291151 atom 31 type 2 force = 0.00008758 -0.00006439 0.00293725 atom 32 type 2 force = -0.00226636 0.00171593 0.00290063 atom 33 type 2 force = -0.00024514 0.00000214 0.00345749 atom 34 type 2 force = 0.00064911 -0.00055483 0.00348063 atom 35 type 2 force = 0.00044591 0.00054894 0.00349049 atom 36 type 1 force = 0.00000066 -0.00000017 0.00000559 atom 37 type 2 force = 0.00324501 -0.00196648 -0.00037470 atom 38 type 2 force = -0.00017708 0.00001507 -0.00030422 atom 39 type 2 force = 0.00002089 0.00403642 -0.00046621 atom 40 type 2 force = -0.00345400 -0.00196778 -0.00044096 atom 41 type 2 force = -0.00304401 -0.00098451 0.00411170 atom 42 type 2 force = 0.00067917 0.00307142 0.00405294 atom 43 type 2 force = 0.00000252 0.00000593 0.00323188 atom 44 type 2 force = 0.00232926 -0.00215448 0.00410762 atom 45 type 2 force = 0.00083754 0.00084856 0.00353689 atom 46 type 2 force = -0.00090686 0.00008958 0.00356138 atom 47 type 2 force = 0.00043891 -0.00100406 0.00355089 atom 48 type 2 force = 0.00001154 -0.00006213 0.00353566 atom 49 type 3 force = 0.00030121 0.00002599 0.00003021 atom 50 type 3 force = 0.00002129 0.00008247 -0.00005642 atom 51 type 3 force = 0.00006776 -0.00026116 -0.00010649 atom 52 type 3 force = -0.00041616 0.00020486 -0.00017467 atom 53 type 3 force = 0.00031049 -0.00006547 0.00016010 atom 54 type 3 force = -0.00022890 0.00019169 -0.00019384 atom 55 type 3 force = 0.00031539 0.00030272 -0.00123128 atom 56 type 3 force = 0.00004194 -0.00014424 -0.00009130 atom 57 type 3 force = 0.00016300 -0.00004436 -0.00012582 atom 58 type 3 force = 0.00030172 -0.00011792 -0.00042139 atom 59 type 3 force = -0.00022021 0.00014538 0.00004432 atom 60 type 3 force = 0.00020818 0.00051243 0.00052741 atom 61 type 3 force = -0.00007770 0.00031744 -0.00041552 atom 62 type 3 force = -0.00054279 -0.00007418 0.00052559 atom 63 type 3 force = 0.00001361 -0.00028198 0.00004786 atom 64 type 3 force = -0.00005111 0.00016490 -0.00013698 atom 65 type 3 force = -0.00001214 0.00028147 0.00005731 atom 66 type 3 force = -0.00005650 0.00014507 -0.00008092 atom 67 type 3 force = -0.00004607 0.00021541 -0.00009035 atom 68 type 3 force = -0.00001231 0.00019015 -0.00014343 atom 69 type 3 force = 0.00007754 -0.00004650 -0.00009780 atom 70 type 3 force = 0.00016680 -0.00003747 0.00016386 atom 71 type 3 force = 0.00011845 0.00001178 0.00008960 atom 72 type 3 force = 0.00003719 -0.00013612 0.00011364 atom 73 type 3 force = -0.00009169 0.00001150 -0.00002595 atom 74 type 3 force = 0.00003295 -0.00046877 -0.00019245 atom 75 type 3 force = 0.00021656 0.00020039 -0.00008937 atom 76 type 3 force = -0.00015591 0.00029353 0.00005007 atom 77 type 3 force = 0.00034727 -0.00042510 0.00050432 atom 78 type 3 force = -0.00011131 -0.00012217 -0.00013996 atom 79 type 3 force = 0.00025781 0.00015114 0.00001573 atom 80 type 3 force = -0.00023163 -0.00019656 -0.00044805 atom 81 type 3 force = -0.00014391 -0.00006444 0.00014935 atom 82 type 3 force = -0.00018560 -0.00006431 0.00011823 atom 83 type 3 force = -0.00014725 -0.00008823 0.00009610 atom 84 type 3 force = -0.00010615 -0.00008672 0.00013190 atom 85 type 3 force = 0.00013624 -0.00036631 -0.00122663 atom 86 type 3 force = 0.00027020 0.00010354 -0.00021190 atom 87 type 3 force = -0.00016497 0.00006285 -0.00008918 atom 88 type 3 force = -0.00019231 -0.00021277 0.00015750 atom 89 type 3 force = -0.00001667 0.00011118 0.00007793 atom 90 type 3 force = 0.00003404 0.00011826 -0.00008325 atom 91 type 3 force = -0.00003501 0.00016875 0.00019333 atom 92 type 3 force = 0.00010056 0.00010257 0.00010800 atom 93 type 3 force = -0.00009034 -0.00012933 -0.00007028 atom 94 type 3 force = -0.00014884 -0.00011051 -0.00012933 atom 95 type 3 force = -0.00014077 -0.00015535 -0.00007023 atom 96 type 3 force = -0.00023636 -0.00014583 0.00008127 atom 97 type 3 force = -0.00015725 0.00003776 0.00008852 atom 98 type 3 force = -0.00011131 -0.00006854 -0.00010262 atom 99 type 3 force = -0.00005895 -0.00011769 0.00008537 atom 100 type 3 force = -0.00011607 -0.00012488 0.00019063 atom 101 type 3 force = 0.00016045 -0.00007545 -0.00014049 atom 102 type 3 force = 0.00023750 -0.00012395 0.00005251 atom 103 type 3 force = 0.00020966 -0.00007808 -0.00008842 atom 104 type 3 force = 0.00016129 -0.00004521 -0.00009247 atom 105 type 3 force = -0.00023808 0.00007552 -0.00010256 atom 106 type 3 force = 0.00003190 -0.00008707 -0.00005435 atom 107 type 3 force = 0.00040445 0.00022538 -0.00022146 atom 108 type 3 force = -0.00016435 -0.00029542 0.00003688 atom 109 type 3 force = 0.00012202 0.00011555 -0.00008371 atom 110 type 3 force = -0.00007164 -0.00031295 -0.00020643 atom 111 type 3 force = -0.00009314 0.00028900 0.00015282 atom 112 type 3 force = -0.00038460 0.00005635 -0.00120877 atom 113 type 3 force = 0.00010587 -0.00006709 0.00012199 atom 114 type 3 force = 0.00009512 -0.00010405 0.00010068 atom 115 type 3 force = 0.00012423 -0.00006829 0.00012419 atom 116 type 3 force = 0.00014734 -0.00008909 0.00008830 atom 117 type 3 force = 0.00001331 0.00017879 0.00009146 atom 118 type 3 force = 0.00002420 0.00015556 0.00010294 atom 119 type 3 force = 0.00000126 0.00014174 0.00013489 atom 120 type 3 force = 0.00000290 0.00012072 0.00014515 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 atom 12 type 2 force = 0.00000000 0.00000000 0.00000000 atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 atom 15 type 2 force = 0.00000000 0.00000000 0.00000000 atom 16 type 2 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00000000 atom 40 type 2 force = 0.00000000 0.00000000 0.00000000 atom 41 type 2 force = 0.00000000 0.00000000 0.00000000 atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 atom 43 type 2 force = 0.00000000 0.00000000 0.00000000 atom 44 type 2 force = 0.00000000 0.00000000 0.00000000 atom 45 type 2 force = 0.00000000 0.00000000 0.00000000 atom 46 type 2 force = 0.00000000 0.00000000 0.00000000 atom 47 type 2 force = 0.00000000 0.00000000 0.00000000 atom 48 type 2 force = 0.00000000 0.00000000 0.00000000 atom 49 type 3 force = 0.00000000 0.00000000 0.00000000 atom 50 type 3 force = 0.00000000 0.00000000 0.00000000 atom 51 type 3 force = 0.00000000 0.00000000 0.00000000 atom 52 type 3 force = 0.00000000 0.00000000 0.00000000 atom 53 type 3 force = 0.00000000 0.00000000 0.00000000 atom 54 type 3 force = 0.00000000 0.00000000 0.00000000 atom 55 type 3 force = 0.00000000 0.00000000 0.00000000 atom 56 type 3 force = 0.00000000 0.00000000 0.00000000 atom 57 type 3 force = 0.00000000 0.00000000 0.00000000 atom 58 type 3 force = 0.00000000 0.00000000 0.00000000 atom 59 type 3 force = 0.00000000 0.00000000 0.00000000 atom 60 type 3 force = 0.00000000 0.00000000 0.00000000 atom 61 type 3 force = 0.00000000 0.00000000 0.00000000 atom 62 type 3 force = 0.00000000 0.00000000 0.00000000 atom 63 type 3 force = 0.00000000 0.00000000 0.00000000 atom 64 type 3 force = 0.00000000 0.00000000 0.00000000 atom 65 type 3 force = 0.00000000 0.00000000 0.00000000 atom 66 type 3 force = 0.00000000 0.00000000 0.00000000 atom 67 type 3 force = 0.00000000 0.00000000 0.00000000 atom 68 type 3 force = 0.00000000 0.00000000 0.00000000 atom 69 type 3 force = 0.00000000 0.00000000 0.00000000 atom 70 type 3 force = 0.00000000 0.00000000 0.00000000 atom 71 type 3 force = 0.00000000 0.00000000 0.00000000 atom 72 type 3 force = 0.00000000 0.00000000 0.00000000 atom 73 type 3 force = 0.00000000 0.00000000 0.00000000 atom 74 type 3 force = 0.00000000 0.00000000 0.00000000 atom 75 type 3 force = 0.00000000 0.00000000 0.00000000 atom 76 type 3 force = 0.00000000 0.00000000 0.00000000 atom 77 type 3 force = 0.00000000 0.00000000 0.00000000 atom 78 type 3 force = 0.00000000 0.00000000 0.00000000 atom 79 type 3 force = 0.00000000 0.00000000 0.00000000 atom 80 type 3 force = 0.00000000 0.00000000 0.00000000 atom 81 type 3 force = 0.00000000 0.00000000 0.00000000 atom 82 type 3 force = 0.00000000 0.00000000 0.00000000 atom 83 type 3 force = 0.00000000 0.00000000 0.00000000 atom 84 type 3 force = 0.00000000 0.00000000 0.00000000 atom 85 type 3 force = 0.00000000 0.00000000 0.00000000 atom 86 type 3 force = 0.00000000 0.00000000 0.00000000 atom 87 type 3 force = 0.00000000 0.00000000 0.00000000 atom 88 type 3 force = 0.00000000 0.00000000 0.00000000 atom 89 type 3 force = 0.00000000 0.00000000 0.00000000 atom 90 type 3 force = 0.00000000 0.00000000 0.00000000 atom 91 type 3 force = 0.00000000 0.00000000 0.00000000 atom 92 type 3 force = 0.00000000 0.00000000 0.00000000 atom 93 type 3 force = 0.00000000 0.00000000 0.00000000 atom 94 type 3 force = 0.00000000 0.00000000 0.00000000 atom 95 type 3 force = 0.00000000 0.00000000 0.00000000 atom 96 type 3 force = 0.00000000 0.00000000 0.00000000 atom 97 type 3 force = 0.00000000 0.00000000 0.00000000 atom 98 type 3 force = 0.00000000 0.00000000 0.00000000 atom 99 type 3 force = 0.00000000 0.00000000 0.00000000 atom 100 type 3 force = 0.00000000 0.00000000 0.00000000 atom 101 type 3 force = 0.00000000 0.00000000 0.00000000 atom 102 type 3 force = 0.00000000 0.00000000 0.00000000 atom 103 type 3 force = 0.00000000 0.00000000 0.00000000 atom 104 type 3 force = 0.00000000 0.00000000 0.00000000 atom 105 type 3 force = 0.00000000 0.00000000 0.00000000 atom 106 type 3 force = 0.00000000 0.00000000 0.00000000 atom 107 type 3 force = 0.00000000 0.00000000 0.00000000 atom 108 type 3 force = 0.00000000 0.00000000 0.00000000 atom 109 type 3 force = 0.00000000 0.00000000 0.00000000 atom 110 type 3 force = 0.00000000 0.00000000 0.00000000 atom 111 type 3 force = 0.00000000 0.00000000 0.00000000 atom 112 type 3 force = 0.00000000 0.00000000 0.00000000 atom 113 type 3 force = 0.00000000 0.00000000 0.00000000 atom 114 type 3 force = 0.00000000 0.00000000 0.00000000 atom 115 type 3 force = 0.00000000 0.00000000 0.00000000 atom 116 type 3 force = 0.00000000 0.00000000 0.00000000 atom 117 type 3 force = 0.00000000 0.00000000 0.00000000 atom 118 type 3 force = 0.00000000 0.00000000 0.00000000 atom 119 type 3 force = 0.00000000 0.00000000 0.00000000 atom 120 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 0.00000029 -0.00000186 atom 2 type 2 force = 0.00000116 0.00000007 -0.00000048 atom 3 type 2 force = -0.00000053 0.00000055 -0.00000174 atom 4 type 2 force = -0.00000070 -0.00000078 -0.00000492 atom 5 type 2 force = -0.00000015 0.00000045 -0.00000235 atom 6 type 2 force = 0.00000120 0.00000031 -0.00000211 atom 7 type 2 force = -0.00000018 -0.00000032 -0.00000146 atom 8 type 2 force = -0.00000073 -0.00000034 -0.00000189 atom 9 type 2 force = 0.00000478 -0.00000166 0.00000661 atom 10 type 2 force = 0.00000054 0.00000170 0.00000205 atom 11 type 2 force = -0.00000312 -0.00000197 0.00000143 atom 12 type 2 force = -0.00000044 -0.00000337 0.00000290 atom 13 type 2 force = 0.00000056 -0.00000023 -0.00000215 atom 14 type 2 force = 0.00000000 0.00000006 -0.00000076 atom 15 type 2 force = -0.00000009 0.00000051 -0.00000180 atom 16 type 2 force = -0.00000061 -0.00000080 -0.00000110 atom 17 type 2 force = 0.00000179 0.00000089 -0.00000378 atom 18 type 2 force = -0.00000004 0.00000023 -0.00000249 atom 19 type 2 force = -0.00000179 0.00000055 -0.00000340 atom 20 type 2 force = 0.00000008 -0.00000194 -0.00000349 atom 21 type 2 force = -0.00000209 0.00000640 0.00000140 atom 22 type 2 force = 0.00000468 -0.00000186 0.00000335 atom 23 type 2 force = 0.00000094 -0.00000163 0.00000346 atom 24 type 2 force = -0.00000378 0.00000254 0.00000522 atom 25 type 2 force = 0.00000002 -0.00000025 0.00000113 atom 26 type 2 force = -0.00000031 0.00000035 -0.00000005 atom 27 type 2 force = 0.00000027 -0.00000086 0.00000096 atom 28 type 2 force = 0.00000112 0.00000164 0.00000107 atom 29 type 2 force = -0.00000090 -0.00000114 0.00000265 atom 30 type 2 force = 0.00000006 0.00000302 0.00000093 atom 31 type 2 force = 0.00000012 -0.00000083 0.00000082 atom 32 type 2 force = -0.00000090 0.00000057 0.00000079 atom 33 type 2 force = 0.00000170 0.00000125 0.00000274 atom 34 type 2 force = 0.00000152 0.00000109 0.00000106 atom 35 type 2 force = -0.00000128 -0.00000088 0.00000246 atom 36 type 1 force = -0.00011542 -0.00005862 0.00004325 atom 37 type 2 force = 0.00000760 0.00000131 0.00000109 atom 38 type 2 force = 0.00000059 0.00000211 0.00000141 atom 39 type 2 force = -0.00000582 -0.00000227 0.00000560 atom 40 type 2 force = 0.00000029 -0.00000454 0.00000265 atom 41 type 2 force = 0.00000024 0.00000361 -0.00000443 atom 42 type 2 force = 0.00000308 -0.00000201 -0.00000304 atom 43 type 2 force = 0.00000023 -0.00000059 -0.00000192 atom 44 type 2 force = -0.00000358 -0.00000056 -0.00000223 atom 45 type 2 force = -0.00000016 -0.00000012 -0.00000269 atom 46 type 2 force = 0.00000015 -0.00000002 -0.00000237 atom 47 type 2 force = 0.00000007 0.00000004 -0.00000248 atom 48 type 2 force = -0.00000018 0.00000020 -0.00000473 atom 49 type 3 force = 0.00000251 -0.00000042 0.00001008 atom 50 type 3 force = -0.00000052 0.00000476 0.00000370 atom 51 type 3 force = 0.00000001 -0.00000336 0.00000297 atom 52 type 3 force = -0.00000651 -0.00000724 0.00001701 atom 53 type 3 force = 0.00001328 -0.00000079 0.00001104 atom 54 type 3 force = 0.00000142 0.00000784 0.00000639 atom 55 type 3 force = -0.00003009 -0.00000087 0.00000787 atom 56 type 3 force = 0.00000014 -0.00000450 0.00000672 atom 57 type 3 force = -0.00001107 0.00000561 -0.00000475 atom 58 type 3 force = 0.00000452 -0.00000627 -0.00000051 atom 59 type 3 force = 0.00000654 -0.00000054 0.00000178 atom 60 type 3 force = -0.00000316 0.00000156 0.00000119 atom 61 type 3 force = 0.00000633 0.00000867 -0.00000496 atom 62 type 3 force = 0.00000544 0.00000015 0.00000109 atom 63 type 3 force = -0.00000358 -0.00000153 0.00000225 atom 64 type 3 force = -0.00001009 -0.00000697 -0.00000235 atom 65 type 3 force = 0.00000084 0.00000025 -0.00000227 atom 66 type 3 force = 0.00000060 0.00000096 -0.00000000 atom 67 type 3 force = 0.00000000 -0.00000055 -0.00000131 atom 68 type 3 force = -0.00000078 -0.00000036 -0.00000067 atom 69 type 3 force = 0.00000055 0.00000259 -0.00000704 atom 70 type 3 force = 0.00000534 -0.00000019 -0.00000696 atom 71 type 3 force = 0.00000073 -0.00000209 -0.00000639 atom 72 type 3 force = -0.00000689 0.00000017 -0.00001040 atom 73 type 3 force = -0.00000149 -0.00000087 0.00000691 atom 74 type 3 force = 0.00001213 0.00000024 0.00001762 atom 75 type 3 force = 0.00000007 -0.00000160 0.00000423 atom 76 type 3 force = -0.00000129 0.00000227 -0.00000101 atom 77 type 3 force = -0.00000199 0.00000682 -0.00000202 atom 78 type 3 force = 0.00001244 -0.00000316 -0.00000521 atom 79 type 3 force = 0.00000058 -0.00000379 0.00000080 atom 80 type 3 force = -0.00000649 0.00000083 0.00000604 atom 81 type 3 force = 0.00000054 -0.00000003 -0.00000536 atom 82 type 3 force = -0.00000068 -0.00000041 -0.00000481 atom 83 type 3 force = -0.00000150 0.00000179 -0.00000788 atom 84 type 3 force = 0.00000152 -0.00000163 -0.00000479 atom 85 type 3 force = 0.00001952 0.00001700 0.00000708 atom 86 type 3 force = 0.00000064 0.00000206 0.00000591 atom 87 type 3 force = 0.00000242 -0.00000558 0.00000700 atom 88 type 3 force = -0.00000533 -0.00000503 0.00000747 atom 89 type 3 force = 0.00000158 0.00000075 -0.00000676 atom 90 type 3 force = -0.00000189 0.00000026 -0.00000530 atom 91 type 3 force = -0.00000312 0.00000344 -0.00000824 atom 92 type 3 force = 0.00000303 -0.00000460 -0.00001092 atom 93 type 3 force = 0.00000007 -0.00000086 0.00000002 atom 94 type 3 force = -0.00000154 0.00000112 -0.00000374 atom 95 type 3 force = -0.00000006 -0.00000150 -0.00000002 atom 96 type 3 force = -0.00000093 0.00000188 -0.00000156 atom 97 type 3 force = 0.00000311 0.00000420 -0.00001255 atom 98 type 3 force = 0.00000163 -0.00000083 -0.00000631 atom 99 type 3 force = -0.00000157 -0.00000044 -0.00000518 atom 100 type 3 force = -0.00000275 -0.00000327 -0.00000759 atom 101 type 3 force = 0.00000025 -0.00000185 -0.00000220 atom 102 type 3 force = 0.00000234 0.00000207 -0.00000230 atom 103 type 3 force = -0.00000063 -0.00000144 -0.00000054 atom 104 type 3 force = -0.00000062 0.00000080 -0.00000041 atom 105 type 3 force = 0.00000048 -0.00000289 0.00000266 atom 106 type 3 force = 0.00000069 0.00000171 0.00000468 atom 107 type 3 force = -0.00000865 0.00000924 0.00002259 atom 108 type 3 force = 0.00000110 -0.00000031 0.00000502 atom 109 type 3 force = 0.00000861 0.00000031 0.00000774 atom 110 type 3 force = 0.00000130 0.00000675 0.00000553 atom 111 type 3 force = -0.00001324 0.00000240 0.00000884 atom 112 type 3 force = 0.00001463 -0.00002636 0.00000361 atom 113 type 3 force = 0.00000113 0.00000115 -0.00000604 atom 114 type 3 force = 0.00000079 0.00000016 -0.00000481 atom 115 type 3 force = -0.00000043 0.00000003 -0.00000496 atom 116 type 3 force = -0.00000165 -0.00000133 -0.00000682 atom 117 type 3 force = 0.00000267 0.00000082 -0.00000792 atom 118 type 3 force = 0.00000007 0.00000062 -0.00000481 atom 119 type 3 force = -0.00000175 0.00000028 -0.00000529 atom 120 type 3 force = -0.00000068 -0.00000149 -0.00000504 Total force = 0.015290 Total SCF correction = 0.000166 Writing output data file al2o3_er.save init_run : 347.61s CPU 348.75s WALL ( 1 calls) electrons : 79015.75s CPU 79375.32s WALL ( 1 calls) forces : 333.80s CPU 334.20s WALL ( 1 calls) Called by init_run: wfcinit : 343.70s CPU 344.64s WALL ( 1 calls) potinit : 1.24s CPU 1.27s WALL ( 1 calls) Called by electrons: c_bands : 71914.03s CPU 72250.35s WALL ( 67 calls) sum_band : 6979.55s CPU 6994.73s WALL ( 67 calls) v_of_rho : 8.54s CPU 8.58s WALL ( 68 calls) v_h : 0.42s CPU 0.44s WALL ( 68 calls) v_xc : 8.22s CPU 8.25s WALL ( 69 calls) newd : 48.72s CPU 55.73s WALL ( 68 calls) PAW_pot : 59.64s CPU 59.93s WALL ( 68 calls) mix_rho : 6.02s CPU 6.02s WALL ( 67 calls) Called by c_bands: init_us_2 : 48.15s CPU 48.12s WALL ( 2176 calls) cegterg : 71758.61s CPU 72091.83s WALL ( 1072 calls) Called by sum_band: sum_band:bec : 8.06s CPU 8.14s WALL ( 1072 calls) addusdens : 61.42s CPU 68.65s WALL ( 67 calls) Called by *egterg: h_psi : 29350.91s CPU 29384.67s WALL ( 4402 calls) s_psi : 11247.61s CPU 11252.73s WALL ( 4402 calls) g_psi : 14.12s CPU 13.98s WALL ( 3314 calls) cdiaghg : 4495.38s CPU 4511.49s WALL ( 4386 calls) cegterg:over : 12256.59s CPU 12263.04s WALL ( 3314 calls) cegterg:upda : 5040.00s CPU 5043.75s WALL ( 3314 calls) cegterg:last : 6817.27s CPU 6820.79s WALL ( 1072 calls) cdiaghg:chol : 247.74s CPU 248.94s WALL ( 4386 calls) cdiaghg:inve : 256.86s CPU 257.92s WALL ( 4386 calls) cdiaghg:para : 662.41s CPU 663.48s WALL ( 8772 calls) Called by h_psi: h_psi:vloc : 6356.73s CPU 6378.88s WALL ( 4402 calls) h_psi:vnl : 22959.41s CPU 22970.90s WALL ( 4402 calls) add_vuspsi : 11373.85s CPU 11379.25s WALL ( 4402 calls) General routines calbec : 17293.07s CPU 17302.14s WALL ( 5538 calls) fft : 11.58s CPU 11.60s WALL ( 1715 calls) fftw : 7579.43s CPU 7605.83s WALL ( 3410096 calls) Parallel routines fft_scatter : 5245.33s CPU 5260.65s WALL ( 3411811 calls) PAW routines PAW_pot : 59.64s CPU 59.93s WALL ( 68 calls) PWSCF : 22h12m CPU 22h18m WALL This run was terminated on: 7:49:26 15Apr2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 12255229 resources: utime ~10234364s, stime ~43072s, Rss ~754848, inblocks ~16629101, outblocks ~78290325