Program PWSCF v.6.4.1 starts on 30Sep2019 at 14:26:46 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 108 processors MPI processes distributed on 3 nodes R & G space division: proc/nbgrp/npool/nimage = 108 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 Message from routine setup: the system is metallic, specify occupations Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 98 24 7604 7604 946 Max 99 99 25 7609 7609 953 Sum 10605 10605 2637 821473 821473 102471 bravais-lattice index = 1 lattice parameter (alat) = 40.8181 a.u. unit-cell volume = 68007.7156 (a.u.)^3 number of atoms/cell = 511 number of atomic types = 1 number of electrons = 2045.00 number of Kohn-Sham states= 1023 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 40.818095 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /users/p1555/antoinej/pseudos//Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 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 Si tau( 1) = ( 0.0000005 0.0000021 -0.0000016 ) 2 Si tau( 2) = ( 0.0625396 0.0625483 0.0625469 ) 3 Si tau( 3) = ( 0.1250635 0.1250642 -0.0000083 ) 4 Si tau( 4) = ( 0.1876164 0.1875583 0.0624788 ) 5 Si tau( 5) = ( 0.1250664 -0.0000038 0.1250668 ) 6 Si tau( 6) = ( 0.1876225 0.0625021 0.1875394 ) 7 Si tau( 7) = ( -0.0000036 0.1250755 0.1250748 ) 8 Si tau( 8) = ( 0.0626143 0.1875510 0.1875284 ) 9 Si tau( 9) = ( 0.2501056 -0.0000019 0.0000014 ) 10 Si tau( 10) = ( 0.3126435 0.0625136 0.0624818 ) 11 Si tau( 11) = ( 0.3751550 0.1252148 0.0000428 ) 12 Si tau( 12) = ( 0.4375783 0.1878234 0.0627588 ) 13 Si tau( 13) = ( 0.3751522 -0.0000043 0.1250925 ) 14 Si tau( 14) = ( 0.4375788 0.0626798 0.1876694 ) 15 Si tau( 15) = ( 0.2501257 0.1250190 0.1249980 ) 16 Si tau( 16) = ( 0.3125936 0.1875646 0.1875454 ) 17 Si tau( 17) = ( 0.5000012 -0.0000042 -0.0000076 ) 18 Si tau( 18) = ( 0.5623856 0.0628331 0.0627669 ) 19 Si tau( 19) = ( 0.6248448 0.1252117 -0.0000335 ) 20 Si tau( 20) = ( 0.6872812 0.1877220 0.0626917 ) 21 Si tau( 21) = ( 0.6248491 -0.0000005 0.1250921 ) 22 Si tau( 22) = ( 0.6872791 0.0626599 0.1876271 ) 23 Si tau( 23) = ( 0.5001297 0.1257269 0.1256939 ) 24 Si tau( 24) = ( 0.5623492 0.1887497 0.1887206 ) 25 Si tau( 25) = ( 0.7498920 -0.0000010 0.0000002 ) 26 Si tau( 26) = ( 0.8124111 0.0625303 0.0625273 ) 27 Si tau( 27) = ( 0.8749363 0.1250658 0.0000073 ) 28 Si tau( 28) = ( 0.9374656 0.1875956 0.0625362 ) 29 Si tau( 29) = ( 0.8749325 0.0000063 0.1250660 ) 30 Si tau( 30) = ( 0.9374619 0.0625401 0.1875919 ) 31 Si tau( 31) = ( 0.7498638 0.1250595 0.1250352 ) 32 Si tau( 32) = ( 0.8123229 0.1876059 0.1875738 ) 33 Si tau( 33) = ( -0.0000010 0.2500902 0.0000003 ) 34 Si tau( 34) = ( 0.0626319 0.3125603 0.0624222 ) 35 Si tau( 35) = ( 0.1253931 0.3750336 0.0000542 ) 36 Si tau( 36) = ( 0.1878930 0.4375038 0.0627168 ) 37 Si tau( 37) = ( 0.1251149 0.2500694 0.1249918 ) 38 Si tau( 38) = ( 0.1876247 0.3125624 0.1875307 ) 39 Si tau( 39) = ( -0.0001418 0.3750176 0.1247684 ) 40 Si tau( 40) = ( 0.0623310 0.4375347 0.1872154 ) 41 Si tau( 41) = ( 0.2502169 0.2501193 0.0000343 ) 42 Si tau( 42) = ( 0.3127314 0.3126577 0.0626776 ) 43 Si tau( 43) = ( 0.3751592 0.3751576 -0.0000051 ) 44 Si tau( 44) = ( 0.4375921 0.4375797 0.0627551 ) 45 Si tau( 45) = ( 0.3752827 0.2504130 0.1255263 ) 46 Si tau( 46) = ( 0.4376013 0.3130724 0.1884539 ) 47 Si tau( 47) = ( 0.2505026 0.3751896 0.1254889 ) 48 Si tau( 48) = ( 0.3130651 0.4375689 0.1883823 ) 49 Si tau( 49) = ( 0.4999991 0.2502584 -0.0000041 ) 50 Si tau( 50) = ( 0.5624037 0.3127454 0.0627547 ) 51 Si tau( 51) = ( 0.6248336 0.3751564 -0.0000014 ) 52 Si tau( 52) = ( 0.6872401 0.4376048 0.0627528 ) 53 Si tau( 53) = ( 0.6249206 0.2503648 0.1254461 ) 54 Si tau( 54) = ( 0.6869737 0.3129515 0.1883669 ) 55 Si tau( 55) = ( 0.5000623 0.3752471 0.1255407 ) 56 Si tau( 56) = ( 0.5622387 0.4377722 0.1884651 ) 57 Si tau( 57) = ( 0.7497866 0.2501193 -0.0000324 ) 58 Si tau( 58) = ( 0.8121316 0.3126212 0.0627177 ) 59 Si tau( 59) = ( 0.8746062 0.3750306 -0.0000530 ) 60 Si tau( 60) = ( 0.9372415 0.4375119 0.0623831 ) 61 Si tau( 61) = ( 0.8748406 0.2500718 0.1250167 ) 62 Si tau( 62) = ( 0.9374337 0.3125609 0.1874375 ) 63 Si tau( 63) = ( 0.7496031 0.3750794 0.1254387 ) 64 Si tau( 64) = ( 0.8121626 0.4376142 0.1878252 ) 65 Si tau( 65) = ( 0.0000021 0.4999999 0.0000046 ) 66 Si tau( 66) = ( 0.0627649 0.5624897 0.0623757 ) 67 Si tau( 67) = ( 0.1253944 0.6249655 -0.0000588 ) 68 Si tau( 68) = ( 0.1878710 0.6873772 0.0627054 ) 69 Si tau( 69) = ( 0.1252264 0.5000215 0.1250696 ) 70 Si tau( 70) = ( 0.1878373 0.5623836 0.1878194 ) 71 Si tau( 71) = ( 0.0001418 0.6249800 0.1247540 ) 72 Si tau( 72) = ( 0.0625557 0.6874432 0.1874333 ) 73 Si tau( 73) = ( 0.2502756 0.4999966 -0.0000027 ) 74 Si tau( 74) = ( 0.3127569 0.5623988 0.0627557 ) 75 Si tau( 75) = ( 0.3751611 0.6248459 0.0000013 ) 76 Si tau( 76) = ( 0.4375946 0.6872563 0.0627496 ) 77 Si tau( 77) = ( 0.3752706 0.5000453 0.1255408 ) 78 Si tau( 78) = ( 0.4377653 0.5622315 0.1884614 ) 79 Si tau( 79) = ( 0.2503936 0.6249246 0.1254360 ) 80 Si tau( 80) = ( 0.3130280 0.6870494 0.1883587 ) 81 Si tau( 81) = ( 0.5000005 0.4999976 -0.0000001 ) 82 Si tau( 82) = ( 0.5624094 0.5624174 0.0627517 ) 83 Si tau( 83) = ( 0.6248396 0.6248459 -0.0000037 ) 84 Si tau( 84) = ( 0.6872752 0.6873423 0.0626742 ) 85 Si tau( 85) = ( 0.6247304 0.4999589 0.1255410 ) 86 Si tau( 86) = ( 0.6869334 0.5624315 0.1883827 ) 87 Si tau( 87) = ( 0.4999401 0.6247558 0.1255337 ) 88 Si tau( 88) = ( 0.5624010 0.6869286 0.1884479 ) 89 Si tau( 89) = ( 0.7497272 0.5000033 -0.0000041 ) 90 Si tau( 90) = ( 0.8121075 0.5625024 0.0627156 ) 91 Si tau( 91) = ( 0.8746029 0.6249685 0.0000471 ) 92 Si tau( 92) = ( 0.9373583 0.6874337 0.0624172 ) 93 Si tau( 93) = ( 0.8747710 0.4999796 0.1250718 ) 94 Si tau( 94) = ( 0.9376767 0.5624653 0.1872093 ) 95 Si tau( 95) = ( 0.7494942 0.6248088 0.1254905 ) 96 Si tau( 96) = ( 0.8123743 0.6874400 0.1875229 ) 97 Si tau( 97) = ( -0.0000001 0.7499033 0.0000022 ) 98 Si tau( 98) = ( 0.0625365 0.8124034 0.0625366 ) 99 Si tau( 99) = ( 0.1250678 0.8749357 0.0000085 ) 100 Si tau( 100) = ( 0.1875889 0.9374725 0.0625321 ) 101 Si tau( 101) = ( 0.1251637 0.7499261 0.1250144 ) 102 Si tau( 102) = ( 0.1876754 0.8124005 0.1875721 ) 103 Si tau( 103) = ( 0.0000048 0.8749264 0.1250738 ) 104 Si tau( 104) = ( 0.0625392 0.9374614 0.1875914 ) 105 Si tau( 105) = ( 0.2502199 0.7498772 -0.0000383 ) 106 Si tau( 106) = ( 0.3127208 0.8122763 0.0626790 ) 107 Si tau( 107) = ( 0.3751568 0.8747816 -0.0000410 ) 108 Si tau( 108) = ( 0.4376111 0.9371568 0.0627623 ) 109 Si tau( 109) = ( 0.3750782 0.7496353 0.1254344 ) 110 Si tau( 110) = ( 0.4376489 0.8112506 0.1887049 ) 111 Si tau( 111) = ( 0.2501402 0.8749379 0.1250276 ) 112 Si tau( 112) = ( 0.3127151 0.9373415 0.1876246 ) 113 Si tau( 113) = ( 0.4999995 0.7497449 -0.0000024 ) 114 Si tau( 114) = ( 0.5624221 0.8121866 0.0627568 ) 115 Si tau( 115) = ( 0.6248484 0.8747807 0.0000331 ) 116 Si tau( 116) = ( 0.6873511 0.9374810 0.0624744 ) 117 Si tau( 117) = ( 0.6247179 0.7495863 0.1255172 ) 118 Si tau( 118) = ( 0.6874100 0.8124340 0.1875349 ) 119 Si tau( 119) = ( 0.4998718 0.8742808 0.1256977 ) 120 Si tau( 120) = ( 0.5624204 0.9373289 0.1876718 ) 121 Si tau( 121) = ( 0.7497798 0.7498826 0.0000290 ) 122 Si tau( 122) = ( 0.8123802 0.8124355 0.0624751 ) 123 Si tau( 123) = ( 0.8749331 0.8749327 -0.0000091 ) 124 Si tau( 124) = ( 0.9374597 0.9374537 0.0625446 ) 125 Si tau( 125) = ( 0.8748862 0.7499316 0.1249895 ) 126 Si tau( 126) = ( 0.9373882 0.8124491 0.1875293 ) 127 Si tau( 127) = ( 0.7498759 0.8749826 0.1249906 ) 128 Si tau( 128) = ( 0.8123784 0.9374967 0.1875419 ) 129 Si tau( 129) = ( 0.0000017 0.0000004 0.2500863 ) 130 Si tau( 130) = ( 0.0626283 0.0624542 0.3125419 ) 131 Si tau( 131) = ( 0.1251211 0.1250160 0.2500530 ) 132 Si tau( 132) = ( 0.1876354 0.1875571 0.3125580 ) 133 Si tau( 133) = ( 0.1253313 0.0000451 0.3749985 ) 134 Si tau( 134) = ( 0.1878078 0.0626568 0.4374822 ) 135 Si tau( 135) = ( -0.0001218 0.1248184 0.3749889 ) 136 Si tau( 136) = ( 0.0623443 0.1872621 0.4375157 ) 137 Si tau( 137) = ( 0.2501981 0.0000123 0.2500560 ) 138 Si tau( 138) = ( 0.3126926 0.0626216 0.3125888 ) 139 Si tau( 139) = ( 0.3752339 0.1253267 0.2502118 ) 140 Si tau( 140) = ( 0.4375990 0.1880804 0.3127818 ) 141 Si tau( 141) = ( 0.3751303 -0.0000161 0.3751044 ) 142 Si tau( 142) = ( 0.4375703 0.0626689 0.4375414 ) 143 Si tau( 143) = ( 0.2504077 0.1253344 0.3751123 ) 144 Si tau( 144) = ( 0.3128940 0.1880743 0.4375362 ) 145 Si tau( 145) = ( 0.5000023 0.0000045 0.2501817 ) 146 Si tau( 146) = ( 0.5624270 0.0626997 0.3126775 ) 147 Si tau( 147) = ( 0.6249112 0.1253533 0.2502500 ) 148 Si tau( 148) = ( 0.6871107 0.1880806 0.3127822 ) 149 Si tau( 149) = ( 0.6248760 0.0000212 0.3751046 ) 150 Si tau( 150) = ( 0.6873054 0.0626954 0.4375809 ) 151 Si tau( 151) = ( 0.5000305 0.1253729 0.3751676 ) 152 Si tau( 152) = ( 0.5622863 0.1880890 0.4377136 ) 153 Si tau( 153) = ( 0.7497983 -0.0000114 0.2500564 ) 154 Si tau( 154) = ( 0.8121903 0.0626510 0.3125675 ) 155 Si tau( 155) = ( 0.8748386 0.1250401 0.2500520 ) 156 Si tau( 156) = ( 0.9374603 0.1874775 0.3125058 ) 157 Si tau( 157) = ( 0.8746721 -0.0000485 0.3750007 ) 158 Si tau( 158) = ( 0.9373748 0.0623115 0.4374820 ) 159 Si tau( 159) = ( 0.7497115 0.1253069 0.3750546 ) 160 Si tau( 160) = ( 0.8126247 0.1873957 0.4375343 ) 161 Si tau( 161) = ( -0.0000855 0.2499830 0.2499326 ) 162 Si tau( 162) = ( 0.0623855 0.3124621 0.3124296 ) 163 Si tau( 163) = ( 0.1246492 0.3749672 0.2496644 ) 164 Si tau( 164) = ( 0.1869254 0.4374674 0.3120682 ) 165 Si tau( 165) = ( 0.1246729 0.2497477 0.3749324 ) 166 Si tau( 166) = ( 0.1869643 0.3121609 0.4374321 ) 167 Si tau( 167) = ( -0.0000078 0.3749873 0.3749741 ) 168 Si tau( 168) = ( 0.0624327 0.4374874 0.4374751 ) 169 Si tau( 169) = ( 0.2501799 0.2501138 0.2500801 ) 170 Si tau( 170) = ( 0.3125000 0.3126851 0.3126604 ) 171 Si tau( 171) = ( 0.3758386 0.3757683 0.2516680 ) 172 Si tau( 172) = ( 0.4378336 0.4384173 0.3156185 ) 173 Si tau( 173) = ( 0.3755629 0.2509362 0.3752890 ) 174 Si tau( 174) = ( 0.4374365 0.3142360 0.4380293 ) 175 Si tau( 175) = ( 0.2487304 0.3745770 0.3744133 ) 176 Si tau( 176) = ( 0.3105971 0.4368175 0.4368751 ) 177 Si tau( 177) = ( 0.5003812 0.2520767 0.2521357 ) 178 Si tau( 178) = ( 0.5616792 0.3160446 0.3164140 ) 179 Si tau( 179) = ( 0.6246857 0.3755920 0.2514020 ) 180 Si tau( 180) = ( 0.6868824 0.4380351 0.3142003 ) 181 Si tau( 181) = ( 0.6248303 0.2508538 0.3755084 ) 182 Si tau( 182) = ( 0.6879401 0.3127784 0.4377861 ) 183 Si tau( 183) = ( 0.5017227 0.3813619 0.3822497 ) 184 Si tau( 184) = ( 0.5615934 0.4471874 0.4512807 ) 185 Si tau( 185) = ( 0.7498664 0.2501628 0.2501530 ) 186 Si tau( 186) = ( 0.8125543 0.3125727 0.3125328 ) 187 Si tau( 187) = ( 0.8749525 0.3750466 0.2499824 ) 188 Si tau( 188) = ( 0.9375703 0.4374810 0.3124279 ) 189 Si tau( 189) = ( 0.8749890 0.2500012 0.3750135 ) 190 Si tau( 190) = ( 0.9375738 0.3124388 0.4374760 ) 191 Si tau( 191) = ( 0.7502652 0.3750408 0.3751005 ) 192 Si tau( 192) = ( 0.8129175 0.4374907 0.4374809 ) 193 Si tau( 193) = ( 0.0000014 0.4999997 0.2498977 ) 194 Si tau( 194) = ( 0.0624319 0.5625163 0.3124283 ) 195 Si tau( 195) = ( 0.1250440 0.6249510 0.2499746 ) 196 Si tau( 196) = ( 0.1874436 0.6874253 0.3125337 ) 197 Si tau( 197) = ( 0.1247981 0.4999912 0.3748965 ) 198 Si tau( 198) = ( 0.1870820 0.5625092 0.4374751 ) 199 Si tau( 199) = ( 0.0000106 0.6250137 0.3749744 ) 200 Si tau( 200) = ( 0.0624318 0.6875577 0.4374793 ) 201 Si tau( 201) = ( 0.2504232 0.5000418 0.2507386 ) 202 Si tau( 202) = ( 0.3131091 0.5619668 0.3142024 ) 203 Si tau( 203) = ( 0.3753080 0.6244045 0.2513962 ) 204 Si tau( 204) = ( 0.4383090 0.6839845 0.3163919 ) 205 Si tau( 205) = ( 0.3755350 0.5005869 0.3788334 ) 206 Si tau( 206) = ( 0.4384158 0.5528600 0.4512544 ) 207 Si tau( 207) = ( 0.2497366 0.6249644 0.3751058 ) 208 Si tau( 208) = ( 0.3120560 0.6872334 0.4377802 ) 209 Si tau( 209) = ( 0.4999981 0.4999995 0.2516970 ) 210 Si tau( 210) = ( 0.5621713 0.5615863 0.3156079 ) 211 Si tau( 211) = ( 0.6241638 0.6242341 0.2516604 ) 212 Si tau( 212) = ( 0.6874973 0.6873199 0.3126580 ) 213 Si tau( 213) = ( 0.6244751 0.4994252 0.3788303 ) 214 Si tau( 214) = ( 0.6894126 0.5631923 0.4368693 ) 215 Si tau( 215) = ( 0.4982860 0.6186774 0.3822200 ) 216 Si tau( 216) = ( 0.5625727 0.6857767 0.4380268 ) 217 Si tau( 217) = ( 0.7495730 0.4999581 0.2507390 ) 218 Si tau( 218) = ( 0.8130837 0.5625326 0.3120607 ) 219 Si tau( 219) = ( 0.8753566 0.6250383 0.2496527 ) 220 Si tau( 220) = ( 0.9376140 0.6875401 0.3124302 ) 221 Si tau( 221) = ( 0.8752016 0.5000016 0.3748986 ) 222 Si tau( 222) = ( 0.9375677 0.5625111 0.4374712 ) 223 Si tau( 223) = ( 0.7512806 0.6254282 0.3744057 ) 224 Si tau( 224) = ( 0.8130452 0.6878437 0.4374288 ) 225 Si tau( 225) = ( 0.0000837 0.7500214 0.2499388 ) 226 Si tau( 226) = ( 0.0625375 0.8125277 0.3125057 ) 227 Si tau( 227) = ( 0.1251592 0.8749642 0.2500540 ) 228 Si tau( 228) = ( 0.1878110 0.9373480 0.3125665 ) 229 Si tau( 229) = ( 0.1250066 0.7500020 0.3750117 ) 230 Si tau( 230) = ( 0.1873759 0.8126007 0.4375373 ) 231 Si tau( 231) = ( 0.0001190 0.8751803 0.3749872 ) 232 Si tau( 232) = ( 0.0626190 0.9376908 0.4374755 ) 233 Si tau( 233) = ( 0.2501315 0.7498351 0.2501478 ) 234 Si tau( 234) = ( 0.3128887 0.8119208 0.3127796 ) 235 Si tau( 235) = ( 0.3750923 0.8746490 0.2502411 ) 236 Si tau( 236) = ( 0.4375798 0.9373004 0.3126765 ) 237 Si tau( 237) = ( 0.3751630 0.7491537 0.3755159 ) 238 Si tau( 238) = ( 0.4377086 0.8119088 0.4377122 ) 239 Si tau( 239) = ( 0.2502867 0.8746936 0.3750527 ) 240 Si tau( 240) = ( 0.3127012 0.9373033 0.4375786 ) 241 Si tau( 241) = ( 0.4996222 0.7479395 0.2521206 ) 242 Si tau( 242) = ( 0.5624012 0.8119286 0.3127820 ) 243 Si tau( 243) = ( 0.6247701 0.8746768 0.2502031 ) 244 Si tau( 244) = ( 0.6873055 0.9373803 0.3125873 ) 245 Si tau( 245) = ( 0.6244323 0.7490649 0.3752894 ) 246 Si tau( 246) = ( 0.6871051 0.8119263 0.4375317 ) 247 Si tau( 247) = ( 0.4999638 0.8746228 0.3751706 ) 248 Si tau( 248) = ( 0.5624287 0.9373318 0.4375313 ) 249 Si tau( 249) = ( 0.7498230 0.7498889 0.2500754 ) 250 Si tau( 250) = ( 0.8123648 0.8124450 0.3125578 ) 251 Si tau( 251) = ( 0.8748825 0.8749824 0.2500557 ) 252 Si tau( 252) = ( 0.9373762 0.9375452 0.3125409 ) 253 Si tau( 253) = ( 0.8753315 0.7502598 0.3749297 ) 254 Si tau( 254) = ( 0.9376560 0.8127416 0.4375167 ) 255 Si tau( 255) = ( 0.7495918 0.8746691 0.3751099 ) 256 Si tau( 256) = ( 0.8121874 0.9373466 0.4374830 ) 257 Si tau( 257) = ( -0.0000022 0.0000001 0.4999958 ) 258 Si tau( 258) = ( 0.0626194 0.0623136 0.5625113 ) 259 Si tau( 259) = ( 0.1249753 0.1248413 0.4999869 ) 260 Si tau( 260) = ( 0.1873740 0.1873958 0.5624611 ) 261 Si tau( 261) = ( 0.1253260 -0.0000467 0.6249940 ) 262 Si tau( 262) = ( 0.1878125 0.0626481 0.6874279 ) 263 Si tau( 263) = ( 0.0001216 0.1248184 0.6250093 ) 264 Si tau( 264) = ( 0.0625415 0.1874760 0.6874882 ) 265 Si tau( 265) = ( 0.2502113 0.0000028 0.4999987 ) 266 Si tau( 266) = ( 0.3127013 0.0626941 0.5624203 ) 267 Si tau( 267) = ( 0.3752068 0.1253589 0.5000100 ) 268 Si tau( 268) = ( 0.4377112 0.1880866 0.5622849 ) 269 Si tau( 269) = ( 0.3751314 0.0000154 0.6248919 ) 270 Si tau( 270) = ( 0.4375751 0.0626980 0.6873230 ) 271 Si tau( 271) = ( 0.2502886 0.1253068 0.6249412 ) 272 Si tau( 272) = ( 0.3128849 0.1880788 0.6872172 ) 273 Si tau( 273) = ( 0.5000002 -0.0000039 0.5000010 ) 274 Si tau( 274) = ( 0.5624331 0.0626693 0.5624583 ) 275 Si tau( 275) = ( 0.6247932 0.1253603 0.4999861 ) 276 Si tau( 276) = ( 0.6871034 0.1880714 0.5624650 ) 277 Si tau( 277) = ( 0.6248693 -0.0000194 0.6248929 ) 278 Si tau( 278) = ( 0.6873057 0.0626183 0.6874083 ) 279 Si tau( 279) = ( 0.4999697 0.1253705 0.6248313 ) 280 Si tau( 280) = ( 0.5624012 0.1880742 0.6872179 ) 281 Si tau( 281) = ( 0.7497846 -0.0000028 0.4999993 ) 282 Si tau( 282) = ( 0.8121879 0.0626528 0.5625090 ) 283 Si tau( 283) = ( 0.8750219 0.1248399 0.5000072 ) 284 Si tau( 284) = ( 0.9376586 0.1872575 0.5624786 ) 285 Si tau( 285) = ( 0.8746695 0.0000462 0.6249920 ) 286 Si tau( 286) = ( 0.9373725 0.0624513 0.6874500 ) 287 Si tau( 287) = ( 0.7495922 0.1253308 0.6248832 ) 288 Si tau( 288) = ( 0.8123626 0.1875573 0.6874386 ) 289 Si tau( 289) = ( 0.0000005 0.2499087 0.4999972 ) 290 Si tau( 290) = ( 0.0624293 0.3124394 0.5625163 ) 291 Si tau( 291) = ( 0.1247911 0.3749158 0.4999958 ) 292 Si tau( 292) = ( 0.1870852 0.4374937 0.5625168 ) 293 Si tau( 293) = ( 0.1250103 0.2500015 0.6249831 ) 294 Si tau( 294) = ( 0.1874408 0.3125650 0.6874762 ) 295 Si tau( 295) = ( 0.0000104 0.3749851 0.6250204 ) 296 Si tau( 296) = ( 0.0624324 0.4374792 0.6875703 ) 297 Si tau( 297) = ( 0.2497322 0.2499866 0.4999359 ) 298 Si tau( 298) = ( 0.3120506 0.3127703 0.5622158 ) 299 Si tau( 299) = ( 0.3736301 0.3759760 0.4999199 ) 300 Si tau( 300) = ( 0.4384142 0.4471502 0.5487488 ) 301 Si tau( 301) = ( 0.3751633 0.2508477 0.6244904 ) 302 Si tau( 302) = ( 0.4383089 0.3160136 0.6836165 ) 303 Si tau( 303) = ( 0.2497227 0.3750283 0.6248952 ) 304 Si tau( 304) = ( 0.3131064 0.4380306 0.6857985 ) 305 Si tau( 305) = ( 0.4999974 0.2510426 0.4999980 ) 306 Si tau( 306) = ( 0.5625690 0.3142226 0.5619703 ) 307 Si tau( 307) = ( 0.6263668 0.3759909 0.5000919 ) 308 Si tau( 308) = ( 0.6894200 0.4368134 0.5631332 ) 309 Si tau( 309) = ( 0.6244376 0.2509301 0.6247121 ) 310 Si tau( 310) = ( 0.6874972 0.3126811 0.6873420 ) 311 Si tau( 311) = ( 0.4982882 0.3813221 0.6177911 ) 312 Si tau( 312) = ( 0.5621742 0.4384189 0.6843900 ) 313 Si tau( 313) = ( 0.7502640 0.2499844 0.5000620 ) 314 Si tau( 314) = ( 0.8130369 0.3121577 0.5625683 ) 315 Si tau( 315) = ( 0.8752150 0.3749137 0.5000032 ) 316 Si tau( 316) = ( 0.9375706 0.4374925 0.5625238 ) 317 Si tau( 317) = ( 0.8753310 0.2497424 0.6250639 ) 318 Si tau( 318) = ( 0.9376143 0.3124614 0.6875677 ) 319 Si tau( 319) = ( 0.7512747 0.3745739 0.6255976 ) 320 Si tau( 320) = ( 0.8130787 0.4374696 0.6879378 ) 321 Si tau( 321) = ( 0.0000009 0.5000024 0.4999956 ) 322 Si tau( 322) = ( 0.0624345 0.5625053 0.5625252 ) 323 Si tau( 323) = ( 0.1247907 0.6250821 0.5000044 ) 324 Si tau( 324) = ( 0.1869671 0.6878362 0.5625639 ) 325 Si tau( 325) = ( 0.1248022 0.5000012 0.6251013 ) 326 Si tau( 326) = ( 0.1869257 0.5625291 0.6879276 ) 327 Si tau( 327) = ( -0.0000102 0.6250123 0.6250185 ) 328 Si tau( 328) = ( 0.0623852 0.6875347 0.6875676 ) 329 Si tau( 329) = ( 0.2493525 0.5000070 0.5000033 ) 330 Si tau( 330) = ( 0.3105999 0.5631774 0.5631202 ) 331 Si tau( 331) = ( 0.3736280 0.6240121 0.5000638 ) 332 Si tau( 332) = ( 0.4374654 0.6857266 0.5619890 ) 333 Si tau( 333) = ( 0.3755356 0.4994380 0.6211630 ) 334 Si tau( 334) = ( 0.4378017 0.5615521 0.6844203 ) 335 Si tau( 335) = ( 0.2487286 0.6254233 0.6255829 ) 336 Si tau( 336) = ( 0.3124996 0.6873142 0.6873358 ) 337 Si tau( 337) = ( 0.5616083 0.5527987 0.5486967 ) 338 Si tau( 338) = ( 0.6263613 0.6240182 0.4999086 ) 339 Si tau( 339) = ( 0.6879364 0.6872122 0.5622039 ) 340 Si tau( 340) = ( 0.6244663 0.5005721 0.6211414 ) 341 Si tau( 341) = ( 0.6868819 0.5619519 0.6857875 ) 342 Si tau( 342) = ( 0.5017052 0.6187123 0.6177789 ) 343 Si tau( 343) = ( 0.5616781 0.6839468 0.6835867 ) 344 Si tau( 344) = ( 0.7506530 0.4999996 0.4999988 ) 345 Si tau( 345) = ( 0.8129146 0.5625077 0.5625166 ) 346 Si tau( 346) = ( 0.8752097 0.6250814 0.4999941 ) 347 Si tau( 347) = ( 0.9375691 0.6875596 0.5625149 ) 348 Si tau( 348) = ( 0.8751976 0.4999957 0.6250984 ) 349 Si tau( 349) = ( 0.9375687 0.5625168 0.6875681 ) 350 Si tau( 350) = ( 0.7502613 0.6249572 0.6248938 ) 351 Si tau( 351) = ( 0.8125577 0.6874267 0.6874644 ) 352 Si tau( 352) = ( -0.0000006 0.7500876 0.4999944 ) 353 Si tau( 353) = ( 0.0623437 0.8127355 0.5624788 ) 354 Si tau( 354) = ( 0.1249744 0.8751649 0.5000076 ) 355 Si tau( 355) = ( 0.1878155 0.9373426 0.5625181 ) 356 Si tau( 356) = ( 0.1246748 0.7502484 0.6250635 ) 357 Si tau( 357) = ( 0.1876327 0.8124464 0.6874372 ) 358 Si tau( 358) = ( -0.0001229 0.8751799 0.6250057 ) 359 Si tau( 359) = ( 0.0626262 0.9375406 0.6874529 ) 360 Si tau( 360) = ( 0.2497422 0.7500086 0.5000641 ) 361 Si tau( 361) = ( 0.3128979 0.8119268 0.5624554 ) 362 Si tau( 362) = ( 0.3752111 0.8746334 0.4999857 ) 363 Si tau( 363) = ( 0.4375670 0.9373264 0.5624573 ) 364 Si tau( 364) = ( 0.3755624 0.7490645 0.6246887 ) 365 Si tau( 365) = ( 0.4375942 0.8119259 0.6872138 ) 366 Si tau( 366) = ( 0.2504179 0.8746606 0.6248842 ) 367 Si tau( 367) = ( 0.3126941 0.9373810 0.6874097 ) 368 Si tau( 368) = ( 0.5000072 0.7489558 0.4999923 ) 369 Si tau( 369) = ( 0.5622851 0.8119124 0.5622778 ) 370 Si tau( 370) = ( 0.6247901 0.8746412 0.5000072 ) 371 Si tau( 371) = ( 0.6872977 0.9373047 0.5624171 ) 372 Si tau( 372) = ( 0.6248123 0.7491237 0.6244745 ) 373 Si tau( 373) = ( 0.6871054 0.8119159 0.6872105 ) 374 Si tau( 374) = ( 0.5000300 0.8746276 0.6248264 ) 375 Si tau( 375) = ( 0.5624238 0.9372995 0.6873213 ) 376 Si tau( 376) = ( 0.7502620 0.7500062 0.4999321 ) 377 Si tau( 377) = ( 0.8126239 0.8125988 0.5624556 ) 378 Si tau( 378) = ( 0.8750197 0.8751593 0.4999862 ) 379 Si tau( 379) = ( 0.9373753 0.9376871 0.5625128 ) 380 Si tau( 380) = ( 0.8749904 0.7500010 0.6249810 ) 381 Si tau( 381) = ( 0.9374595 0.8125252 0.6874885 ) 382 Si tau( 382) = ( 0.7497232 0.8747014 0.6249372 ) 383 Si tau( 383) = ( 0.8121957 0.9373547 0.6874387 ) 384 Si tau( 384) = ( -0.0000012 -0.0000050 0.7499056 ) 385 Si tau( 385) = ( 0.0625363 0.0625381 0.8124048 ) 386 Si tau( 386) = ( 0.1251632 0.1250372 0.7499421 ) 387 Si tau( 387) = ( 0.1876785 0.1876081 0.8124192 ) 388 Si tau( 388) = ( 0.1250695 0.0000023 0.8749289 ) 389 Si tau( 389) = ( 0.1875893 0.0625286 0.9374702 ) 390 Si tau( 390) = ( 0.0000035 0.1250739 0.8749261 ) 391 Si tau( 391) = ( 0.0625324 0.1875946 0.9374648 ) 392 Si tau( 392) = ( 0.2502009 -0.0000118 0.7499446 ) 393 Si tau( 393) = ( 0.3127238 0.0626545 0.8123752 ) 394 Si tau( 394) = ( 0.3750865 0.1253524 0.7497510 ) 395 Si tau( 395) = ( 0.4376460 0.1887447 0.8112886 ) 396 Si tau( 396) = ( 0.3751586 -0.0000050 0.8749038 ) 397 Si tau( 397) = ( 0.4376117 0.0628425 0.9372298 ) 398 Si tau( 398) = ( 0.2501375 0.1250604 0.8749613 ) 399 Si tau( 399) = ( 0.3127224 0.1877222 0.9373090 ) 400 Si tau( 400) = ( 0.5000007 -0.0000008 0.7498118 ) 401 Si tau( 401) = ( 0.5624205 0.0626694 0.8123237 ) 402 Si tau( 402) = ( 0.6247678 0.1253240 0.7497909 ) 403 Si tau( 403) = ( 0.6874037 0.1875684 0.8124580 ) 404 Si tau( 404) = ( 0.6248473 -0.0000050 0.8749039 ) 405 Si tau( 405) = ( 0.6873522 0.0625138 0.9375194 ) 406 Si tau( 406) = ( 0.4998717 0.1257192 0.8742954 ) 407 Si tau( 407) = ( 0.5624221 0.1878136 0.9372360 ) 408 Si tau( 408) = ( 0.7497925 0.0000068 0.7499440 ) 409 Si tau( 409) = ( 0.8123739 0.0624964 0.8124523 ) 410 Si tau( 410) = ( 0.8748784 0.1250132 0.7499412 ) 411 Si tau( 411) = ( 0.9373863 0.1875488 0.8124703 ) 412 Si tau( 412) = ( 0.8749341 -0.0000056 0.8749293 ) 413 Si tau( 413) = ( 0.9374595 0.0625485 0.9374525 ) 414 Si tau( 414) = ( 0.7498727 0.1250163 0.8749980 ) 415 Si tau( 415) = ( 0.8123821 0.1875569 0.9375195 ) 416 Si tau( 416) = ( 0.0000879 0.2499815 0.7500639 ) 417 Si tau( 417) = ( 0.0625707 0.3125631 0.8125551 ) 418 Si tau( 418) = ( 0.1250522 0.3750515 0.7500190 ) 419 Si tau( 419) = ( 0.1878347 0.4376098 0.8121771 ) 420 Si tau( 420) = ( 0.1251579 0.2500706 0.8749812 ) 421 Si tau( 421) = ( 0.1878697 0.3126222 0.9372826 ) 422 Si tau( 422) = ( 0.0001444 0.3750180 0.8752281 ) 423 Si tau( 423) = ( 0.0627582 0.4375151 0.9376172 ) 424 Si tau( 424) = ( 0.2501405 0.2501656 0.7498497 ) 425 Si tau( 425) = ( 0.3130245 0.3129494 0.8116353 ) 426 Si tau( 426) = ( 0.3753022 0.3755824 0.7486057 ) 427 Si tau( 427) = ( 0.4377702 0.4377647 0.8115254 ) 428 Si tau( 428) = ( 0.3750755 0.2503673 0.8745510 ) 429 Si tau( 429) = ( 0.4375877 0.3127416 0.9372450 ) 430 Si tau( 430) = ( 0.2503976 0.3750759 0.8745528 ) 431 Si tau( 431) = ( 0.3127554 0.4375981 0.9372389 ) 432 Si tau( 432) = ( 0.4996199 0.2520566 0.7478796 ) 433 Si tau( 433) = ( 0.5624041 0.3130715 0.8115374 ) 434 Si tau( 434) = ( 0.6241696 0.3757694 0.7483383 ) 435 Si tau( 435) = ( 0.6869352 0.4375678 0.8116099 ) 436 Si tau( 436) = ( 0.6247117 0.2504154 0.8744696 ) 437 Si tau( 437) = ( 0.6872699 0.3126557 0.9373174 ) 438 Si tau( 438) = ( 0.4999492 0.3752378 0.8744621 ) 439 Si tau( 439) = ( 0.5624105 0.4375844 0.9372429 ) 440 Si tau( 440) = ( 0.7498196 0.2501120 0.7499221 ) 441 Si tau( 441) = ( 0.8123734 0.3125622 0.8124680 ) 442 Si tau( 442) = ( 0.8753518 0.3749651 0.7503382 ) 443 Si tau( 443) = ( 0.9376649 0.4375349 0.8127873 ) 444 Si tau( 444) = ( 0.8748840 0.2500693 0.8750070 ) 445 Si tau( 445) = ( 0.9373688 0.3125612 0.9375764 ) 446 Si tau( 446) = ( 0.7494899 0.3751930 0.8744976 ) 447 Si tau( 447) = ( 0.8121055 0.4374989 0.9372767 ) 448 Si tau( 448) = ( -0.0000012 0.4999968 0.7501032 ) 449 Si tau( 449) = ( 0.0623316 0.5624625 0.8127858 ) 450 Si tau( 450) = ( 0.1246502 0.6250305 0.7503354 ) 451 Si tau( 451) = ( 0.1876244 0.6874424 0.8124634 ) 452 Si tau( 452) = ( 0.1252311 0.4999754 0.8749244 ) 453 Si tau( 453) = ( 0.1878887 0.5624922 0.9372853 ) 454 Si tau( 454) = ( -0.0001421 0.6249815 0.8752299 ) 455 Si tau( 455) = ( 0.0626340 0.6874347 0.9375745 ) 456 Si tau( 456) = ( 0.2504089 0.4999478 0.7492624 ) 457 Si tau( 457) = ( 0.3130665 0.5624362 0.8116013 ) 458 Si tau( 458) = ( 0.3758552 0.6242086 0.7483029 ) 459 Si tau( 459) = ( 0.4375962 0.6869273 0.8115352 ) 460 Si tau( 460) = ( 0.3752716 0.4999525 0.8744599 ) 461 Si tau( 461) = ( 0.4375912 0.5624164 0.9372524 ) 462 Si tau( 462) = ( 0.2504972 0.6248181 0.8745134 ) 463 Si tau( 463) = ( 0.3127299 0.6873453 0.9373253 ) 464 Si tau( 464) = ( 0.4999840 0.5000024 0.7482860 ) 465 Si tau( 465) = ( 0.5622365 0.5622231 0.8115222 ) 466 Si tau( 466) = ( 0.6246749 0.6244208 0.7485684 ) 467 Si tau( 467) = ( 0.6869783 0.6870464 0.8116327 ) 468 Si tau( 468) = ( 0.6247402 0.5000306 0.8744545 ) 469 Si tau( 469) = ( 0.6872381 0.5623954 0.9372396 ) 470 Si tau( 470) = ( 0.5000629 0.6247512 0.8744674 ) 471 Si tau( 471) = ( 0.5624053 0.6872549 0.9372529 ) 472 Si tau( 472) = ( 0.7495680 0.5000340 0.7492583 ) 473 Si tau( 473) = ( 0.8121559 0.5623769 0.8121643 ) 474 Si tau( 474) = ( 0.8749531 0.6249496 0.7500197 ) 475 Si tau( 475) = ( 0.9374364 0.6874412 0.8125592 ) 476 Si tau( 476) = ( 0.8747675 0.5000261 0.8749240 ) 477 Si tau( 477) = ( 0.9372441 0.5624877 0.9376190 ) 478 Si tau( 478) = ( 0.7496135 0.6249094 0.8745644 ) 479 Si tau( 479) = ( 0.8121302 0.6873825 0.9372870 ) 480 Si tau( 480) = ( -0.0000850 0.7500202 0.7500600 ) 481 Si tau( 481) = ( 0.0626161 0.8124428 0.8124720 ) 482 Si tau( 482) = ( 0.1251155 0.8749817 0.7499453 ) 483 Si tau( 483) = ( 0.1876246 0.9374917 0.8124546 ) 484 Si tau( 484) = ( 0.1251183 0.7499237 0.8750041 ) 485 Si tau( 485) = ( 0.1876201 0.8124360 0.9375180 ) 486 Si tau( 486) = ( -0.0000063 0.8749227 0.8749194 ) 487 Si tau( 487) = ( 0.0625395 0.9374515 0.9374509 ) 488 Si tau( 488) = ( 0.2501776 0.7498918 0.7499239 ) 489 Si tau( 489) = ( 0.3125943 0.8124329 0.8124567 ) 490 Si tau( 490) = ( 0.3752279 0.8746755 0.7497951 ) 491 Si tau( 491) = ( 0.4375771 0.9373262 0.8123158 ) 492 Si tau( 492) = ( 0.3752720 0.7495973 0.8744830 ) 493 Si tau( 493) = ( 0.4375762 0.8121842 0.9372413 ) 494 Si tau( 494) = ( 0.2501297 0.8749752 0.8749968 ) 495 Si tau( 495) = ( 0.3126463 0.9374798 0.9375195 ) 496 Si tau( 496) = ( 0.5003981 0.7479044 0.7478295 ) 497 Si tau( 497) = ( 0.5623475 0.8112471 0.8112759 ) 498 Si tau( 498) = ( 0.6249164 0.8746588 0.7497576 ) 499 Si tau( 499) = ( 0.6872812 0.9373438 0.8123753 ) 500 Si tau( 500) = ( 0.6249217 0.7496343 0.8745655 ) 501 Si tau( 501) = ( 0.6872810 0.8122794 0.9373093 ) 502 Si tau( 502) = ( 0.5001172 0.8742834 0.8743008 ) 503 Si tau( 503) = ( 0.5623945 0.9371556 0.9372309 ) 504 Si tau( 504) = ( 0.7498761 0.7498416 0.7498487 ) 505 Si tau( 505) = ( 0.8123244 0.8123957 0.8124247 ) 506 Si tau( 506) = ( 0.8748351 0.8749534 0.7499443 ) 507 Si tau( 507) = ( 0.9374563 0.9374553 0.8123984 ) 508 Si tau( 508) = ( 0.8748357 0.7499248 0.8749782 ) 509 Si tau( 509) = ( 0.9374633 0.8123982 0.9374613 ) 510 Si tau( 510) = ( 0.7498594 0.8749371 0.8749588 ) 511 Si tau( 511) = ( 0.8124081 0.9374695 0.9374668 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000005 0.0000021 -0.0000016 ) 2 Si tau( 2) = ( 0.0625396 0.0625483 0.0625469 ) 3 Si tau( 3) = ( 0.1250635 0.1250642 -0.0000083 ) 4 Si tau( 4) = ( 0.1876164 0.1875583 0.0624788 ) 5 Si tau( 5) = ( 0.1250664 -0.0000038 0.1250668 ) 6 Si tau( 6) = ( 0.1876225 0.0625021 0.1875394 ) 7 Si tau( 7) = ( -0.0000036 0.1250755 0.1250748 ) 8 Si tau( 8) = ( 0.0626143 0.1875510 0.1875284 ) 9 Si tau( 9) = ( 0.2501056 -0.0000019 0.0000014 ) 10 Si tau( 10) = ( 0.3126435 0.0625136 0.0624818 ) 11 Si tau( 11) = ( 0.3751550 0.1252148 0.0000428 ) 12 Si tau( 12) = ( 0.4375783 0.1878234 0.0627588 ) 13 Si tau( 13) = ( 0.3751522 -0.0000043 0.1250925 ) 14 Si tau( 14) = ( 0.4375788 0.0626798 0.1876694 ) 15 Si tau( 15) = ( 0.2501257 0.1250190 0.1249980 ) 16 Si tau( 16) = ( 0.3125936 0.1875646 0.1875454 ) 17 Si tau( 17) = ( 0.5000012 -0.0000042 -0.0000076 ) 18 Si tau( 18) = ( 0.5623856 0.0628331 0.0627669 ) 19 Si tau( 19) = ( 0.6248448 0.1252117 -0.0000335 ) 20 Si tau( 20) = ( 0.6872812 0.1877220 0.0626917 ) 21 Si tau( 21) = ( 0.6248491 -0.0000005 0.1250921 ) 22 Si tau( 22) = ( 0.6872791 0.0626599 0.1876271 ) 23 Si tau( 23) = ( 0.5001297 0.1257269 0.1256939 ) 24 Si tau( 24) = ( 0.5623492 0.1887497 0.1887206 ) 25 Si tau( 25) = ( 0.7498920 -0.0000010 0.0000002 ) 26 Si tau( 26) = ( 0.8124111 0.0625303 0.0625273 ) 27 Si tau( 27) = ( 0.8749363 0.1250658 0.0000073 ) 28 Si tau( 28) = ( 0.9374656 0.1875956 0.0625362 ) 29 Si tau( 29) = ( 0.8749325 0.0000063 0.1250660 ) 30 Si tau( 30) = ( 0.9374619 0.0625401 0.1875919 ) 31 Si tau( 31) = ( 0.7498638 0.1250595 0.1250352 ) 32 Si tau( 32) = ( 0.8123229 0.1876059 0.1875738 ) 33 Si tau( 33) = ( -0.0000010 0.2500902 0.0000003 ) 34 Si tau( 34) = ( 0.0626319 0.3125603 0.0624222 ) 35 Si tau( 35) = ( 0.1253931 0.3750336 0.0000542 ) 36 Si tau( 36) = ( 0.1878930 0.4375038 0.0627168 ) 37 Si tau( 37) = ( 0.1251149 0.2500694 0.1249918 ) 38 Si tau( 38) = ( 0.1876247 0.3125624 0.1875307 ) 39 Si tau( 39) = ( -0.0001418 0.3750176 0.1247684 ) 40 Si tau( 40) = ( 0.0623310 0.4375347 0.1872154 ) 41 Si tau( 41) = ( 0.2502169 0.2501193 0.0000343 ) 42 Si tau( 42) = ( 0.3127314 0.3126577 0.0626776 ) 43 Si tau( 43) = ( 0.3751592 0.3751576 -0.0000051 ) 44 Si tau( 44) = ( 0.4375921 0.4375797 0.0627551 ) 45 Si tau( 45) = ( 0.3752827 0.2504130 0.1255263 ) 46 Si tau( 46) = ( 0.4376013 0.3130724 0.1884539 ) 47 Si tau( 47) = ( 0.2505026 0.3751896 0.1254889 ) 48 Si tau( 48) = ( 0.3130651 0.4375689 0.1883823 ) 49 Si tau( 49) = ( 0.4999991 0.2502584 -0.0000041 ) 50 Si tau( 50) = ( 0.5624037 0.3127454 0.0627547 ) 51 Si tau( 51) = ( 0.6248336 0.3751564 -0.0000014 ) 52 Si tau( 52) = ( 0.6872401 0.4376048 0.0627528 ) 53 Si tau( 53) = ( 0.6249206 0.2503648 0.1254461 ) 54 Si tau( 54) = ( 0.6869737 0.3129515 0.1883669 ) 55 Si tau( 55) = ( 0.5000623 0.3752471 0.1255407 ) 56 Si tau( 56) = ( 0.5622387 0.4377722 0.1884651 ) 57 Si tau( 57) = ( 0.7497866 0.2501193 -0.0000324 ) 58 Si tau( 58) = ( 0.8121316 0.3126212 0.0627177 ) 59 Si tau( 59) = ( 0.8746062 0.3750306 -0.0000530 ) 60 Si tau( 60) = ( 0.9372415 0.4375119 0.0623831 ) 61 Si tau( 61) = ( 0.8748406 0.2500718 0.1250167 ) 62 Si tau( 62) = ( 0.9374337 0.3125609 0.1874375 ) 63 Si tau( 63) = ( 0.7496031 0.3750794 0.1254387 ) 64 Si tau( 64) = ( 0.8121626 0.4376142 0.1878252 ) 65 Si tau( 65) = ( 0.0000021 0.4999999 0.0000046 ) 66 Si tau( 66) = ( 0.0627649 0.5624897 0.0623757 ) 67 Si tau( 67) = ( 0.1253944 0.6249655 -0.0000588 ) 68 Si tau( 68) = ( 0.1878710 0.6873772 0.0627054 ) 69 Si tau( 69) = ( 0.1252264 0.5000215 0.1250696 ) 70 Si tau( 70) = ( 0.1878373 0.5623836 0.1878194 ) 71 Si tau( 71) = ( 0.0001418 0.6249800 0.1247540 ) 72 Si tau( 72) = ( 0.0625557 0.6874432 0.1874333 ) 73 Si tau( 73) = ( 0.2502756 0.4999966 -0.0000027 ) 74 Si tau( 74) = ( 0.3127569 0.5623988 0.0627557 ) 75 Si tau( 75) = ( 0.3751611 0.6248459 0.0000013 ) 76 Si tau( 76) = ( 0.4375946 0.6872563 0.0627496 ) 77 Si tau( 77) = ( 0.3752706 0.5000453 0.1255408 ) 78 Si tau( 78) = ( 0.4377653 0.5622315 0.1884614 ) 79 Si tau( 79) = ( 0.2503936 0.6249246 0.1254360 ) 80 Si tau( 80) = ( 0.3130280 0.6870494 0.1883587 ) 81 Si tau( 81) = ( 0.5000005 0.4999976 -0.0000001 ) 82 Si tau( 82) = ( 0.5624094 0.5624174 0.0627517 ) 83 Si tau( 83) = ( 0.6248396 0.6248459 -0.0000037 ) 84 Si tau( 84) = ( 0.6872752 0.6873423 0.0626742 ) 85 Si tau( 85) = ( 0.6247304 0.4999589 0.1255410 ) 86 Si tau( 86) = ( 0.6869334 0.5624315 0.1883827 ) 87 Si tau( 87) = ( 0.4999401 0.6247558 0.1255337 ) 88 Si tau( 88) = ( 0.5624010 0.6869286 0.1884479 ) 89 Si tau( 89) = ( 0.7497272 0.5000033 -0.0000041 ) 90 Si tau( 90) = ( 0.8121075 0.5625024 0.0627156 ) 91 Si tau( 91) = ( 0.8746029 0.6249685 0.0000471 ) 92 Si tau( 92) = ( 0.9373583 0.6874337 0.0624172 ) 93 Si tau( 93) = ( 0.8747710 0.4999796 0.1250718 ) 94 Si tau( 94) = ( 0.9376767 0.5624653 0.1872093 ) 95 Si tau( 95) = ( 0.7494942 0.6248088 0.1254905 ) 96 Si tau( 96) = ( 0.8123743 0.6874400 0.1875229 ) 97 Si tau( 97) = ( -0.0000001 0.7499033 0.0000022 ) 98 Si tau( 98) = ( 0.0625365 0.8124034 0.0625366 ) 99 Si tau( 99) = ( 0.1250678 0.8749357 0.0000085 ) 100 Si tau( 100) = ( 0.1875889 0.9374725 0.0625321 ) 101 Si tau( 101) = ( 0.1251637 0.7499261 0.1250144 ) 102 Si tau( 102) = ( 0.1876754 0.8124005 0.1875721 ) 103 Si tau( 103) = ( 0.0000048 0.8749264 0.1250738 ) 104 Si tau( 104) = ( 0.0625392 0.9374614 0.1875914 ) 105 Si tau( 105) = ( 0.2502199 0.7498772 -0.0000383 ) 106 Si tau( 106) = ( 0.3127208 0.8122763 0.0626790 ) 107 Si tau( 107) = ( 0.3751568 0.8747816 -0.0000410 ) 108 Si tau( 108) = ( 0.4376111 0.9371568 0.0627623 ) 109 Si tau( 109) = ( 0.3750782 0.7496353 0.1254344 ) 110 Si tau( 110) = ( 0.4376489 0.8112506 0.1887049 ) 111 Si tau( 111) = ( 0.2501402 0.8749379 0.1250276 ) 112 Si tau( 112) = ( 0.3127151 0.9373415 0.1876246 ) 113 Si tau( 113) = ( 0.4999995 0.7497449 -0.0000024 ) 114 Si tau( 114) = ( 0.5624221 0.8121866 0.0627568 ) 115 Si tau( 115) = ( 0.6248484 0.8747807 0.0000331 ) 116 Si tau( 116) = ( 0.6873511 0.9374810 0.0624744 ) 117 Si tau( 117) = ( 0.6247179 0.7495863 0.1255172 ) 118 Si tau( 118) = ( 0.6874100 0.8124340 0.1875349 ) 119 Si tau( 119) = ( 0.4998718 0.8742808 0.1256977 ) 120 Si tau( 120) = ( 0.5624204 0.9373289 0.1876718 ) 121 Si tau( 121) = ( 0.7497798 0.7498826 0.0000290 ) 122 Si tau( 122) = ( 0.8123802 0.8124355 0.0624751 ) 123 Si tau( 123) = ( 0.8749331 0.8749327 -0.0000091 ) 124 Si tau( 124) = ( 0.9374597 0.9374537 0.0625446 ) 125 Si tau( 125) = ( 0.8748862 0.7499316 0.1249895 ) 126 Si tau( 126) = ( 0.9373882 0.8124491 0.1875293 ) 127 Si tau( 127) = ( 0.7498759 0.8749826 0.1249906 ) 128 Si tau( 128) = ( 0.8123784 0.9374967 0.1875419 ) 129 Si tau( 129) = ( 0.0000017 0.0000004 0.2500863 ) 130 Si tau( 130) = ( 0.0626283 0.0624542 0.3125419 ) 131 Si tau( 131) = ( 0.1251211 0.1250160 0.2500530 ) 132 Si tau( 132) = ( 0.1876354 0.1875571 0.3125580 ) 133 Si tau( 133) = ( 0.1253313 0.0000451 0.3749985 ) 134 Si tau( 134) = ( 0.1878078 0.0626568 0.4374822 ) 135 Si tau( 135) = ( -0.0001218 0.1248184 0.3749889 ) 136 Si tau( 136) = ( 0.0623443 0.1872621 0.4375157 ) 137 Si tau( 137) = ( 0.2501981 0.0000123 0.2500560 ) 138 Si tau( 138) = ( 0.3126926 0.0626216 0.3125888 ) 139 Si tau( 139) = ( 0.3752339 0.1253267 0.2502118 ) 140 Si tau( 140) = ( 0.4375990 0.1880804 0.3127818 ) 141 Si tau( 141) = ( 0.3751303 -0.0000161 0.3751044 ) 142 Si tau( 142) = ( 0.4375703 0.0626689 0.4375414 ) 143 Si tau( 143) = ( 0.2504077 0.1253344 0.3751123 ) 144 Si tau( 144) = ( 0.3128940 0.1880743 0.4375362 ) 145 Si tau( 145) = ( 0.5000023 0.0000045 0.2501817 ) 146 Si tau( 146) = ( 0.5624270 0.0626997 0.3126775 ) 147 Si tau( 147) = ( 0.6249112 0.1253533 0.2502500 ) 148 Si tau( 148) = ( 0.6871107 0.1880806 0.3127822 ) 149 Si tau( 149) = ( 0.6248760 0.0000212 0.3751046 ) 150 Si tau( 150) = ( 0.6873054 0.0626954 0.4375809 ) 151 Si tau( 151) = ( 0.5000305 0.1253729 0.3751676 ) 152 Si tau( 152) = ( 0.5622863 0.1880890 0.4377136 ) 153 Si tau( 153) = ( 0.7497983 -0.0000114 0.2500564 ) 154 Si tau( 154) = ( 0.8121903 0.0626510 0.3125675 ) 155 Si tau( 155) = ( 0.8748386 0.1250401 0.2500520 ) 156 Si tau( 156) = ( 0.9374603 0.1874775 0.3125058 ) 157 Si tau( 157) = ( 0.8746721 -0.0000485 0.3750007 ) 158 Si tau( 158) = ( 0.9373748 0.0623115 0.4374820 ) 159 Si tau( 159) = ( 0.7497115 0.1253069 0.3750546 ) 160 Si tau( 160) = ( 0.8126247 0.1873957 0.4375343 ) 161 Si tau( 161) = ( -0.0000855 0.2499830 0.2499326 ) 162 Si tau( 162) = ( 0.0623855 0.3124621 0.3124296 ) 163 Si tau( 163) = ( 0.1246492 0.3749672 0.2496644 ) 164 Si tau( 164) = ( 0.1869254 0.4374674 0.3120682 ) 165 Si tau( 165) = ( 0.1246729 0.2497477 0.3749324 ) 166 Si tau( 166) = ( 0.1869643 0.3121609 0.4374321 ) 167 Si tau( 167) = ( -0.0000078 0.3749873 0.3749741 ) 168 Si tau( 168) = ( 0.0624327 0.4374874 0.4374751 ) 169 Si tau( 169) = ( 0.2501799 0.2501138 0.2500801 ) 170 Si tau( 170) = ( 0.3125000 0.3126851 0.3126604 ) 171 Si tau( 171) = ( 0.3758386 0.3757683 0.2516680 ) 172 Si tau( 172) = ( 0.4378336 0.4384173 0.3156185 ) 173 Si tau( 173) = ( 0.3755629 0.2509362 0.3752890 ) 174 Si tau( 174) = ( 0.4374365 0.3142360 0.4380293 ) 175 Si tau( 175) = ( 0.2487304 0.3745770 0.3744133 ) 176 Si tau( 176) = ( 0.3105971 0.4368175 0.4368751 ) 177 Si tau( 177) = ( 0.5003812 0.2520767 0.2521357 ) 178 Si tau( 178) = ( 0.5616792 0.3160446 0.3164140 ) 179 Si tau( 179) = ( 0.6246857 0.3755920 0.2514020 ) 180 Si tau( 180) = ( 0.6868824 0.4380351 0.3142003 ) 181 Si tau( 181) = ( 0.6248303 0.2508538 0.3755084 ) 182 Si tau( 182) = ( 0.6879401 0.3127784 0.4377861 ) 183 Si tau( 183) = ( 0.5017227 0.3813619 0.3822497 ) 184 Si tau( 184) = ( 0.5615934 0.4471874 0.4512807 ) 185 Si tau( 185) = ( 0.7498664 0.2501628 0.2501530 ) 186 Si tau( 186) = ( 0.8125543 0.3125727 0.3125328 ) 187 Si tau( 187) = ( 0.8749525 0.3750466 0.2499824 ) 188 Si tau( 188) = ( 0.9375703 0.4374810 0.3124279 ) 189 Si tau( 189) = ( 0.8749890 0.2500012 0.3750135 ) 190 Si tau( 190) = ( 0.9375738 0.3124388 0.4374760 ) 191 Si tau( 191) = ( 0.7502652 0.3750408 0.3751005 ) 192 Si tau( 192) = ( 0.8129175 0.4374907 0.4374809 ) 193 Si tau( 193) = ( 0.0000014 0.4999997 0.2498977 ) 194 Si tau( 194) = ( 0.0624319 0.5625163 0.3124283 ) 195 Si tau( 195) = ( 0.1250440 0.6249510 0.2499746 ) 196 Si tau( 196) = ( 0.1874436 0.6874253 0.3125337 ) 197 Si tau( 197) = ( 0.1247981 0.4999912 0.3748965 ) 198 Si tau( 198) = ( 0.1870820 0.5625092 0.4374751 ) 199 Si tau( 199) = ( 0.0000106 0.6250137 0.3749744 ) 200 Si tau( 200) = ( 0.0624318 0.6875577 0.4374793 ) 201 Si tau( 201) = ( 0.2504232 0.5000418 0.2507386 ) 202 Si tau( 202) = ( 0.3131091 0.5619668 0.3142024 ) 203 Si tau( 203) = ( 0.3753080 0.6244045 0.2513962 ) 204 Si tau( 204) = ( 0.4383090 0.6839845 0.3163919 ) 205 Si tau( 205) = ( 0.3755350 0.5005869 0.3788334 ) 206 Si tau( 206) = ( 0.4384158 0.5528600 0.4512544 ) 207 Si tau( 207) = ( 0.2497366 0.6249644 0.3751058 ) 208 Si tau( 208) = ( 0.3120560 0.6872334 0.4377802 ) 209 Si tau( 209) = ( 0.4999981 0.4999995 0.2516970 ) 210 Si tau( 210) = ( 0.5621713 0.5615863 0.3156079 ) 211 Si tau( 211) = ( 0.6241638 0.6242341 0.2516604 ) 212 Si tau( 212) = ( 0.6874973 0.6873199 0.3126580 ) 213 Si tau( 213) = ( 0.6244751 0.4994252 0.3788303 ) 214 Si tau( 214) = ( 0.6894126 0.5631923 0.4368693 ) 215 Si tau( 215) = ( 0.4982860 0.6186774 0.3822200 ) 216 Si tau( 216) = ( 0.5625727 0.6857767 0.4380268 ) 217 Si tau( 217) = ( 0.7495730 0.4999581 0.2507390 ) 218 Si tau( 218) = ( 0.8130837 0.5625326 0.3120607 ) 219 Si tau( 219) = ( 0.8753566 0.6250383 0.2496527 ) 220 Si tau( 220) = ( 0.9376140 0.6875401 0.3124302 ) 221 Si tau( 221) = ( 0.8752016 0.5000016 0.3748986 ) 222 Si tau( 222) = ( 0.9375677 0.5625111 0.4374712 ) 223 Si tau( 223) = ( 0.7512806 0.6254282 0.3744057 ) 224 Si tau( 224) = ( 0.8130452 0.6878437 0.4374288 ) 225 Si tau( 225) = ( 0.0000837 0.7500214 0.2499388 ) 226 Si tau( 226) = ( 0.0625375 0.8125277 0.3125057 ) 227 Si tau( 227) = ( 0.1251592 0.8749642 0.2500540 ) 228 Si tau( 228) = ( 0.1878110 0.9373480 0.3125665 ) 229 Si tau( 229) = ( 0.1250066 0.7500020 0.3750117 ) 230 Si tau( 230) = ( 0.1873759 0.8126007 0.4375373 ) 231 Si tau( 231) = ( 0.0001190 0.8751803 0.3749872 ) 232 Si tau( 232) = ( 0.0626190 0.9376908 0.4374755 ) 233 Si tau( 233) = ( 0.2501315 0.7498351 0.2501478 ) 234 Si tau( 234) = ( 0.3128887 0.8119208 0.3127796 ) 235 Si tau( 235) = ( 0.3750923 0.8746490 0.2502411 ) 236 Si tau( 236) = ( 0.4375798 0.9373004 0.3126765 ) 237 Si tau( 237) = ( 0.3751630 0.7491537 0.3755159 ) 238 Si tau( 238) = ( 0.4377086 0.8119088 0.4377122 ) 239 Si tau( 239) = ( 0.2502867 0.8746936 0.3750527 ) 240 Si tau( 240) = ( 0.3127012 0.9373033 0.4375786 ) 241 Si tau( 241) = ( 0.4996222 0.7479395 0.2521206 ) 242 Si tau( 242) = ( 0.5624012 0.8119286 0.3127820 ) 243 Si tau( 243) = ( 0.6247701 0.8746768 0.2502031 ) 244 Si tau( 244) = ( 0.6873055 0.9373803 0.3125873 ) 245 Si tau( 245) = ( 0.6244323 0.7490649 0.3752894 ) 246 Si tau( 246) = ( 0.6871051 0.8119263 0.4375317 ) 247 Si tau( 247) = ( 0.4999638 0.8746228 0.3751706 ) 248 Si tau( 248) = ( 0.5624287 0.9373318 0.4375313 ) 249 Si tau( 249) = ( 0.7498230 0.7498889 0.2500754 ) 250 Si tau( 250) = ( 0.8123648 0.8124450 0.3125578 ) 251 Si tau( 251) = ( 0.8748825 0.8749824 0.2500557 ) 252 Si tau( 252) = ( 0.9373762 0.9375452 0.3125409 ) 253 Si tau( 253) = ( 0.8753315 0.7502598 0.3749297 ) 254 Si tau( 254) = ( 0.9376560 0.8127416 0.4375167 ) 255 Si tau( 255) = ( 0.7495918 0.8746691 0.3751099 ) 256 Si tau( 256) = ( 0.8121874 0.9373466 0.4374830 ) 257 Si tau( 257) = ( -0.0000022 0.0000001 0.4999958 ) 258 Si tau( 258) = ( 0.0626194 0.0623136 0.5625113 ) 259 Si tau( 259) = ( 0.1249753 0.1248413 0.4999869 ) 260 Si tau( 260) = ( 0.1873740 0.1873958 0.5624611 ) 261 Si tau( 261) = ( 0.1253260 -0.0000467 0.6249940 ) 262 Si tau( 262) = ( 0.1878125 0.0626481 0.6874279 ) 263 Si tau( 263) = ( 0.0001216 0.1248184 0.6250093 ) 264 Si tau( 264) = ( 0.0625415 0.1874760 0.6874882 ) 265 Si tau( 265) = ( 0.2502113 0.0000028 0.4999987 ) 266 Si tau( 266) = ( 0.3127013 0.0626941 0.5624203 ) 267 Si tau( 267) = ( 0.3752068 0.1253589 0.5000100 ) 268 Si tau( 268) = ( 0.4377112 0.1880866 0.5622849 ) 269 Si tau( 269) = ( 0.3751314 0.0000154 0.6248919 ) 270 Si tau( 270) = ( 0.4375751 0.0626980 0.6873230 ) 271 Si tau( 271) = ( 0.2502886 0.1253068 0.6249412 ) 272 Si tau( 272) = ( 0.3128849 0.1880788 0.6872172 ) 273 Si tau( 273) = ( 0.5000002 -0.0000039 0.5000010 ) 274 Si tau( 274) = ( 0.5624331 0.0626693 0.5624583 ) 275 Si tau( 275) = ( 0.6247932 0.1253603 0.4999861 ) 276 Si tau( 276) = ( 0.6871034 0.1880714 0.5624650 ) 277 Si tau( 277) = ( 0.6248693 -0.0000194 0.6248929 ) 278 Si tau( 278) = ( 0.6873057 0.0626183 0.6874083 ) 279 Si tau( 279) = ( 0.4999697 0.1253705 0.6248313 ) 280 Si tau( 280) = ( 0.5624012 0.1880742 0.6872179 ) 281 Si tau( 281) = ( 0.7497846 -0.0000028 0.4999993 ) 282 Si tau( 282) = ( 0.8121879 0.0626528 0.5625090 ) 283 Si tau( 283) = ( 0.8750219 0.1248399 0.5000072 ) 284 Si tau( 284) = ( 0.9376586 0.1872575 0.5624786 ) 285 Si tau( 285) = ( 0.8746695 0.0000462 0.6249920 ) 286 Si tau( 286) = ( 0.9373725 0.0624513 0.6874500 ) 287 Si tau( 287) = ( 0.7495922 0.1253308 0.6248832 ) 288 Si tau( 288) = ( 0.8123626 0.1875573 0.6874386 ) 289 Si tau( 289) = ( 0.0000005 0.2499087 0.4999972 ) 290 Si tau( 290) = ( 0.0624293 0.3124394 0.5625163 ) 291 Si tau( 291) = ( 0.1247911 0.3749158 0.4999958 ) 292 Si tau( 292) = ( 0.1870852 0.4374937 0.5625168 ) 293 Si tau( 293) = ( 0.1250103 0.2500015 0.6249831 ) 294 Si tau( 294) = ( 0.1874408 0.3125650 0.6874762 ) 295 Si tau( 295) = ( 0.0000104 0.3749851 0.6250204 ) 296 Si tau( 296) = ( 0.0624324 0.4374792 0.6875703 ) 297 Si tau( 297) = ( 0.2497322 0.2499866 0.4999359 ) 298 Si tau( 298) = ( 0.3120506 0.3127703 0.5622158 ) 299 Si tau( 299) = ( 0.3736301 0.3759760 0.4999199 ) 300 Si tau( 300) = ( 0.4384142 0.4471502 0.5487488 ) 301 Si tau( 301) = ( 0.3751633 0.2508477 0.6244904 ) 302 Si tau( 302) = ( 0.4383089 0.3160136 0.6836165 ) 303 Si tau( 303) = ( 0.2497227 0.3750283 0.6248952 ) 304 Si tau( 304) = ( 0.3131064 0.4380306 0.6857985 ) 305 Si tau( 305) = ( 0.4999974 0.2510426 0.4999980 ) 306 Si tau( 306) = ( 0.5625690 0.3142226 0.5619703 ) 307 Si tau( 307) = ( 0.6263668 0.3759909 0.5000919 ) 308 Si tau( 308) = ( 0.6894200 0.4368134 0.5631332 ) 309 Si tau( 309) = ( 0.6244376 0.2509301 0.6247121 ) 310 Si tau( 310) = ( 0.6874972 0.3126811 0.6873420 ) 311 Si tau( 311) = ( 0.4982882 0.3813221 0.6177911 ) 312 Si tau( 312) = ( 0.5621742 0.4384189 0.6843900 ) 313 Si tau( 313) = ( 0.7502640 0.2499844 0.5000620 ) 314 Si tau( 314) = ( 0.8130369 0.3121577 0.5625683 ) 315 Si tau( 315) = ( 0.8752150 0.3749137 0.5000032 ) 316 Si tau( 316) = ( 0.9375706 0.4374925 0.5625238 ) 317 Si tau( 317) = ( 0.8753310 0.2497424 0.6250639 ) 318 Si tau( 318) = ( 0.9376143 0.3124614 0.6875677 ) 319 Si tau( 319) = ( 0.7512747 0.3745739 0.6255976 ) 320 Si tau( 320) = ( 0.8130787 0.4374696 0.6879378 ) 321 Si tau( 321) = ( 0.0000009 0.5000024 0.4999956 ) 322 Si tau( 322) = ( 0.0624345 0.5625053 0.5625252 ) 323 Si tau( 323) = ( 0.1247907 0.6250821 0.5000044 ) 324 Si tau( 324) = ( 0.1869671 0.6878362 0.5625639 ) 325 Si tau( 325) = ( 0.1248022 0.5000012 0.6251013 ) 326 Si tau( 326) = ( 0.1869257 0.5625291 0.6879276 ) 327 Si tau( 327) = ( -0.0000102 0.6250123 0.6250185 ) 328 Si tau( 328) = ( 0.0623852 0.6875347 0.6875676 ) 329 Si tau( 329) = ( 0.2493525 0.5000070 0.5000033 ) 330 Si tau( 330) = ( 0.3105999 0.5631774 0.5631202 ) 331 Si tau( 331) = ( 0.3736280 0.6240121 0.5000638 ) 332 Si tau( 332) = ( 0.4374654 0.6857266 0.5619890 ) 333 Si tau( 333) = ( 0.3755356 0.4994380 0.6211630 ) 334 Si tau( 334) = ( 0.4378017 0.5615521 0.6844203 ) 335 Si tau( 335) = ( 0.2487286 0.6254233 0.6255829 ) 336 Si tau( 336) = ( 0.3124996 0.6873142 0.6873358 ) 337 Si tau( 337) = ( 0.5616083 0.5527987 0.5486967 ) 338 Si tau( 338) = ( 0.6263613 0.6240182 0.4999086 ) 339 Si tau( 339) = ( 0.6879364 0.6872122 0.5622039 ) 340 Si tau( 340) = ( 0.6244663 0.5005721 0.6211414 ) 341 Si tau( 341) = ( 0.6868819 0.5619519 0.6857875 ) 342 Si tau( 342) = ( 0.5017052 0.6187123 0.6177789 ) 343 Si tau( 343) = ( 0.5616781 0.6839468 0.6835867 ) 344 Si tau( 344) = ( 0.7506530 0.4999996 0.4999988 ) 345 Si tau( 345) = ( 0.8129146 0.5625077 0.5625166 ) 346 Si tau( 346) = ( 0.8752097 0.6250814 0.4999941 ) 347 Si tau( 347) = ( 0.9375691 0.6875596 0.5625149 ) 348 Si tau( 348) = ( 0.8751976 0.4999957 0.6250984 ) 349 Si tau( 349) = ( 0.9375687 0.5625168 0.6875681 ) 350 Si tau( 350) = ( 0.7502613 0.6249572 0.6248938 ) 351 Si tau( 351) = ( 0.8125577 0.6874267 0.6874644 ) 352 Si tau( 352) = ( -0.0000006 0.7500876 0.4999944 ) 353 Si tau( 353) = ( 0.0623437 0.8127355 0.5624788 ) 354 Si tau( 354) = ( 0.1249744 0.8751649 0.5000076 ) 355 Si tau( 355) = ( 0.1878155 0.9373426 0.5625181 ) 356 Si tau( 356) = ( 0.1246748 0.7502484 0.6250635 ) 357 Si tau( 357) = ( 0.1876327 0.8124464 0.6874372 ) 358 Si tau( 358) = ( -0.0001229 0.8751799 0.6250057 ) 359 Si tau( 359) = ( 0.0626262 0.9375406 0.6874529 ) 360 Si tau( 360) = ( 0.2497422 0.7500086 0.5000641 ) 361 Si tau( 361) = ( 0.3128979 0.8119268 0.5624554 ) 362 Si tau( 362) = ( 0.3752111 0.8746334 0.4999857 ) 363 Si tau( 363) = ( 0.4375670 0.9373264 0.5624573 ) 364 Si tau( 364) = ( 0.3755624 0.7490645 0.6246887 ) 365 Si tau( 365) = ( 0.4375942 0.8119259 0.6872138 ) 366 Si tau( 366) = ( 0.2504179 0.8746606 0.6248842 ) 367 Si tau( 367) = ( 0.3126941 0.9373810 0.6874097 ) 368 Si tau( 368) = ( 0.5000072 0.7489558 0.4999923 ) 369 Si tau( 369) = ( 0.5622851 0.8119124 0.5622778 ) 370 Si tau( 370) = ( 0.6247901 0.8746412 0.5000072 ) 371 Si tau( 371) = ( 0.6872977 0.9373047 0.5624171 ) 372 Si tau( 372) = ( 0.6248123 0.7491237 0.6244745 ) 373 Si tau( 373) = ( 0.6871054 0.8119159 0.6872105 ) 374 Si tau( 374) = ( 0.5000300 0.8746276 0.6248264 ) 375 Si tau( 375) = ( 0.5624238 0.9372995 0.6873213 ) 376 Si tau( 376) = ( 0.7502620 0.7500062 0.4999321 ) 377 Si tau( 377) = ( 0.8126239 0.8125988 0.5624556 ) 378 Si tau( 378) = ( 0.8750197 0.8751593 0.4999862 ) 379 Si tau( 379) = ( 0.9373753 0.9376871 0.5625128 ) 380 Si tau( 380) = ( 0.8749904 0.7500010 0.6249810 ) 381 Si tau( 381) = ( 0.9374595 0.8125252 0.6874885 ) 382 Si tau( 382) = ( 0.7497232 0.8747014 0.6249372 ) 383 Si tau( 383) = ( 0.8121957 0.9373547 0.6874387 ) 384 Si tau( 384) = ( -0.0000012 -0.0000050 0.7499056 ) 385 Si tau( 385) = ( 0.0625363 0.0625381 0.8124048 ) 386 Si tau( 386) = ( 0.1251632 0.1250372 0.7499421 ) 387 Si tau( 387) = ( 0.1876785 0.1876081 0.8124192 ) 388 Si tau( 388) = ( 0.1250695 0.0000023 0.8749289 ) 389 Si tau( 389) = ( 0.1875893 0.0625286 0.9374702 ) 390 Si tau( 390) = ( 0.0000035 0.1250739 0.8749261 ) 391 Si tau( 391) = ( 0.0625324 0.1875946 0.9374648 ) 392 Si tau( 392) = ( 0.2502009 -0.0000118 0.7499446 ) 393 Si tau( 393) = ( 0.3127238 0.0626545 0.8123752 ) 394 Si tau( 394) = ( 0.3750865 0.1253524 0.7497510 ) 395 Si tau( 395) = ( 0.4376460 0.1887447 0.8112886 ) 396 Si tau( 396) = ( 0.3751586 -0.0000050 0.8749038 ) 397 Si tau( 397) = ( 0.4376117 0.0628425 0.9372298 ) 398 Si tau( 398) = ( 0.2501375 0.1250604 0.8749613 ) 399 Si tau( 399) = ( 0.3127224 0.1877222 0.9373090 ) 400 Si tau( 400) = ( 0.5000007 -0.0000008 0.7498118 ) 401 Si tau( 401) = ( 0.5624205 0.0626694 0.8123237 ) 402 Si tau( 402) = ( 0.6247678 0.1253240 0.7497909 ) 403 Si tau( 403) = ( 0.6874037 0.1875684 0.8124580 ) 404 Si tau( 404) = ( 0.6248473 -0.0000050 0.8749039 ) 405 Si tau( 405) = ( 0.6873522 0.0625138 0.9375194 ) 406 Si tau( 406) = ( 0.4998717 0.1257192 0.8742954 ) 407 Si tau( 407) = ( 0.5624221 0.1878136 0.9372360 ) 408 Si tau( 408) = ( 0.7497925 0.0000068 0.7499440 ) 409 Si tau( 409) = ( 0.8123739 0.0624964 0.8124523 ) 410 Si tau( 410) = ( 0.8748784 0.1250132 0.7499412 ) 411 Si tau( 411) = ( 0.9373863 0.1875488 0.8124703 ) 412 Si tau( 412) = ( 0.8749341 -0.0000056 0.8749293 ) 413 Si tau( 413) = ( 0.9374595 0.0625485 0.9374525 ) 414 Si tau( 414) = ( 0.7498727 0.1250163 0.8749980 ) 415 Si tau( 415) = ( 0.8123821 0.1875569 0.9375195 ) 416 Si tau( 416) = ( 0.0000879 0.2499815 0.7500639 ) 417 Si tau( 417) = ( 0.0625707 0.3125631 0.8125551 ) 418 Si tau( 418) = ( 0.1250522 0.3750515 0.7500190 ) 419 Si tau( 419) = ( 0.1878347 0.4376098 0.8121771 ) 420 Si tau( 420) = ( 0.1251579 0.2500706 0.8749812 ) 421 Si tau( 421) = ( 0.1878697 0.3126222 0.9372826 ) 422 Si tau( 422) = ( 0.0001444 0.3750180 0.8752281 ) 423 Si tau( 423) = ( 0.0627582 0.4375151 0.9376172 ) 424 Si tau( 424) = ( 0.2501405 0.2501656 0.7498497 ) 425 Si tau( 425) = ( 0.3130245 0.3129494 0.8116353 ) 426 Si tau( 426) = ( 0.3753022 0.3755824 0.7486057 ) 427 Si tau( 427) = ( 0.4377702 0.4377647 0.8115254 ) 428 Si tau( 428) = ( 0.3750755 0.2503673 0.8745510 ) 429 Si tau( 429) = ( 0.4375877 0.3127416 0.9372450 ) 430 Si tau( 430) = ( 0.2503976 0.3750759 0.8745528 ) 431 Si tau( 431) = ( 0.3127554 0.4375981 0.9372389 ) 432 Si tau( 432) = ( 0.4996199 0.2520566 0.7478796 ) 433 Si tau( 433) = ( 0.5624041 0.3130715 0.8115374 ) 434 Si tau( 434) = ( 0.6241696 0.3757694 0.7483383 ) 435 Si tau( 435) = ( 0.6869352 0.4375678 0.8116099 ) 436 Si tau( 436) = ( 0.6247117 0.2504154 0.8744696 ) 437 Si tau( 437) = ( 0.6872699 0.3126557 0.9373174 ) 438 Si tau( 438) = ( 0.4999492 0.3752378 0.8744621 ) 439 Si tau( 439) = ( 0.5624105 0.4375844 0.9372429 ) 440 Si tau( 440) = ( 0.7498196 0.2501120 0.7499221 ) 441 Si tau( 441) = ( 0.8123734 0.3125622 0.8124680 ) 442 Si tau( 442) = ( 0.8753518 0.3749651 0.7503382 ) 443 Si tau( 443) = ( 0.9376649 0.4375349 0.8127873 ) 444 Si tau( 444) = ( 0.8748840 0.2500693 0.8750070 ) 445 Si tau( 445) = ( 0.9373688 0.3125612 0.9375764 ) 446 Si tau( 446) = ( 0.7494899 0.3751930 0.8744976 ) 447 Si tau( 447) = ( 0.8121055 0.4374989 0.9372767 ) 448 Si tau( 448) = ( -0.0000012 0.4999968 0.7501032 ) 449 Si tau( 449) = ( 0.0623316 0.5624625 0.8127858 ) 450 Si tau( 450) = ( 0.1246502 0.6250305 0.7503354 ) 451 Si tau( 451) = ( 0.1876244 0.6874424 0.8124634 ) 452 Si tau( 452) = ( 0.1252311 0.4999754 0.8749244 ) 453 Si tau( 453) = ( 0.1878887 0.5624922 0.9372853 ) 454 Si tau( 454) = ( -0.0001421 0.6249815 0.8752299 ) 455 Si tau( 455) = ( 0.0626340 0.6874347 0.9375745 ) 456 Si tau( 456) = ( 0.2504089 0.4999478 0.7492624 ) 457 Si tau( 457) = ( 0.3130665 0.5624362 0.8116013 ) 458 Si tau( 458) = ( 0.3758552 0.6242086 0.7483029 ) 459 Si tau( 459) = ( 0.4375962 0.6869273 0.8115352 ) 460 Si tau( 460) = ( 0.3752716 0.4999525 0.8744599 ) 461 Si tau( 461) = ( 0.4375912 0.5624164 0.9372524 ) 462 Si tau( 462) = ( 0.2504972 0.6248181 0.8745134 ) 463 Si tau( 463) = ( 0.3127299 0.6873453 0.9373253 ) 464 Si tau( 464) = ( 0.4999840 0.5000024 0.7482860 ) 465 Si tau( 465) = ( 0.5622365 0.5622231 0.8115222 ) 466 Si tau( 466) = ( 0.6246749 0.6244208 0.7485684 ) 467 Si tau( 467) = ( 0.6869783 0.6870464 0.8116327 ) 468 Si tau( 468) = ( 0.6247402 0.5000306 0.8744545 ) 469 Si tau( 469) = ( 0.6872381 0.5623954 0.9372396 ) 470 Si tau( 470) = ( 0.5000629 0.6247512 0.8744674 ) 471 Si tau( 471) = ( 0.5624053 0.6872549 0.9372529 ) 472 Si tau( 472) = ( 0.7495680 0.5000340 0.7492583 ) 473 Si tau( 473) = ( 0.8121559 0.5623769 0.8121643 ) 474 Si tau( 474) = ( 0.8749531 0.6249496 0.7500197 ) 475 Si tau( 475) = ( 0.9374364 0.6874412 0.8125592 ) 476 Si tau( 476) = ( 0.8747675 0.5000261 0.8749240 ) 477 Si tau( 477) = ( 0.9372441 0.5624877 0.9376190 ) 478 Si tau( 478) = ( 0.7496135 0.6249094 0.8745644 ) 479 Si tau( 479) = ( 0.8121302 0.6873825 0.9372870 ) 480 Si tau( 480) = ( -0.0000850 0.7500202 0.7500600 ) 481 Si tau( 481) = ( 0.0626161 0.8124428 0.8124720 ) 482 Si tau( 482) = ( 0.1251155 0.8749817 0.7499453 ) 483 Si tau( 483) = ( 0.1876246 0.9374917 0.8124546 ) 484 Si tau( 484) = ( 0.1251183 0.7499237 0.8750041 ) 485 Si tau( 485) = ( 0.1876201 0.8124360 0.9375180 ) 486 Si tau( 486) = ( -0.0000063 0.8749227 0.8749194 ) 487 Si tau( 487) = ( 0.0625395 0.9374515 0.9374509 ) 488 Si tau( 488) = ( 0.2501776 0.7498918 0.7499239 ) 489 Si tau( 489) = ( 0.3125943 0.8124329 0.8124567 ) 490 Si tau( 490) = ( 0.3752279 0.8746755 0.7497951 ) 491 Si tau( 491) = ( 0.4375771 0.9373262 0.8123158 ) 492 Si tau( 492) = ( 0.3752720 0.7495973 0.8744830 ) 493 Si tau( 493) = ( 0.4375762 0.8121842 0.9372413 ) 494 Si tau( 494) = ( 0.2501297 0.8749752 0.8749968 ) 495 Si tau( 495) = ( 0.3126463 0.9374798 0.9375195 ) 496 Si tau( 496) = ( 0.5003981 0.7479044 0.7478295 ) 497 Si tau( 497) = ( 0.5623475 0.8112471 0.8112759 ) 498 Si tau( 498) = ( 0.6249164 0.8746588 0.7497576 ) 499 Si tau( 499) = ( 0.6872812 0.9373438 0.8123753 ) 500 Si tau( 500) = ( 0.6249217 0.7496343 0.8745655 ) 501 Si tau( 501) = ( 0.6872810 0.8122794 0.9373093 ) 502 Si tau( 502) = ( 0.5001172 0.8742834 0.8743008 ) 503 Si tau( 503) = ( 0.5623945 0.9371556 0.9372309 ) 504 Si tau( 504) = ( 0.7498761 0.7498416 0.7498487 ) 505 Si tau( 505) = ( 0.8123244 0.8123957 0.8124247 ) 506 Si tau( 506) = ( 0.8748351 0.8749534 0.7499443 ) 507 Si tau( 507) = ( 0.9374563 0.9374553 0.8123984 ) 508 Si tau( 508) = ( 0.8748357 0.7499248 0.8749782 ) 509 Si tau( 509) = ( 0.9374633 0.8123982 0.9374613 ) 510 Si tau( 510) = ( 0.7498594 0.8749371 0.8749588 ) 511 Si tau( 511) = ( 0.8124081 0.9374695 0.9374668 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 821473 G-vectors FFT dimensions: ( 120, 120, 120) Dynamical RAM for wfc: 14.84 MB Dynamical RAM for wfc (w. buffer): 14.84 MB Dynamical RAM for str. fact: 0.12 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 29.66 MB Dynamical RAM for qrad: 0.40 MB Dynamical RAM for rho,v,vnew: 1.01 MB Dynamical RAM for rhoin: 0.34 MB Dynamical RAM for rho*nmix: 1.86 MB Dynamical RAM for G-vectors: 0.49 MB Dynamical RAM for h,s,v(r/c): 766.50 MB Dynamical RAM for : 31.91 MB Dynamical RAM for psi: 59.38 MB Dynamical RAM for hpsi: 59.38 MB Dynamical RAM for wfcinit/wfcrot: 154.96 MB Estimated static dynamical RAM per process > 50.04 MB Estimated max dynamical RAM per process > 967.21 MB Estimated total dynamical RAM > 102.01 GB Initial potential from superposition of free atoms starting charge 2043.74656, renormalised to 2045.00000 Starting wfcs are 2044 randomized atomic wfcs total cpu time spent up to now is 17.7 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.1 secs WARNING: integrated charge= 2044.30000000, expected= 2045.00000000 total energy = -4047.77448759 Ry Harris-Foulkes estimate = -4053.13610341 Ry estimated scf accuracy < 15.66264661 Ry iteration # 2 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 5.0 total cpu time spent up to now is 120.4 secs WARNING: integrated charge= 2044.09418353, expected= 2045.00000000 total energy = -4047.29795840 Ry Harris-Foulkes estimate = -4048.85617986 Ry estimated scf accuracy < 2.27019867 Ry iteration # 3 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 15.0 total cpu time spent up to now is 541.3 secs WARNING: integrated charge= 2044.07061029, expected= 2045.00000000 total energy = -4037.36615648 Ry Harris-Foulkes estimate = -4057.16102388 Ry estimated scf accuracy < 206.62229056 Ry iteration # 4 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 7.0 total cpu time spent up to now is 805.1 secs WARNING: integrated charge= 2044.04939852, expected= 2045.00000000 total energy = -4047.57060285 Ry Harris-Foulkes estimate = -4049.91681448 Ry estimated scf accuracy < 9.18770303 Ry iteration # 5 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.0 total cpu time spent up to now is 899.4 secs WARNING: integrated charge= 2044.03597343, expected= 2045.00000000 total energy = -4048.54679337 Ry Harris-Foulkes estimate = -4048.90786162 Ry estimated scf accuracy < 1.22427954 Ry iteration # 6 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 3.0 total cpu time spent up to now is 942.5 secs WARNING: integrated charge= 2044.02265851, expected= 2045.00000000 total energy = -4048.68624994 Ry Harris-Foulkes estimate = -4048.76730942 Ry estimated scf accuracy < 0.29441987 Ry iteration # 7 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 3.0 total cpu time spent up to now is 988.3 secs WARNING: integrated charge= 2044.00997263, expected= 2045.00000000 total energy = -4048.71124480 Ry Harris-Foulkes estimate = -4048.74980580 Ry estimated scf accuracy < 0.15934156 Ry iteration # 8 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.79E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1032.0 secs WARNING: integrated charge= 2044.00459584, expected= 2045.00000000 total energy = -4048.71852507 Ry Harris-Foulkes estimate = -4048.74279558 Ry estimated scf accuracy < 0.10012264 Ry iteration # 9 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1074.1 secs WARNING: integrated charge= 2044.00203179, expected= 2045.00000000 total energy = -4048.72725468 Ry Harris-Foulkes estimate = -4048.73566857 Ry estimated scf accuracy < 0.03936280 Ry iteration # 10 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1115.0 secs WARNING: integrated charge= 2044.00089228, expected= 2045.00000000 total energy = -4048.73074616 Ry Harris-Foulkes estimate = -4048.73237638 Ry estimated scf accuracy < 0.00766362 Ry iteration # 11 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1158.9 secs WARNING: integrated charge= 2044.00057368, expected= 2045.00000000 total energy = -4048.73135353 Ry Harris-Foulkes estimate = -4048.73182261 Ry estimated scf accuracy < 0.00264302 Ry iteration # 12 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1200.2 secs WARNING: integrated charge= 2043.99897159, expected= 2045.00000000 total energy = -4048.73124859 Ry Harris-Foulkes estimate = -4048.73162085 Ry estimated scf accuracy < 0.00102271 Ry iteration # 13 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1285.3 secs WARNING: integrated charge= 2043.99945826, expected= 2045.00000000 total energy = -4048.73130759 Ry Harris-Foulkes estimate = -4048.73168962 Ry estimated scf accuracy < 0.00179306 Ry iteration # 14 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1341.4 secs WARNING: integrated charge= 2043.99975844, expected= 2045.00000000 total energy = -4048.73146759 Ry Harris-Foulkes estimate = -4048.73153922 Ry estimated scf accuracy < 0.00028301 Ry iteration # 15 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1384.2 secs WARNING: integrated charge= 2043.99989481, expected= 2045.00000000 total energy = -4048.73149920 Ry Harris-Foulkes estimate = -4048.73151519 Ry estimated scf accuracy < 0.00005167 Ry iteration # 16 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1431.9 secs WARNING: integrated charge= 2043.99992870, expected= 2045.00000000 total energy = -4048.73150584 Ry Harris-Foulkes estimate = -4048.73151154 Ry estimated scf accuracy < 0.00001914 Ry iteration # 17 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1476.5 secs WARNING: integrated charge= 2043.99995431, expected= 2045.00000000 total energy = -4048.73150815 Ry Harris-Foulkes estimate = -4048.73150958 Ry estimated scf accuracy < 0.00000427 Ry iteration # 18 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1539.5 secs WARNING: integrated charge= 2043.99997356, expected= 2045.00000000 total energy = -4048.73150866 Ry Harris-Foulkes estimate = -4048.73150936 Ry estimated scf accuracy < 0.00000271 Ry iteration # 19 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1582.8 secs WARNING: integrated charge= 2043.99998462, expected= 2045.00000000 total energy = -4048.73150893 Ry Harris-Foulkes estimate = -4048.73150913 Ry estimated scf accuracy < 0.00000068 Ry iteration # 20 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1641.1 secs WARNING: integrated charge= 2043.99998825, expected= 2045.00000000 total energy = -4048.73150901 Ry Harris-Foulkes estimate = -4048.73150907 Ry estimated scf accuracy < 0.00000017 Ry iteration # 21 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.19E-12, avg # of iterations = 5.0 total cpu time spent up to now is 1723.8 secs WARNING: integrated charge= 2043.99999433, expected= 2045.00000000 total energy = -4048.73150902 Ry Harris-Foulkes estimate = -4048.73150907 Ry estimated scf accuracy < 0.00000019 Ry iteration # 22 ecut= 20.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.19E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1777.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (102471 PWs) bands (ev): -5.8320 -5.5614 -5.5591 -5.5581 -5.5572 -5.5551 -5.5302 -5.2902 -5.2900 -5.2887 -5.2886 -5.2884 -5.2871 -5.2862 -5.2862 -5.2842 -5.2755 -5.2701 -5.2345 -5.0265 -5.0263 -5.0228 -5.0200 -5.0157 -5.0156 -5.0112 -4.9861 -4.7374 -4.7371 -4.7357 -4.7350 -4.7348 -4.7252 -4.4893 -4.4890 -4.4889 -4.4886 -4.4882 -4.4877 -4.4876 -4.4870 -4.4867 -4.4863 -4.4862 -4.4856 -4.4849 -4.4847 -4.4837 -4.4818 -4.4811 -4.4802 -4.4795 -4.4750 -4.4736 -4.4625 -4.4583 -4.4235 -4.2591 -4.2568 -4.2567 -4.2552 -4.2546 -4.2539 -4.2534 -4.2532 -4.2531 -4.2527 -4.2519 -4.2516 -4.2509 -4.2492 -4.2487 -4.2474 -4.2474 -4.2472 -4.2455 -4.2430 -4.2271 -4.2263 -4.2226 -4.1441 -3.7602 -3.7576 -3.7574 -3.7556 -3.7542 -3.7542 -3.7530 -3.7529 -3.7506 -3.7489 -3.7485 -3.7363 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1.8845 1.8845 1.8855 1.8856 1.8881 1.8882 1.8884 1.8894 1.8904 1.8964 1.9054 1.9125 1.9212 1.9214 1.9222 1.9224 1.9227 1.9235 1.9239 1.9243 1.9255 1.9270 1.9278 1.9284 1.9300 1.9301 1.9310 1.9380 1.9409 1.9414 1.9427 1.9434 1.9662 1.9719 1.9783 2.1696 2.2497 2.2548 2.2555 2.2590 2.2605 2.2607 2.2612 2.2618 2.2631 2.2680 2.2683 2.2683 2.2684 2.2689 2.2692 2.2714 2.2744 2.2781 2.2812 2.3648 2.3721 2.3721 2.3735 2.3754 2.3764 2.3774 2.3776 2.3789 2.3852 2.3854 2.3860 2.4385 2.5994 2.6002 2.6012 2.6018 2.6022 2.6024 2.6040 2.6049 2.6058 2.6078 2.6080 2.6085 2.6091 2.6092 2.6099 2.6101 2.6116 2.6117 2.6120 2.6124 2.6160 2.6162 2.6177 2.6255 2.6950 2.6956 2.6958 2.6967 2.6968 2.6984 2.6995 2.7005 2.7010 2.7011 2.7013 2.7025 2.7027 2.7032 2.7034 2.7045 2.7050 2.7054 2.7059 2.7067 2.7076 2.7078 2.7085 2.7095 2.7107 2.7117 2.7120 2.7143 2.7146 2.7154 2.7162 2.7165 2.7166 2.7169 2.7189 2.7190 2.7199 2.7202 2.7204 2.7207 2.7218 2.7234 2.7277 2.7298 2.7299 2.7308 2.7322 2.7334 2.7355 2.7397 2.7462 2.7487 2.7495 2.7631 2.7648 2.7654 2.7654 2.7729 2.7750 2.7751 2.7755 2.7769 2.7787 2.7787 2.7820 2.7822 2.7854 2.7874 2.7885 2.7891 2.7909 2.7948 2.7977 2.7989 2.8658 2.8874 2.8961 3.0915 3.3056 3.3074 3.3079 3.3158 3.3188 3.3204 3.3713 3.3726 3.3744 3.3766 3.3777 3.3836 3.3896 3.3903 3.3925 3.3928 3.3933 3.3936 3.3948 3.3948 3.3961 3.3974 3.3984 3.3989 3.4008 3.4009 3.4015 3.4077 3.4093 3.4111 3.4299 3.4315 3.4316 3.4319 3.4350 3.4398 3.4402 3.4409 3.4411 3.4419 3.4424 3.4426 3.4434 3.4438 3.4460 3.4476 3.4495 3.4496 3.4501 3.4532 3.4534 3.4643 3.4644 3.4651 3.5294 3.5301 3.5303 3.5307 3.5323 3.5343 3.5386 3.5394 3.5395 3.5444 3.5522 3.5547 3.5557 3.5560 3.5564 3.5572 3.5575 3.5583 3.5591 3.5592 3.5593 3.5609 3.5618 3.5623 3.5623 3.5636 3.5647 3.5648 3.5677 3.5682 3.5691 3.5698 3.5711 3.5733 3.5742 3.5764 3.5777 3.5797 3.5800 3.5842 3.5906 3.5985 3.6026 3.6050 3.6353 3.6369 3.6373 3.6472 3.7072 3.7084 3.7090 3.7095 3.7098 3.7103 3.7118 3.7119 3.7125 3.7126 3.7127 3.7131 3.7164 3.7169 3.7172 3.7176 3.7253 3.7256 3.7319 3.7323 3.7332 3.7361 3.7405 3.7410 3.7424 3.7443 3.7498 3.7523 3.7539 3.7579 3.7586 3.7607 3.8088 3.8186 3.8193 3.9256 3.9559 3.9565 3.9576 3.9618 3.9624 3.9624 3.9626 3.9641 3.9643 3.9646 3.9650 3.9667 3.9671 3.9676 3.9682 3.9691 3.9692 3.9693 3.9703 3.9706 3.9713 3.9765 3.9770 3.9775 3.9961 3.9964 3.9978 3.9991 3.9992 3.9992 3.9996 3.9998 4.0051 4.0109 4.0133 4.0133 4.0183 4.0269 4.0326 4.0358 4.0424 4.0532 4.0553 4.0579 4.0610 4.1477 4.1717 4.1762 4.2842 4.2846 4.2850 4.2863 4.2871 4.2875 4.2917 4.2937 4.2976 4.3053 4.3073 4.3075 4.3462 4.3496 4.3497 4.3521 4.3533 4.3541 4.3545 4.3565 4.3584 4.3607 4.3608 4.3630 4.3653 4.3670 4.3676 4.3694 4.3699 4.3738 4.3755 4.3764 4.4176 4.4236 4.4265 4.4509 4.5457 4.5464 4.5471 4.5484 4.5522 4.5526 4.5531 4.5538 4.5544 4.5548 4.5567 4.5664 4.5919 4.5925 4.5932 4.5954 4.5956 4.5957 4.5968 4.5970 4.5987 4.6004 4.6017 4.6037 4.6038 4.6038 4.6041 4.6047 4.6105 4.6140 4.6155 4.6176 4.6293 4.6576 4.6645 4.6663 4.7434 4.7482 4.7506 4.7507 4.7538 4.7610 4.7612 4.7612 4.7647 4.7651 4.7658 4.7684 4.7699 4.7701 4.7709 4.7719 4.7719 4.7774 4.7803 4.7853 4.7863 4.8046 4.8055 4.8063 4.8591 4.8663 4.8684 4.8689 4.8694 4.8714 4.8754 4.8778 4.8804 4.8817 4.8854 4.8895 4.9012 4.9074 4.9139 4.9162 4.9211 4.9240 4.9242 4.9263 4.9264 4.9274 4.9274 4.9278 4.9280 4.9293 4.9317 4.9334 4.9347 4.9351 4.9356 4.9415 4.9417 4.9432 4.9458 4.9596 4.9605 4.9638 4.9798 4.9821 4.9835 4.9859 4.9996 5.0091 5.0163 5.0206 5.0263 5.2464 5.2811 5.2855 5.3863 5.3868 5.3893 5.3920 5.3922 5.3942 5.3951 5.3982 5.3990 5.4093 5.4117 5.4170 5.4372 5.4398 5.4415 5.4427 5.4448 5.4463 5.4495 5.4539 5.4544 5.4563 5.4608 5.4615 5.4684 5.6877 5.7778 5.7967 5.9096 5.9223 5.9227 5.9229 5.9242 5.9284 5.9388 5.9398 5.9408 6.1080 6.1674 6.1729 6.3145 6.5930 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 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 highest occupied, lowest unoccupied level (ev): 6.3145 6.5930 WARNING: integrated charge= 2044.00000000, expected= 2045.00000000 ! total energy = -4048.73150902 Ry Harris-Foulkes estimate = -4048.73150905 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = 1217.77618180 Ry hartree contribution = 276.02462289 Ry xc contribution = -1229.32481714 Ry ewald contribution = -4313.20749657 Ry convergence has been achieved in 22 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000203 -0.00002060 -0.00000393 atom 2 type 1 force = -0.00015995 -0.00020173 -0.00017692 atom 3 type 1 force = -0.00009706 -0.00014771 -0.00011562 atom 4 type 1 force = 0.00015331 -0.00007141 -0.00013888 atom 5 type 1 force = -0.00011000 -0.00006088 -0.00015476 atom 6 type 1 force = 0.00010945 -0.00015475 -0.00005674 atom 7 type 1 force = -0.00008076 -0.00015653 -0.00016155 atom 8 type 1 force = 0.00001345 -0.00010423 -0.00005390 atom 9 type 1 force = -0.00001867 0.00000504 -0.00002929 atom 10 type 1 force = 0.00005951 0.00000865 -0.00003629 atom 11 type 1 force = 0.00011792 0.00006321 -0.00004961 atom 12 type 1 force = 0.00028960 0.00022533 0.00001824 atom 13 type 1 force = 0.00018989 -0.00000706 -0.00010455 atom 14 type 1 force = 0.00030041 -0.00015624 0.00018529 atom 15 type 1 force = -0.00003151 0.00004230 -0.00007494 atom 16 type 1 force = 0.00039916 0.00034040 0.00032627 atom 17 type 1 force = -0.00001505 0.00001347 0.00001988 atom 18 type 1 force = 0.00087424 0.00010854 0.00001651 atom 19 type 1 force = -0.00012414 0.00007885 -0.00001720 atom 20 type 1 force = 0.00017036 -0.00018184 -0.00025589 atom 21 type 1 force = -0.00017780 0.00002899 -0.00010682 atom 22 type 1 force = 0.00026453 -0.00020722 -0.00024725 atom 23 type 1 force = -0.00148638 0.00010309 0.00006218 atom 24 type 1 force = 0.00174495 0.00033243 0.00043023 atom 25 type 1 force = 0.00004129 0.00000070 -0.00002394 atom 26 type 1 force = 0.00021038 -0.00005141 -0.00004831 atom 27 type 1 force = 0.00010199 -0.00014956 0.00010553 atom 28 type 1 force = 0.00003220 -0.00032235 -0.00004680 atom 29 type 1 force = 0.00011178 0.00005215 -0.00015169 atom 30 type 1 force = 0.00004706 -0.00004776 -0.00032621 atom 31 type 1 force = -0.00035390 0.00007416 0.00007137 atom 32 type 1 force = 0.00024046 -0.00032433 -0.00032218 atom 33 type 1 force = 0.00000205 -0.00015925 -0.00000580 atom 34 type 1 force = 0.00006780 -0.00002864 -0.00007383 atom 35 type 1 force = 0.00014816 0.00006196 0.00010171 atom 36 type 1 force = 0.00030777 0.00022314 -0.00005795 atom 37 type 1 force = -0.00002953 -0.00008483 -0.00007623 atom 38 type 1 force = 0.00025031 0.00020194 0.00012744 atom 39 type 1 force = -0.00003989 0.00004661 -0.00015060 atom 40 type 1 force = 0.00002953 0.00002967 -0.00000290 atom 41 type 1 force = 0.00031510 0.00012449 -0.00015734 atom 42 type 1 force = 0.00030196 0.00026049 0.00023062 atom 43 type 1 force = -0.00004298 -0.00001771 -0.00008422 atom 44 type 1 force = 0.00006553 -0.00001693 -0.00005277 atom 45 type 1 force = -0.00050949 -0.00046154 -0.00018213 atom 46 type 1 force = 0.00051696 0.00050191 0.00036891 atom 47 type 1 force = -0.00010756 -0.00047533 -0.00006205 atom 48 type 1 force = 0.00043350 0.00040483 0.00031689 atom 49 type 1 force = 0.00001151 0.00002062 -0.00000100 atom 50 type 1 force = 0.00000694 0.00005308 -0.00021644 atom 51 type 1 force = 0.00010573 -0.00002010 0.00012241 atom 52 type 1 force = -0.00013037 0.00000142 -0.00019819 atom 53 type 1 force = -0.00050598 0.00032691 0.00000948 atom 54 type 1 force = 0.00083624 -0.00072859 -0.00055967 atom 55 type 1 force = -0.00012600 0.00013148 0.00002825 atom 56 type 1 force = -0.00001436 -0.00010920 -0.00002238 atom 57 type 1 force = -0.00034201 0.00012663 0.00011320 atom 58 type 1 force = 0.00000669 -0.00023464 -0.00029286 atom 59 type 1 force = -0.00014637 0.00008563 -0.00014679 atom 60 type 1 force = -0.00023435 -0.00029903 -0.00007570 atom 61 type 1 force = -0.00018254 0.00008873 -0.00002854 atom 62 type 1 force = 0.00019987 -0.00026086 -0.00026051 atom 63 type 1 force = -0.00022046 0.00055351 -0.00004200 atom 64 type 1 force = -0.00020971 -0.00070428 0.00025340 atom 65 type 1 force = -0.00001694 -0.00000144 -0.00003924 atom 66 type 1 force = 0.00019852 0.00028581 -0.00004543 atom 67 type 1 force = 0.00014984 -0.00005307 -0.00012260 atom 68 type 1 force = -0.00003329 0.00024867 -0.00023416 atom 69 type 1 force = 0.00022849 -0.00053189 0.00009188 atom 70 type 1 force = 0.00019333 0.00072875 0.00027677 atom 71 type 1 force = 0.00004430 -0.00002672 -0.00009799 atom 72 type 1 force = -0.00014837 0.00023533 -0.00026083 atom 73 type 1 force = 0.00016533 0.00001652 0.00001297 atom 74 type 1 force = 0.00014684 -0.00002102 -0.00020895 atom 75 type 1 force = -0.00005629 -0.00001327 0.00011666 atom 76 type 1 force = 0.00000764 -0.00006566 -0.00019952 atom 77 type 1 force = -0.00006173 -0.00000343 -0.00017125 atom 78 type 1 force = 0.00000184 0.00010598 -0.00001217 atom 79 type 1 force = 0.00021576 -0.00056756 -0.00004635 atom 80 type 1 force = -0.00086178 0.00073761 -0.00054137 atom 81 type 1 force = 0.00000229 0.00000533 0.00001178 atom 82 type 1 force = -0.00006775 0.00003083 -0.00004030 atom 83 type 1 force = 0.00005850 -0.00002546 -0.00008653 atom 84 type 1 force = -0.00034474 -0.00027311 0.00023441 atom 85 type 1 force = 0.00005424 -0.00002271 -0.00017288 atom 86 type 1 force = -0.00040717 -0.00040764 0.00030341 atom 87 type 1 force = 0.00011372 -0.00014385 0.00003612 atom 88 type 1 force = -0.00053018 -0.00048148 0.00036586 atom 89 type 1 force = -0.00017183 -0.00003275 0.00001418 atom 90 type 1 force = -0.00031708 -0.00027298 -0.00005766 atom 91 type 1 force = -0.00013541 -0.00008665 0.00013567 atom 92 type 1 force = -0.00001340 0.00006528 -0.00006174 atom 93 type 1 force = -0.00021526 0.00053128 0.00008512 atom 94 type 1 force = -0.00004941 -0.00003112 0.00000709 atom 95 type 1 force = 0.00013226 0.00048562 -0.00008698 atom 96 type 1 force = -0.00024464 -0.00020847 0.00016234 atom 97 type 1 force = 0.00000233 0.00019083 -0.00002784 atom 98 type 1 force = -0.00004283 0.00031622 -0.00006329 atom 99 type 1 force = -0.00012245 0.00012781 0.00008110 atom 100 type 1 force = -0.00021900 0.00002548 -0.00007893 atom 101 type 1 force = 0.00016484 -0.00009152 -0.00002750 atom 102 type 1 force = -0.00022551 0.00028661 -0.00032595 atom 103 type 1 force = 0.00007795 0.00014729 -0.00017047 atom 104 type 1 force = -0.00006253 0.00004825 -0.00032834 atom 105 type 1 force = 0.00027791 -0.00008967 0.00015667 atom 106 type 1 force = -0.00019465 0.00019144 -0.00019727 atom 107 type 1 force = 0.00009555 -0.00003481 0.00002684 atom 108 type 1 force = -0.00086210 -0.00004820 0.00003237 atom 109 type 1 force = 0.00049829 -0.00033063 0.00003620 atom 110 type 1 force = -0.00174995 -0.00029189 0.00046133 atom 111 type 1 force = 0.00034136 -0.00007322 0.00009840 atom 112 type 1 force = -0.00023012 0.00018882 -0.00023715 atom 113 type 1 force = 0.00000192 -0.00002618 0.00002313 atom 114 type 1 force = -0.00029581 -0.00027256 0.00002633 atom 115 type 1 force = -0.00014140 -0.00004631 0.00000746 atom 116 type 1 force = -0.00002115 0.00002085 -0.00000260 atom 117 type 1 force = 0.00050918 0.00047977 -0.00017515 atom 118 type 1 force = -0.00041815 -0.00032614 0.00035589 atom 119 type 1 force = 0.00149282 -0.00011729 0.00001412 atom 120 type 1 force = -0.00029401 0.00011964 0.00018266 atom 121 type 1 force = -0.00029073 -0.00013734 -0.00011982 atom 122 type 1 force = -0.00012435 0.00011374 -0.00012634 atom 123 type 1 force = 0.00012281 0.00014941 -0.00013039 atom 124 type 1 force = 0.00014879 0.00018696 -0.00017368 atom 125 type 1 force = 0.00003131 0.00009076 -0.00007711 atom 126 type 1 force = -0.00002794 0.00011325 -0.00007192 atom 127 type 1 force = 0.00003870 -0.00004108 -0.00005387 atom 128 type 1 force = -0.00011943 0.00016518 -0.00007859 atom 129 type 1 force = -0.00000437 0.00000877 -0.00015028 atom 130 type 1 force = 0.00003127 -0.00006179 -0.00008447 atom 131 type 1 force = -0.00004800 0.00003995 -0.00012148 atom 132 type 1 force = 0.00025528 0.00015313 0.00022357 atom 133 type 1 force = 0.00000950 0.00012643 0.00013640 atom 134 type 1 force = 0.00025956 -0.00020091 0.00025190 atom 135 type 1 force = -0.00005162 -0.00009122 0.00002253 atom 136 type 1 force = 0.00003169 0.00003650 0.00004769 atom 137 type 1 force = 0.00033018 -0.00004820 0.00008411 atom 138 type 1 force = 0.00034347 0.00004932 0.00020576 atom 139 type 1 force = -0.00046774 -0.00021868 -0.00060945 atom 140 type 1 force = 0.00035477 0.00018216 0.00034625 atom 141 type 1 force = -0.00012877 -0.00009717 -0.00007912 atom 142 type 1 force = 0.00003045 -0.00016359 -0.00002037 atom 143 type 1 force = -0.00037157 -0.00013261 -0.00044335 atom 144 type 1 force = 0.00032453 0.00010115 0.00026516 atom 145 type 1 force = -0.00001777 -0.00000632 -0.00009159 atom 146 type 1 force = -0.00006033 -0.00024866 -0.00005165 atom 147 type 1 force = -0.00057089 -0.00004435 0.00022085 atom 148 type 1 force = 0.00089496 -0.00038717 -0.00070769 atom 149 type 1 force = 0.00010116 0.00006063 -0.00007743 atom 150 type 1 force = -0.00007852 -0.00030235 0.00002243 atom 151 type 1 force = -0.00004572 -0.00015810 -0.00006693 atom 152 type 1 force = 0.00007599 -0.00021053 -0.00006038 atom 153 type 1 force = -0.00029861 0.00005167 0.00007876 atom 154 type 1 force = 0.00011806 -0.00018677 -0.00033779 atom 155 type 1 force = -0.00018664 -0.00001563 0.00013191 atom 156 type 1 force = 0.00016574 -0.00031220 -0.00027810 atom 157 type 1 force = -0.00003451 -0.00009858 0.00012195 atom 158 type 1 force = -0.00018518 -0.00004137 -0.00069691 atom 159 type 1 force = -0.00020821 -0.00011346 0.00061390 atom 160 type 1 force = -0.00044567 0.00037354 -0.00135040 atom 161 type 1 force = -0.00020231 0.00004784 0.00005399 atom 162 type 1 force = 0.00020783 0.00007222 -0.00000605 atom 163 type 1 force = -0.00010044 -0.00035283 -0.00030204 atom 164 type 1 force = 0.00004564 0.00019415 0.00031073 atom 165 type 1 force = -0.00009869 -0.00039932 -0.00040237 atom 166 type 1 force = 0.00003901 0.00041825 0.00037542 atom 167 type 1 force = -0.00010537 -0.00015039 -0.00018998 atom 168 type 1 force = -0.00018273 -0.00009515 -0.00006365 atom 169 type 1 force = -0.00064268 -0.00045416 -0.00053649 atom 170 type 1 force = 0.00052797 0.00040405 0.00052705 atom 171 type 1 force = -0.00039940 -0.00068147 0.00008920 atom 172 type 1 force = 0.00094529 0.00001193 -0.00012172 atom 173 type 1 force = -0.00058641 -0.00020939 -0.00067604 atom 174 type 1 force = 0.00064121 -0.00007007 0.00056713 atom 175 type 1 force = -0.00030267 -0.00031673 -0.00041012 atom 176 type 1 force = -0.00036295 -0.00021256 0.00044032 atom 177 type 1 force = -0.00261663 0.00074968 0.00085908 atom 178 type 1 force = 0.00444554 0.00089233 0.00039914 atom 179 type 1 force = -0.00098169 0.00065316 0.00099187 atom 180 type 1 force = 0.00101968 -0.00192660 -0.00065209 atom 181 type 1 force = -0.00099852 0.00089430 0.00086947 atom 182 type 1 force = 0.00137295 -0.00037758 -0.00508248 atom 183 type 1 force = -0.00419810 0.00318356 0.00306417 atom 184 type 1 force = 0.00150570 0.01270601 -0.00207493 atom 185 type 1 force = -0.00053229 0.00046184 0.00048125 atom 186 type 1 force = 0.00066854 -0.00074362 -0.00068517 atom 187 type 1 force = -0.00002537 0.00039970 0.00003976 atom 188 type 1 force = 0.00022177 -0.00007037 -0.00011147 atom 189 type 1 force = -0.00002073 0.00010189 0.00038997 atom 190 type 1 force = 0.00028992 -0.00008333 -0.00009055 atom 191 type 1 force = -0.00071204 0.00076868 0.00095305 atom 192 type 1 force = 0.00027800 -0.00012061 -0.00002647 atom 193 type 1 force = -0.00000842 0.00000039 -0.00025227 atom 194 type 1 force = -0.00022749 0.00008839 -0.00012115 atom 195 type 1 force = 0.00002906 -0.00037259 0.00006359 atom 196 type 1 force = -0.00069071 0.00075913 -0.00072664 atom 197 type 1 force = -0.00019282 -0.00007688 -0.00005361 atom 198 type 1 force = -0.00025488 0.00009457 0.00002442 atom 199 type 1 force = 0.00010411 0.00014452 -0.00019459 atom 200 type 1 force = -0.00031606 0.00009685 -0.00011573 atom 201 type 1 force = 0.00041610 -0.00071293 0.00061399 atom 202 type 1 force = -0.00096363 0.00190786 -0.00066135 atom 203 type 1 force = 0.00100395 -0.00061508 0.00101684 atom 204 type 1 force = -0.00441621 -0.00096591 0.00042113 atom 205 type 1 force = 0.00061630 0.00077175 -0.00079084 atom 206 type 1 force = -0.00144089 -0.01275878 -0.00221242 atom 207 type 1 force = 0.00067233 -0.00078724 0.00090028 atom 208 type 1 force = -0.00137158 0.00034205 -0.00505567 atom 209 type 1 force = 0.00001593 0.00001020 0.00019018 atom 210 type 1 force = -0.00098806 0.00001131 -0.00007834 atom 211 type 1 force = 0.00040561 0.00069906 0.00011122 atom 212 type 1 force = -0.00049250 -0.00042030 0.00052335 atom 213 type 1 force = -0.00064216 -0.00074938 -0.00078135 atom 214 type 1 force = 0.00037311 0.00021730 0.00042057 atom 215 type 1 force = 0.00416502 -0.00324130 0.00306942 atom 216 type 1 force = -0.00070729 0.00001171 0.00054362 atom 217 type 1 force = -0.00039132 0.00072865 0.00062450 atom 218 type 1 force = -0.00005955 -0.00019657 0.00031947 atom 219 type 1 force = 0.00009739 0.00032165 -0.00026970 atom 220 type 1 force = -0.00020044 -0.00009139 -0.00000644 atom 221 type 1 force = 0.00019992 0.00011472 -0.00008310 atom 222 type 1 force = 0.00018190 0.00009643 -0.00005927 atom 223 type 1 force = 0.00030196 0.00033022 -0.00042683 atom 224 type 1 force = -0.00008044 -0.00043387 0.00038006 atom 225 type 1 force = 0.00021337 -0.00006994 0.00000821 atom 226 type 1 force = -0.00014553 0.00029119 -0.00027490 atom 227 type 1 force = 0.00020179 -0.00000185 0.00010510 atom 228 type 1 force = -0.00012060 0.00019340 -0.00032986 atom 229 type 1 force = 0.00005750 -0.00012320 0.00040294 atom 230 type 1 force = 0.00043343 -0.00034754 -0.00134989 atom 231 type 1 force = 0.00006263 0.00010572 0.00003754 atom 232 type 1 force = 0.00021822 0.00003629 -0.00065169 atom 233 type 1 force = 0.00054518 -0.00044693 0.00050581 atom 234 type 1 force = -0.00090340 0.00040793 -0.00073979 atom 235 type 1 force = 0.00055432 0.00003358 0.00026693 atom 236 type 1 force = 0.00001478 0.00027410 -0.00008174 atom 237 type 1 force = 0.00101784 -0.00087886 0.00074016 atom 238 type 1 force = -0.00002736 0.00017731 -0.00000723 atom 239 type 1 force = 0.00023313 0.00009476 0.00064497 atom 240 type 1 force = 0.00004561 0.00032657 0.00003160 atom 241 type 1 force = 0.00261787 -0.00077270 0.00088009 atom 242 type 1 force = -0.00034183 -0.00021221 0.00030494 atom 243 type 1 force = 0.00045193 0.00019347 -0.00057582 atom 244 type 1 force = -0.00033047 -0.00006093 0.00019628 atom 245 type 1 force = 0.00066391 0.00027578 -0.00074350 atom 246 type 1 force = -0.00032199 -0.00009746 0.00027962 atom 247 type 1 force = 0.00007770 0.00018779 -0.00010184 atom 248 type 1 force = -0.00001353 0.00015676 0.00003742 atom 249 type 1 force = 0.00061897 0.00044689 -0.00052016 atom 250 type 1 force = -0.00026338 -0.00015164 0.00021400 atom 251 type 1 force = 0.00002815 -0.00002040 -0.00014994 atom 252 type 1 force = -0.00005580 0.00007866 -0.00008549 atom 253 type 1 force = 0.00008884 0.00037997 -0.00038704 atom 254 type 1 force = -0.00002638 -0.00004551 0.00005819 atom 255 type 1 force = 0.00036728 0.00011857 -0.00043307 atom 256 type 1 force = -0.00023392 0.00017834 0.00023814 atom 257 type 1 force = -0.00000107 -0.00000299 0.00000526 atom 258 type 1 force = 0.00021154 -0.00006900 0.00069909 atom 259 type 1 force = 0.00019194 0.00014470 -0.00107519 atom 260 type 1 force = 0.00043906 0.00035963 0.00136200 atom 261 type 1 force = 0.00004816 -0.00012040 -0.00012669 atom 262 type 1 force = -0.00013767 -0.00018052 0.00033614 atom 263 type 1 force = 0.00005561 -0.00009767 -0.00003495 atom 264 type 1 force = -0.00017363 -0.00031211 0.00029599 atom 265 type 1 force = 0.00009923 -0.00002880 -0.00000184 atom 266 type 1 force = 0.00004576 -0.00031010 -0.00004211 atom 267 type 1 force = -0.00010429 -0.00029498 0.00004343 atom 268 type 1 force = -0.00006825 -0.00020561 0.00005828 atom 269 type 1 force = -0.00013479 0.00008297 0.00009040 atom 270 type 1 force = 0.00004458 -0.00024316 0.00004093 atom 271 type 1 force = 0.00020364 -0.00012430 -0.00061243 atom 272 type 1 force = -0.00088074 -0.00040919 0.00070877 atom 273 type 1 force = 0.00000296 0.00002051 -0.00001923 atom 274 type 1 force = -0.00004468 -0.00016929 0.00000501 atom 275 type 1 force = 0.00009883 -0.00030299 -0.00003879 atom 276 type 1 force = -0.00029848 0.00009726 -0.00028112 atom 277 type 1 force = 0.00013331 -0.00006819 0.00008071 atom 278 type 1 force = -0.00033977 0.00006841 -0.00020443 atom 279 type 1 force = 0.00003976 -0.00015295 0.00005597 atom 280 type 1 force = -0.00035509 0.00017723 -0.00032766 atom 281 type 1 force = -0.00007709 0.00000984 -0.00000687 atom 282 type 1 force = -0.00024149 -0.00018018 -0.00022419 atom 283 type 1 force = -0.00018814 0.00014463 0.00108567 atom 284 type 1 force = -0.00004761 0.00005123 -0.00005258 atom 285 type 1 force = -0.00001759 0.00011384 -0.00011632 atom 286 type 1 force = -0.00003392 -0.00005313 0.00010620 atom 287 type 1 force = 0.00037710 -0.00013719 0.00045901 atom 288 type 1 force = -0.00024664 0.00013587 -0.00022421 atom 289 type 1 force = 0.00000058 -0.00020789 0.00000126 atom 290 type 1 force = -0.00029907 -0.00008702 0.00011345 atom 291 type 1 force = -0.00015400 0.00009091 -0.00018300 atom 292 type 1 force = -0.00027647 -0.00012958 0.00002369 atom 293 type 1 force = 0.00002214 0.00009254 -0.00038440 atom 294 type 1 force = -0.00065409 -0.00071515 0.00062861 atom 295 type 1 force = 0.00010360 -0.00013771 0.00020956 atom 296 type 1 force = -0.00024200 -0.00006148 0.00010877 atom 297 type 1 force = 0.00061364 0.00067342 -0.00230246 atom 298 type 1 force = -0.00136539 -0.00038010 0.00510125 atom 299 type 1 force = 0.00188404 0.00108291 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0.00005636 atom 317 type 1 force = 0.00008408 -0.00038227 0.00040340 atom 318 type 1 force = -0.00019650 0.00006901 -0.00000013 atom 319 type 1 force = 0.00034399 -0.00035950 0.00039315 atom 320 type 1 force = -0.00004404 0.00017635 -0.00035744 atom 321 type 1 force = 0.00000034 -0.00001065 0.00001040 atom 322 type 1 force = -0.00018456 0.00012263 0.00005735 atom 323 type 1 force = -0.00015803 -0.00008738 0.00016114 atom 324 type 1 force = 0.00002890 -0.00040331 -0.00038120 atom 325 type 1 force = -0.00023070 0.00009844 0.00005830 atom 326 type 1 force = 0.00002650 -0.00018641 -0.00030550 atom 327 type 1 force = -0.00010268 0.00014138 0.00020160 atom 328 type 1 force = 0.00020821 -0.00007524 -0.00000655 atom 329 type 1 force = -0.00028088 -0.00008478 -0.00007600 atom 330 type 1 force = -0.00041668 0.00039291 -0.00041850 atom 331 type 1 force = 0.00195161 -0.00093670 0.00569921 atom 332 type 1 force = 0.00019203 0.00060940 -0.00099707 atom 333 type 1 force = 0.00051170 -0.00108050 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atom 62 type 1 force = 0.00090643 -0.00014622 -0.00011544 atom 63 type 1 force = 0.00037052 -0.00349407 -0.00141836 atom 64 type 1 force = -0.00016904 0.00349212 0.00093922 atom 65 type 1 force = -0.00006233 0.00001639 -0.00005598 atom 66 type 1 force = 0.00047219 -0.00146441 -0.00060973 atom 67 type 1 force = 0.00093626 0.00096519 -0.00039734 atom 68 type 1 force = 0.00049757 -0.00122220 0.00056942 atom 69 type 1 force = 0.00053861 0.00197827 0.00073357 atom 70 type 1 force = 0.00021266 -0.00346083 0.00096856 atom 71 type 1 force = 0.00055481 0.00189077 -0.00118867 atom 72 type 1 force = -0.00087256 0.00010960 -0.00010006 atom 73 type 1 force = -0.00002886 0.00002674 0.00001276 atom 74 type 1 force = -0.00040341 -0.00067108 -0.00050708 atom 75 type 1 force = -0.00043243 0.00064667 -0.00025090 atom 76 type 1 force = 0.00066942 0.00122045 -0.00049459 atom 77 type 1 force = -0.00082428 0.00143660 -0.00244858 atom 78 type 1 force = 0.00026168 0.00050556 -0.00342828 atom 79 type 1 force = 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0.04386589 -0.03792106 atom 373 type 1 force = 0.06533616 0.03617488 0.00788488 atom 374 type 1 force = -0.00512260 0.03592459 -0.00992144 atom 375 type 1 force = 0.01443913 0.01650043 -0.01292323 atom 376 type 1 force = 0.05836891 0.00438711 -0.00463477 atom 377 type 1 force = 0.03786878 -0.00070535 -0.00674957 atom 378 type 1 force = 0.02421002 -0.00445976 0.00162386 atom 379 type 1 force = 0.01316697 -0.00630714 -0.00927448 atom 380 type 1 force = 0.03111610 -0.00233153 -0.01249165 atom 381 type 1 force = 0.01062250 -0.00407468 -0.01217499 atom 382 type 1 force = 0.04230230 0.00977921 -0.01609786 atom 383 type 1 force = 0.03098339 0.00324848 -0.00603518 atom 384 type 1 force = -0.00017927 -0.00024852 -0.01361382 atom 385 type 1 force = -0.00951673 0.00035137 -0.00987205 atom 386 type 1 force = -0.02248448 0.00364484 -0.01369674 atom 387 type 1 force = -0.03533868 -0.00559186 -0.00531792 atom 388 type 1 force = -0.01468046 -0.00211258 -0.00776536 atom 389 type 1 force = -0.02445444 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0.03268387 -0.02186753 0.00974854 atom 407 type 1 force = 0.01276532 -0.00024346 -0.00138481 atom 408 type 1 force = 0.03160580 -0.00053938 -0.00845541 atom 409 type 1 force = 0.02653331 0.00200097 -0.00759553 atom 410 type 1 force = 0.01898856 0.00229244 -0.01073339 atom 411 type 1 force = 0.01214715 0.00334972 -0.01128004 atom 412 type 1 force = 0.01437606 0.00192190 -0.00803960 atom 413 type 1 force = 0.00709560 0.00219780 -0.00488197 atom 414 type 1 force = 0.03189584 -0.00333802 -0.00594291 atom 415 type 1 force = 0.02961859 -0.00340705 -0.00748051 atom 416 type 1 force = -0.00682555 0.00757027 -0.01827345 atom 417 type 1 force = -0.01309558 0.00021523 -0.01294914 atom 418 type 1 force = -0.03254907 -0.00052935 -0.01895605 atom 419 type 1 force = -0.05165462 -0.01438995 -0.00345656 atom 420 type 1 force = -0.02435720 0.00146476 -0.01177476 atom 421 type 1 force = -0.03632064 -0.00962122 0.00252851 atom 422 type 1 force = -0.00411856 0.00482846 -0.01749638 atom 423 type 1 force = 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0.04861981 -0.00743827 -0.00732650 atom 441 type 1 force = 0.03871122 -0.00168257 -0.01469265 atom 442 type 1 force = 0.02090047 0.00987267 -0.02385460 atom 443 type 1 force = 0.01117912 -0.00715255 -0.02492555 atom 444 type 1 force = 0.02085959 -0.00045562 -0.00976154 atom 445 type 1 force = 0.01393111 -0.00295920 -0.00790186 atom 446 type 1 force = 0.05178260 -0.01934069 0.00600088 atom 447 type 1 force = 0.03694773 0.00326110 -0.00168107 atom 448 type 1 force = 0.00007596 -0.00011885 -0.01531247 atom 449 type 1 force = -0.01113388 0.00702881 -0.02459596 atom 450 type 1 force = -0.02130005 -0.00957760 -0.02390348 atom 451 type 1 force = -0.03935602 0.00249791 -0.01392858 atom 452 type 1 force = -0.03308217 0.00947491 -0.00736033 atom 453 type 1 force = -0.03766123 -0.00282647 -0.00089847 atom 454 type 1 force = 0.00444137 -0.00462173 -0.01707242 atom 455 type 1 force = -0.01371057 0.00246048 -0.00799159 atom 456 type 1 force = -0.08597836 0.03000198 0.00691039 atom 457 type 1 force = -0.06113398 -0.00955291 0.01700107 atom 458 type 1 force = -0.11544747 0.06439663 0.05934877 atom 459 type 1 force = -0.01528057 0.00758518 0.02263364 atom 460 type 1 force = -0.03262563 0.00660772 0.02436037 atom 461 type 1 force = -0.01266647 -0.00057569 0.01534791 atom 462 type 1 force = -0.05273760 0.02029974 0.00718764 atom 463 type 1 force = -0.03239547 0.00161660 -0.00160184 atom 464 type 1 force = -0.00149006 0.00036985 0.08627645 atom 465 type 1 force = 0.03363427 0.00700821 0.05746368 atom 466 type 1 force = 0.06174504 -0.01159869 0.02681191 atom 467 type 1 force = 0.07500183 0.03377883 0.03003111 atom 468 type 1 force = 0.03332026 -0.00818053 0.02440934 atom 469 type 1 force = 0.03407248 0.00489075 0.00864824 atom 470 type 1 force = -0.00736090 0.00384539 0.03357766 atom 471 type 1 force = 0.01807038 0.00274475 0.01501206 atom 472 type 1 force = 0.08579021 -0.03137032 0.00741444 atom 473 type 1 force = 0.05176202 0.01378045 -0.00250749 atom 474 type 1 force = 0.03302344 0.00030378 -0.01930386 atom 475 type 1 force = 0.01344918 0.00006412 -0.01257240 atom 476 type 1 force = 0.03287628 -0.00987091 -0.00777692 atom 477 type 1 force = 0.01778720 0.00575483 -0.00948819 atom 478 type 1 force = 0.04434221 -0.00666798 0.00276558 atom 479 type 1 force = 0.03674970 0.00974967 0.00323733 atom 480 type 1 force = 0.00710554 -0.00730256 -0.01792559 atom 481 type 1 force = -0.01202258 -0.00339351 -0.01158287 atom 482 type 1 force = -0.01910241 -0.00252718 -0.01051020 atom 483 type 1 force = -0.02659299 -0.00242713 -0.00749326 atom 484 type 1 force = -0.02057515 0.00019206 -0.01003008 atom 485 type 1 force = -0.02888360 0.00301609 -0.00764916 atom 486 type 1 force = 0.00249044 -0.00363704 -0.00946449 atom 487 type 1 force = -0.00678840 -0.00183364 -0.00497851 atom 488 type 1 force = -0.04948542 0.00806038 -0.00676536 atom 489 type 1 force = -0.03806505 0.00595155 -0.00928497 atom 490 type 1 force = -0.04059436 0.02356663 0.00283068 atom 491 type 1 force = -0.01670222 0.00275933 -0.01698919 atom 492 type 1 force = -0.05093385 0.02551954 0.01950191 atom 493 type 1 force = -0.01372635 0.00086640 -0.00020142 atom 494 type 1 force = -0.03166016 0.00276770 -0.00597665 atom 495 type 1 force = -0.03807621 -0.00026127 -0.00622490 atom 496 type 1 force = -0.09157759 0.08525958 0.05988766 atom 497 type 1 force = 0.06863372 0.04770173 0.03107206 atom 498 type 1 force = 0.02681548 0.01373612 -0.01558183 atom 499 type 1 force = 0.03876825 0.01081500 -0.00396685 atom 500 type 1 force = 0.02395681 0.00334210 0.00479168 atom 501 type 1 force = 0.04242239 0.01022519 0.00789717 atom 502 type 1 force = -0.03342248 0.02265832 0.01064502 atom 503 type 1 force = 0.03742768 0.00813682 0.00034378 atom 504 type 1 force = 0.04737937 0.00591471 -0.01155583 atom 505 type 1 force = 0.03582048 0.00599449 -0.00522749 atom 506 type 1 force = 0.02268863 -0.00317235 -0.01320547 atom 507 type 1 force = 0.00934598 -0.00056403 -0.01020171 atom 508 type 1 force = 0.02451155 -0.00098560 -0.01132415 atom 509 type 1 force = 0.01027339 -0.00126104 -0.00329090 atom 510 type 1 force = 0.03274207 0.00286410 -0.00715648 atom 511 type 1 force = 0.02420751 0.00188661 -0.00186080 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 0.00000000 atom 38 type 1 force = 0.00000000 0.00000000 0.00000000 atom 39 type 1 force = 0.00000000 0.00000000 0.00000000 atom 40 type 1 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 1 force = 0.00000000 0.00000000 0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 0.00000000 atom 45 type 1 force = 0.00000000 0.00000000 0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 0.00000000 atom 47 type 1 force = 0.00000000 0.00000000 0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 atom 51 type 1 force = 0.00000000 0.00000000 0.00000000 atom 52 type 1 force = 0.00000000 0.00000000 0.00000000 atom 53 type 1 force = 0.00000000 0.00000000 0.00000000 atom 54 type 1 force = 0.00000000 0.00000000 0.00000000 atom 55 type 1 force = 0.00000000 0.00000000 0.00000000 atom 56 type 1 force = 0.00000000 0.00000000 0.00000000 atom 57 type 1 force = 0.00000000 0.00000000 0.00000000 atom 58 type 1 force = 0.00000000 0.00000000 0.00000000 atom 59 type 1 force = 0.00000000 0.00000000 0.00000000 atom 60 type 1 force = 0.00000000 0.00000000 0.00000000 atom 61 type 1 force = 0.00000000 0.00000000 0.00000000 atom 62 type 1 force = 0.00000000 0.00000000 0.00000000 atom 63 type 1 force = 0.00000000 0.00000000 0.00000000 atom 64 type 1 force = 0.00000000 0.00000000 0.00000000 atom 65 type 1 force = 0.00000000 0.00000000 0.00000000 atom 66 type 1 force = 0.00000000 0.00000000 0.00000000 atom 67 type 1 force = 0.00000000 0.00000000 0.00000000 atom 68 type 1 force = 0.00000000 0.00000000 0.00000000 atom 69 type 1 force = 0.00000000 0.00000000 0.00000000 atom 70 type 1 force = 0.00000000 0.00000000 0.00000000 atom 71 type 1 force = 0.00000000 0.00000000 0.00000000 atom 72 type 1 force = 0.00000000 0.00000000 0.00000000 atom 73 type 1 force = 0.00000000 0.00000000 0.00000000 atom 74 type 1 force = 0.00000000 0.00000000 0.00000000 atom 75 type 1 force = 0.00000000 0.00000000 0.00000000 atom 76 type 1 force = 0.00000000 0.00000000 0.00000000 atom 77 type 1 force = 0.00000000 0.00000000 0.00000000 atom 78 type 1 force = 0.00000000 0.00000000 0.00000000 atom 79 type 1 force = 0.00000000 0.00000000 0.00000000 atom 80 type 1 force = 0.00000000 0.00000000 0.00000000 atom 81 type 1 force = 0.00000000 0.00000000 0.00000000 atom 82 type 1 force = 0.00000000 0.00000000 0.00000000 atom 83 type 1 force = 0.00000000 0.00000000 0.00000000 atom 84 type 1 force = 0.00000000 0.00000000 0.00000000 atom 85 type 1 force = 0.00000000 0.00000000 0.00000000 atom 86 type 1 force = 0.00000000 0.00000000 0.00000000 atom 87 type 1 force = 0.00000000 0.00000000 0.00000000 atom 88 type 1 force = 0.00000000 0.00000000 0.00000000 atom 89 type 1 force = 0.00000000 0.00000000 0.00000000 atom 90 type 1 force = 0.00000000 0.00000000 0.00000000 atom 91 type 1 force = 0.00000000 0.00000000 0.00000000 atom 92 type 1 force = 0.00000000 0.00000000 0.00000000 atom 93 type 1 force = 0.00000000 0.00000000 0.00000000 atom 94 type 1 force = 0.00000000 0.00000000 0.00000000 atom 95 type 1 force = 0.00000000 0.00000000 0.00000000 atom 96 type 1 force = 0.00000000 0.00000000 0.00000000 atom 97 type 1 force = 0.00000000 0.00000000 0.00000000 atom 98 type 1 force = 0.00000000 0.00000000 0.00000000 atom 99 type 1 force = 0.00000000 0.00000000 0.00000000 atom 100 type 1 force = 0.00000000 0.00000000 0.00000000 atom 101 type 1 force = 0.00000000 0.00000000 0.00000000 atom 102 type 1 force = 0.00000000 0.00000000 0.00000000 atom 103 type 1 force = 0.00000000 0.00000000 0.00000000 atom 104 type 1 force = 0.00000000 0.00000000 0.00000000 atom 105 type 1 force = 0.00000000 0.00000000 0.00000000 atom 106 type 1 force = 0.00000000 0.00000000 0.00000000 atom 107 type 1 force = 0.00000000 0.00000000 0.00000000 atom 108 type 1 force = 0.00000000 0.00000000 0.00000000 atom 109 type 1 force = 0.00000000 0.00000000 0.00000000 atom 110 type 1 force = 0.00000000 0.00000000 0.00000000 atom 111 type 1 force = 0.00000000 0.00000000 0.00000000 atom 112 type 1 force = 0.00000000 0.00000000 0.00000000 atom 113 type 1 force = 0.00000000 0.00000000 0.00000000 atom 114 type 1 force = 0.00000000 0.00000000 0.00000000 atom 115 type 1 force = 0.00000000 0.00000000 0.00000000 atom 116 type 1 force = 0.00000000 0.00000000 0.00000000 atom 117 type 1 force = 0.00000000 0.00000000 0.00000000 atom 118 type 1 force = 0.00000000 0.00000000 0.00000000 atom 119 type 1 force = 0.00000000 0.00000000 0.00000000 atom 120 type 1 force = 0.00000000 0.00000000 0.00000000 atom 121 type 1 force = 0.00000000 0.00000000 0.00000000 atom 122 type 1 force = 0.00000000 0.00000000 0.00000000 atom 123 type 1 force = 0.00000000 0.00000000 0.00000000 atom 124 type 1 force = 0.00000000 0.00000000 0.00000000 atom 125 type 1 force = 0.00000000 0.00000000 0.00000000 atom 126 type 1 force = 0.00000000 0.00000000 0.00000000 atom 127 type 1 force = 0.00000000 0.00000000 0.00000000 atom 128 type 1 force = 0.00000000 0.00000000 0.00000000 atom 129 type 1 force = 0.00000000 0.00000000 0.00000000 atom 130 type 1 force = 0.00000000 0.00000000 0.00000000 atom 131 type 1 force = 0.00000000 0.00000000 0.00000000 atom 132 type 1 force = 0.00000000 0.00000000 0.00000000 atom 133 type 1 force = 0.00000000 0.00000000 0.00000000 atom 134 type 1 force = 0.00000000 0.00000000 0.00000000 atom 135 type 1 force = 0.00000000 0.00000000 0.00000000 atom 136 type 1 force = 0.00000000 0.00000000 0.00000000 atom 137 type 1 force = 0.00000000 0.00000000 0.00000000 atom 138 type 1 force = 0.00000000 0.00000000 0.00000000 atom 139 type 1 force = 0.00000000 0.00000000 0.00000000 atom 140 type 1 force = 0.00000000 0.00000000 0.00000000 atom 141 type 1 force = 0.00000000 0.00000000 0.00000000 atom 142 type 1 force = 0.00000000 0.00000000 0.00000000 atom 143 type 1 force = 0.00000000 0.00000000 0.00000000 atom 144 type 1 force = 0.00000000 0.00000000 0.00000000 atom 145 type 1 force = 0.00000000 0.00000000 0.00000000 atom 146 type 1 force = 0.00000000 0.00000000 0.00000000 atom 147 type 1 force = 0.00000000 0.00000000 0.00000000 atom 148 type 1 force = 0.00000000 0.00000000 0.00000000 atom 149 type 1 force = 0.00000000 0.00000000 0.00000000 atom 150 type 1 force = 0.00000000 0.00000000 0.00000000 atom 151 type 1 force = 0.00000000 0.00000000 0.00000000 atom 152 type 1 force = 0.00000000 0.00000000 0.00000000 atom 153 type 1 force = 0.00000000 0.00000000 0.00000000 atom 154 type 1 force = 0.00000000 0.00000000 0.00000000 atom 155 type 1 force = 0.00000000 0.00000000 0.00000000 atom 156 type 1 force = 0.00000000 0.00000000 0.00000000 atom 157 type 1 force = 0.00000000 0.00000000 0.00000000 atom 158 type 1 force = 0.00000000 0.00000000 0.00000000 atom 159 type 1 force = 0.00000000 0.00000000 0.00000000 atom 160 type 1 force = 0.00000000 0.00000000 0.00000000 atom 161 type 1 force = 0.00000000 0.00000000 0.00000000 atom 162 type 1 force = 0.00000000 0.00000000 0.00000000 atom 163 type 1 force = 0.00000000 0.00000000 0.00000000 atom 164 type 1 force = 0.00000000 0.00000000 0.00000000 atom 165 type 1 force = 0.00000000 0.00000000 0.00000000 atom 166 type 1 force = 0.00000000 0.00000000 0.00000000 atom 167 type 1 force = 0.00000000 0.00000000 0.00000000 atom 168 type 1 force = 0.00000000 0.00000000 0.00000000 atom 169 type 1 force = 0.00000000 0.00000000 0.00000000 atom 170 type 1 force = 0.00000000 0.00000000 0.00000000 atom 171 type 1 force = 0.00000000 0.00000000 0.00000000 atom 172 type 1 force = 0.00000000 0.00000000 0.00000000 atom 173 type 1 force = 0.00000000 0.00000000 0.00000000 atom 174 type 1 force = 0.00000000 0.00000000 0.00000000 atom 175 type 1 force = 0.00000000 0.00000000 0.00000000 atom 176 type 1 force = 0.00000000 0.00000000 0.00000000 atom 177 type 1 force = 0.00000000 0.00000000 0.00000000 atom 178 type 1 force = 0.00000000 0.00000000 0.00000000 atom 179 type 1 force = 0.00000000 0.00000000 0.00000000 atom 180 type 1 force = 0.00000000 0.00000000 0.00000000 atom 181 type 1 force = 0.00000000 0.00000000 0.00000000 atom 182 type 1 force = 0.00000000 0.00000000 0.00000000 atom 183 type 1 force = 0.00000000 0.00000000 0.00000000 atom 184 type 1 force = 0.00000000 0.00000000 0.00000000 atom 185 type 1 force = 0.00000000 0.00000000 0.00000000 atom 186 type 1 force = 0.00000000 0.00000000 0.00000000 atom 187 type 1 force = 0.00000000 0.00000000 0.00000000 atom 188 type 1 force = 0.00000000 0.00000000 0.00000000 atom 189 type 1 force = 0.00000000 0.00000000 0.00000000 atom 190 type 1 force = 0.00000000 0.00000000 0.00000000 atom 191 type 1 force = 0.00000000 0.00000000 0.00000000 atom 192 type 1 force = 0.00000000 0.00000000 0.00000000 atom 193 type 1 force = 0.00000000 0.00000000 0.00000000 atom 194 type 1 force = 0.00000000 0.00000000 0.00000000 atom 195 type 1 force = 0.00000000 0.00000000 0.00000000 atom 196 type 1 force = 0.00000000 0.00000000 0.00000000 atom 197 type 1 force = 0.00000000 0.00000000 0.00000000 atom 198 type 1 force = 0.00000000 0.00000000 0.00000000 atom 199 type 1 force = 0.00000000 0.00000000 0.00000000 atom 200 type 1 force = 0.00000000 0.00000000 0.00000000 atom 201 type 1 force = 0.00000000 0.00000000 0.00000000 atom 202 type 1 force = 0.00000000 0.00000000 0.00000000 atom 203 type 1 force = 0.00000000 0.00000000 0.00000000 atom 204 type 1 force = 0.00000000 0.00000000 0.00000000 atom 205 type 1 force = 0.00000000 0.00000000 0.00000000 atom 206 type 1 force = 0.00000000 0.00000000 0.00000000 atom 207 type 1 force = 0.00000000 0.00000000 0.00000000 atom 208 type 1 force = 0.00000000 0.00000000 0.00000000 atom 209 type 1 force = 0.00000000 0.00000000 0.00000000 atom 210 type 1 force = 0.00000000 0.00000000 0.00000000 atom 211 type 1 force = 0.00000000 0.00000000 0.00000000 atom 212 type 1 force = 0.00000000 0.00000000 0.00000000 atom 213 type 1 force = 0.00000000 0.00000000 0.00000000 atom 214 type 1 force = 0.00000000 0.00000000 0.00000000 atom 215 type 1 force = 0.00000000 0.00000000 0.00000000 atom 216 type 1 force = 0.00000000 0.00000000 0.00000000 atom 217 type 1 force = 0.00000000 0.00000000 0.00000000 atom 218 type 1 force = 0.00000000 0.00000000 0.00000000 atom 219 type 1 force = 0.00000000 0.00000000 0.00000000 atom 220 type 1 force = 0.00000000 0.00000000 0.00000000 atom 221 type 1 force = 0.00000000 0.00000000 0.00000000 atom 222 type 1 force = 0.00000000 0.00000000 0.00000000 atom 223 type 1 force = 0.00000000 0.00000000 0.00000000 atom 224 type 1 force = 0.00000000 0.00000000 0.00000000 atom 225 type 1 force = 0.00000000 0.00000000 0.00000000 atom 226 type 1 force = 0.00000000 0.00000000 0.00000000 atom 227 type 1 force = 0.00000000 0.00000000 0.00000000 atom 228 type 1 force = 0.00000000 0.00000000 0.00000000 atom 229 type 1 force = 0.00000000 0.00000000 0.00000000 atom 230 type 1 force = 0.00000000 0.00000000 0.00000000 atom 231 type 1 force = 0.00000000 0.00000000 0.00000000 atom 232 type 1 force = 0.00000000 0.00000000 0.00000000 atom 233 type 1 force = 0.00000000 0.00000000 0.00000000 atom 234 type 1 force = 0.00000000 0.00000000 0.00000000 atom 235 type 1 force = 0.00000000 0.00000000 0.00000000 atom 236 type 1 force = 0.00000000 0.00000000 0.00000000 atom 237 type 1 force = 0.00000000 0.00000000 0.00000000 atom 238 type 1 force = 0.00000000 0.00000000 0.00000000 atom 239 type 1 force = 0.00000000 0.00000000 0.00000000 atom 240 type 1 force = 0.00000000 0.00000000 0.00000000 atom 241 type 1 force = 0.00000000 0.00000000 0.00000000 atom 242 type 1 force = 0.00000000 0.00000000 0.00000000 atom 243 type 1 force = 0.00000000 0.00000000 0.00000000 atom 244 type 1 force = 0.00000000 0.00000000 0.00000000 atom 245 type 1 force = 0.00000000 0.00000000 0.00000000 atom 246 type 1 force = 0.00000000 0.00000000 0.00000000 atom 247 type 1 force = 0.00000000 0.00000000 0.00000000 atom 248 type 1 force = 0.00000000 0.00000000 0.00000000 atom 249 type 1 force = 0.00000000 0.00000000 0.00000000 atom 250 type 1 force = 0.00000000 0.00000000 0.00000000 atom 251 type 1 force = 0.00000000 0.00000000 0.00000000 atom 252 type 1 force = 0.00000000 0.00000000 0.00000000 atom 253 type 1 force = 0.00000000 0.00000000 0.00000000 atom 254 type 1 force = 0.00000000 0.00000000 0.00000000 atom 255 type 1 force = 0.00000000 0.00000000 0.00000000 atom 256 type 1 force = 0.00000000 0.00000000 0.00000000 atom 257 type 1 force = 0.00000000 0.00000000 0.00000000 atom 258 type 1 force = 0.00000000 0.00000000 0.00000000 atom 259 type 1 force = 0.00000000 0.00000000 0.00000000 atom 260 type 1 force = 0.00000000 0.00000000 0.00000000 atom 261 type 1 force = 0.00000000 0.00000000 0.00000000 atom 262 type 1 force = 0.00000000 0.00000000 0.00000000 atom 263 type 1 force = 0.00000000 0.00000000 0.00000000 atom 264 type 1 force = 0.00000000 0.00000000 0.00000000 atom 265 type 1 force = 0.00000000 0.00000000 0.00000000 atom 266 type 1 force = 0.00000000 0.00000000 0.00000000 atom 267 type 1 force = 0.00000000 0.00000000 0.00000000 atom 268 type 1 force = 0.00000000 0.00000000 0.00000000 atom 269 type 1 force = 0.00000000 0.00000000 0.00000000 atom 270 type 1 force = 0.00000000 0.00000000 0.00000000 atom 271 type 1 force = 0.00000000 0.00000000 0.00000000 atom 272 type 1 force = 0.00000000 0.00000000 0.00000000 atom 273 type 1 force = 0.00000000 0.00000000 0.00000000 atom 274 type 1 force = 0.00000000 0.00000000 0.00000000 atom 275 type 1 force = 0.00000000 0.00000000 0.00000000 atom 276 type 1 force = 0.00000000 0.00000000 0.00000000 atom 277 type 1 force = 0.00000000 0.00000000 0.00000000 atom 278 type 1 force = 0.00000000 0.00000000 0.00000000 atom 279 type 1 force = 0.00000000 0.00000000 0.00000000 atom 280 type 1 force = 0.00000000 0.00000000 0.00000000 atom 281 type 1 force = 0.00000000 0.00000000 0.00000000 atom 282 type 1 force = 0.00000000 0.00000000 0.00000000 atom 283 type 1 force = 0.00000000 0.00000000 0.00000000 atom 284 type 1 force = 0.00000000 0.00000000 0.00000000 atom 285 type 1 force = 0.00000000 0.00000000 0.00000000 atom 286 type 1 force = 0.00000000 0.00000000 0.00000000 atom 287 type 1 force = 0.00000000 0.00000000 0.00000000 atom 288 type 1 force = 0.00000000 0.00000000 0.00000000 atom 289 type 1 force = 0.00000000 0.00000000 0.00000000 atom 290 type 1 force = 0.00000000 0.00000000 0.00000000 atom 291 type 1 force = 0.00000000 0.00000000 0.00000000 atom 292 type 1 force = 0.00000000 0.00000000 0.00000000 atom 293 type 1 force = 0.00000000 0.00000000 0.00000000 atom 294 type 1 force = 0.00000000 0.00000000 0.00000000 atom 295 type 1 force = 0.00000000 0.00000000 0.00000000 atom 296 type 1 force = 0.00000000 0.00000000 0.00000000 atom 297 type 1 force = 0.00000000 0.00000000 0.00000000 atom 298 type 1 force = 0.00000000 0.00000000 0.00000000 atom 299 type 1 force = 0.00000000 0.00000000 0.00000000 atom 300 type 1 force = 0.00000000 0.00000000 0.00000000 atom 301 type 1 force = 0.00000000 0.00000000 0.00000000 atom 302 type 1 force = 0.00000000 0.00000000 0.00000000 atom 303 type 1 force = 0.00000000 0.00000000 0.00000000 atom 304 type 1 force = 0.00000000 0.00000000 0.00000000 atom 305 type 1 force = 0.00000000 0.00000000 0.00000000 atom 306 type 1 force = 0.00000000 0.00000000 0.00000000 atom 307 type 1 force = 0.00000000 0.00000000 0.00000000 atom 308 type 1 force = 0.00000000 0.00000000 0.00000000 atom 309 type 1 force = 0.00000000 0.00000000 0.00000000 atom 310 type 1 force = 0.00000000 0.00000000 0.00000000 atom 311 type 1 force = 0.00000000 0.00000000 0.00000000 atom 312 type 1 force = 0.00000000 0.00000000 0.00000000 atom 313 type 1 force = 0.00000000 0.00000000 0.00000000 atom 314 type 1 force = 0.00000000 0.00000000 0.00000000 atom 315 type 1 force = 0.00000000 0.00000000 0.00000000 atom 316 type 1 force = 0.00000000 0.00000000 0.00000000 atom 317 type 1 force = 0.00000000 0.00000000 0.00000000 atom 318 type 1 force = 0.00000000 0.00000000 0.00000000 atom 319 type 1 force = 0.00000000 0.00000000 0.00000000 atom 320 type 1 force = 0.00000000 0.00000000 0.00000000 atom 321 type 1 force = 0.00000000 0.00000000 0.00000000 atom 322 type 1 force = 0.00000000 0.00000000 0.00000000 atom 323 type 1 force = 0.00000000 0.00000000 0.00000000 atom 324 type 1 force = 0.00000000 0.00000000 0.00000000 atom 325 type 1 force = 0.00000000 0.00000000 0.00000000 atom 326 type 1 force = 0.00000000 0.00000000 0.00000000 atom 327 type 1 force = 0.00000000 0.00000000 0.00000000 atom 328 type 1 force = 0.00000000 0.00000000 0.00000000 atom 329 type 1 force = 0.00000000 0.00000000 0.00000000 atom 330 type 1 force = 0.00000000 0.00000000 0.00000000 atom 331 type 1 force = 0.00000000 0.00000000 0.00000000 atom 332 type 1 force = 0.00000000 0.00000000 0.00000000 atom 333 type 1 force = 0.00000000 0.00000000 0.00000000 atom 334 type 1 force = 0.00000000 0.00000000 0.00000000 atom 335 type 1 force = 0.00000000 0.00000000 0.00000000 atom 336 type 1 force = 0.00000000 0.00000000 0.00000000 atom 337 type 1 force = 0.00000000 0.00000000 0.00000000 atom 338 type 1 force = 0.00000000 0.00000000 0.00000000 atom 339 type 1 force = 0.00000000 0.00000000 0.00000000 atom 340 type 1 force = 0.00000000 0.00000000 0.00000000 atom 341 type 1 force = 0.00000000 0.00000000 0.00000000 atom 342 type 1 force = 0.00000000 0.00000000 0.00000000 atom 343 type 1 force = 0.00000000 0.00000000 0.00000000 atom 344 type 1 force = 0.00000000 0.00000000 0.00000000 atom 345 type 1 force = 0.00000000 0.00000000 0.00000000 atom 346 type 1 force = 0.00000000 0.00000000 0.00000000 atom 347 type 1 force = 0.00000000 0.00000000 0.00000000 atom 348 type 1 force = 0.00000000 0.00000000 0.00000000 atom 349 type 1 force = 0.00000000 0.00000000 0.00000000 atom 350 type 1 force = 0.00000000 0.00000000 0.00000000 atom 351 type 1 force = 0.00000000 0.00000000 0.00000000 atom 352 type 1 force = 0.00000000 0.00000000 0.00000000 atom 353 type 1 force = 0.00000000 0.00000000 0.00000000 atom 354 type 1 force = 0.00000000 0.00000000 0.00000000 atom 355 type 1 force = 0.00000000 0.00000000 0.00000000 atom 356 type 1 force = 0.00000000 0.00000000 0.00000000 atom 357 type 1 force = 0.00000000 0.00000000 0.00000000 atom 358 type 1 force = 0.00000000 0.00000000 0.00000000 atom 359 type 1 force = 0.00000000 0.00000000 0.00000000 atom 360 type 1 force = 0.00000000 0.00000000 0.00000000 atom 361 type 1 force = 0.00000000 0.00000000 0.00000000 atom 362 type 1 force = 0.00000000 0.00000000 0.00000000 atom 363 type 1 force = 0.00000000 0.00000000 0.00000000 atom 364 type 1 force = 0.00000000 0.00000000 0.00000000 atom 365 type 1 force = 0.00000000 0.00000000 0.00000000 atom 366 type 1 force = 0.00000000 0.00000000 0.00000000 atom 367 type 1 force = 0.00000000 0.00000000 0.00000000 atom 368 type 1 force = 0.00000000 0.00000000 0.00000000 atom 369 type 1 force = 0.00000000 0.00000000 0.00000000 atom 370 type 1 force = 0.00000000 0.00000000 0.00000000 atom 371 type 1 force = 0.00000000 0.00000000 0.00000000 atom 372 type 1 force = 0.00000000 0.00000000 0.00000000 atom 373 type 1 force = 0.00000000 0.00000000 0.00000000 atom 374 type 1 force = 0.00000000 0.00000000 0.00000000 atom 375 type 1 force = 0.00000000 0.00000000 0.00000000 atom 376 type 1 force = 0.00000000 0.00000000 0.00000000 atom 377 type 1 force = 0.00000000 0.00000000 0.00000000 atom 378 type 1 force = 0.00000000 0.00000000 0.00000000 atom 379 type 1 force = 0.00000000 0.00000000 0.00000000 atom 380 type 1 force = 0.00000000 0.00000000 0.00000000 atom 381 type 1 force = 0.00000000 0.00000000 0.00000000 atom 382 type 1 force = 0.00000000 0.00000000 0.00000000 atom 383 type 1 force = 0.00000000 0.00000000 0.00000000 atom 384 type 1 force = 0.00000000 0.00000000 0.00000000 atom 385 type 1 force = 0.00000000 0.00000000 0.00000000 atom 386 type 1 force = 0.00000000 0.00000000 0.00000000 atom 387 type 1 force = 0.00000000 0.00000000 0.00000000 atom 388 type 1 force = 0.00000000 0.00000000 0.00000000 atom 389 type 1 force = 0.00000000 0.00000000 0.00000000 atom 390 type 1 force = 0.00000000 0.00000000 0.00000000 atom 391 type 1 force = 0.00000000 0.00000000 0.00000000 atom 392 type 1 force = 0.00000000 0.00000000 0.00000000 atom 393 type 1 force = 0.00000000 0.00000000 0.00000000 atom 394 type 1 force = 0.00000000 0.00000000 0.00000000 atom 395 type 1 force = 0.00000000 0.00000000 0.00000000 atom 396 type 1 force = 0.00000000 0.00000000 0.00000000 atom 397 type 1 force = 0.00000000 0.00000000 0.00000000 atom 398 type 1 force = 0.00000000 0.00000000 0.00000000 atom 399 type 1 force = 0.00000000 0.00000000 0.00000000 atom 400 type 1 force = 0.00000000 0.00000000 0.00000000 atom 401 type 1 force = 0.00000000 0.00000000 0.00000000 atom 402 type 1 force = 0.00000000 0.00000000 0.00000000 atom 403 type 1 force = 0.00000000 0.00000000 0.00000000 atom 404 type 1 force = 0.00000000 0.00000000 0.00000000 atom 405 type 1 force = 0.00000000 0.00000000 0.00000000 atom 406 type 1 force = 0.00000000 0.00000000 0.00000000 atom 407 type 1 force = 0.00000000 0.00000000 0.00000000 atom 408 type 1 force = 0.00000000 0.00000000 0.00000000 atom 409 type 1 force = 0.00000000 0.00000000 0.00000000 atom 410 type 1 force = 0.00000000 0.00000000 0.00000000 atom 411 type 1 force = 0.00000000 0.00000000 0.00000000 atom 412 type 1 force = 0.00000000 0.00000000 0.00000000 atom 413 type 1 force = 0.00000000 0.00000000 0.00000000 atom 414 type 1 force = 0.00000000 0.00000000 0.00000000 atom 415 type 1 force = 0.00000000 0.00000000 0.00000000 atom 416 type 1 force = 0.00000000 0.00000000 0.00000000 atom 417 type 1 force = 0.00000000 0.00000000 0.00000000 atom 418 type 1 force = 0.00000000 0.00000000 0.00000000 atom 419 type 1 force = 0.00000000 0.00000000 0.00000000 atom 420 type 1 force = 0.00000000 0.00000000 0.00000000 atom 421 type 1 force = 0.00000000 0.00000000 0.00000000 atom 422 type 1 force = 0.00000000 0.00000000 0.00000000 atom 423 type 1 force = 0.00000000 0.00000000 0.00000000 atom 424 type 1 force = 0.00000000 0.00000000 0.00000000 atom 425 type 1 force = 0.00000000 0.00000000 0.00000000 atom 426 type 1 force = 0.00000000 0.00000000 0.00000000 atom 427 type 1 force = 0.00000000 0.00000000 0.00000000 atom 428 type 1 force = 0.00000000 0.00000000 0.00000000 atom 429 type 1 force = 0.00000000 0.00000000 0.00000000 atom 430 type 1 force = 0.00000000 0.00000000 0.00000000 atom 431 type 1 force = 0.00000000 0.00000000 0.00000000 atom 432 type 1 force = 0.00000000 0.00000000 0.00000000 atom 433 type 1 force = 0.00000000 0.00000000 0.00000000 atom 434 type 1 force = 0.00000000 0.00000000 0.00000000 atom 435 type 1 force = 0.00000000 0.00000000 0.00000000 atom 436 type 1 force = 0.00000000 0.00000000 0.00000000 atom 437 type 1 force = 0.00000000 0.00000000 0.00000000 atom 438 type 1 force = 0.00000000 0.00000000 0.00000000 atom 439 type 1 force = 0.00000000 0.00000000 0.00000000 atom 440 type 1 force = 0.00000000 0.00000000 0.00000000 atom 441 type 1 force = 0.00000000 0.00000000 0.00000000 atom 442 type 1 force = 0.00000000 0.00000000 0.00000000 atom 443 type 1 force = 0.00000000 0.00000000 0.00000000 atom 444 type 1 force = 0.00000000 0.00000000 0.00000000 atom 445 type 1 force = 0.00000000 0.00000000 0.00000000 atom 446 type 1 force = 0.00000000 0.00000000 0.00000000 atom 447 type 1 force = 0.00000000 0.00000000 0.00000000 atom 448 type 1 force = 0.00000000 0.00000000 0.00000000 atom 449 type 1 force = 0.00000000 0.00000000 0.00000000 atom 450 type 1 force = 0.00000000 0.00000000 0.00000000 atom 451 type 1 force = 0.00000000 0.00000000 0.00000000 atom 452 type 1 force = 0.00000000 0.00000000 0.00000000 atom 453 type 1 force = 0.00000000 0.00000000 0.00000000 atom 454 type 1 force = 0.00000000 0.00000000 0.00000000 atom 455 type 1 force = 0.00000000 0.00000000 0.00000000 atom 456 type 1 force = 0.00000000 0.00000000 0.00000000 atom 457 type 1 force = 0.00000000 0.00000000 0.00000000 atom 458 type 1 force = 0.00000000 0.00000000 0.00000000 atom 459 type 1 force = 0.00000000 0.00000000 0.00000000 atom 460 type 1 force = 0.00000000 0.00000000 0.00000000 atom 461 type 1 force = 0.00000000 0.00000000 0.00000000 atom 462 type 1 force = 0.00000000 0.00000000 0.00000000 atom 463 type 1 force = 0.00000000 0.00000000 0.00000000 atom 464 type 1 force = 0.00000000 0.00000000 0.00000000 atom 465 type 1 force = 0.00000000 0.00000000 0.00000000 atom 466 type 1 force = 0.00000000 0.00000000 0.00000000 atom 467 type 1 force = 0.00000000 0.00000000 0.00000000 atom 468 type 1 force = 0.00000000 0.00000000 0.00000000 atom 469 type 1 force = 0.00000000 0.00000000 0.00000000 atom 470 type 1 force = 0.00000000 0.00000000 0.00000000 atom 471 type 1 force = 0.00000000 0.00000000 0.00000000 atom 472 type 1 force = 0.00000000 0.00000000 0.00000000 atom 473 type 1 force = 0.00000000 0.00000000 0.00000000 atom 474 type 1 force = 0.00000000 0.00000000 0.00000000 atom 475 type 1 force = 0.00000000 0.00000000 0.00000000 atom 476 type 1 force = 0.00000000 0.00000000 0.00000000 atom 477 type 1 force = 0.00000000 0.00000000 0.00000000 atom 478 type 1 force = 0.00000000 0.00000000 0.00000000 atom 479 type 1 force = 0.00000000 0.00000000 0.00000000 atom 480 type 1 force = 0.00000000 0.00000000 0.00000000 atom 481 type 1 force = 0.00000000 0.00000000 0.00000000 atom 482 type 1 force = 0.00000000 0.00000000 0.00000000 atom 483 type 1 force = 0.00000000 0.00000000 0.00000000 atom 484 type 1 force = 0.00000000 0.00000000 0.00000000 atom 485 type 1 force = 0.00000000 0.00000000 0.00000000 atom 486 type 1 force = 0.00000000 0.00000000 0.00000000 atom 487 type 1 force = 0.00000000 0.00000000 0.00000000 atom 488 type 1 force = 0.00000000 0.00000000 0.00000000 atom 489 type 1 force = 0.00000000 0.00000000 0.00000000 atom 490 type 1 force = 0.00000000 0.00000000 0.00000000 atom 491 type 1 force = 0.00000000 0.00000000 0.00000000 atom 492 type 1 force = 0.00000000 0.00000000 0.00000000 atom 493 type 1 force = 0.00000000 0.00000000 0.00000000 atom 494 type 1 force = 0.00000000 0.00000000 0.00000000 atom 495 type 1 force = 0.00000000 0.00000000 0.00000000 atom 496 type 1 force = 0.00000000 0.00000000 0.00000000 atom 497 type 1 force = 0.00000000 0.00000000 0.00000000 atom 498 type 1 force = 0.00000000 0.00000000 0.00000000 atom 499 type 1 force = 0.00000000 0.00000000 0.00000000 atom 500 type 1 force = 0.00000000 0.00000000 0.00000000 atom 501 type 1 force = 0.00000000 0.00000000 0.00000000 atom 502 type 1 force = 0.00000000 0.00000000 0.00000000 atom 503 type 1 force = 0.00000000 0.00000000 0.00000000 atom 504 type 1 force = 0.00000000 0.00000000 0.00000000 atom 505 type 1 force = 0.00000000 0.00000000 0.00000000 atom 506 type 1 force = 0.00000000 0.00000000 0.00000000 atom 507 type 1 force = 0.00000000 0.00000000 0.00000000 atom 508 type 1 force = 0.00000000 0.00000000 0.00000000 atom 509 type 1 force = 0.00000000 0.00000000 0.00000000 atom 510 type 1 force = 0.00000000 0.00000000 0.00000000 atom 511 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 0.00000000 atom 38 type 1 force = 0.00000000 0.00000000 0.00000000 atom 39 type 1 force = 0.00000000 0.00000000 0.00000000 atom 40 type 1 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 1 force = 0.00000000 0.00000000 0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 0.00000000 atom 45 type 1 force = 0.00000000 0.00000000 0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 0.00000000 atom 47 type 1 force = 0.00000000 0.00000000 0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 atom 51 type 1 force = 0.00000000 0.00000000 0.00000000 atom 52 type 1 force = 0.00000000 0.00000000 0.00000000 atom 53 type 1 force = 0.00000000 0.00000000 0.00000000 atom 54 type 1 force = 0.00000000 0.00000000 0.00000000 atom 55 type 1 force = 0.00000000 0.00000000 0.00000000 atom 56 type 1 force = 0.00000000 0.00000000 0.00000000 atom 57 type 1 force = 0.00000000 0.00000000 0.00000000 atom 58 type 1 force = 0.00000000 0.00000000 0.00000000 atom 59 type 1 force = 0.00000000 0.00000000 0.00000000 atom 60 type 1 force = 0.00000000 0.00000000 0.00000000 atom 61 type 1 force = 0.00000000 0.00000000 0.00000000 atom 62 type 1 force = 0.00000000 0.00000000 0.00000000 atom 63 type 1 force = 0.00000000 0.00000000 0.00000000 atom 64 type 1 force = 0.00000000 0.00000000 0.00000000 atom 65 type 1 force = 0.00000000 0.00000000 0.00000000 atom 66 type 1 force = 0.00000000 0.00000000 0.00000000 atom 67 type 1 force = 0.00000000 0.00000000 0.00000000 atom 68 type 1 force = 0.00000000 0.00000000 0.00000000 atom 69 type 1 force = 0.00000000 0.00000000 0.00000000 atom 70 type 1 force = 0.00000000 0.00000000 0.00000000 atom 71 type 1 force = 0.00000000 0.00000000 0.00000000 atom 72 type 1 force = 0.00000000 0.00000000 0.00000000 atom 73 type 1 force = 0.00000000 0.00000000 0.00000000 atom 74 type 1 force = 0.00000000 0.00000000 0.00000000 atom 75 type 1 force = 0.00000000 0.00000000 0.00000000 atom 76 type 1 force = 0.00000000 0.00000000 0.00000000 atom 77 type 1 force = 0.00000000 0.00000000 0.00000000 atom 78 type 1 force = 0.00000000 0.00000000 0.00000000 atom 79 type 1 force = 0.00000000 0.00000000 0.00000000 atom 80 type 1 force = 0.00000000 0.00000000 0.00000000 atom 81 type 1 force = 0.00000000 0.00000000 0.00000000 atom 82 type 1 force = 0.00000000 0.00000000 0.00000000 atom 83 type 1 force = 0.00000000 0.00000000 0.00000000 atom 84 type 1 force = 0.00000000 0.00000000 0.00000000 atom 85 type 1 force = 0.00000000 0.00000000 0.00000000 atom 86 type 1 force = 0.00000000 0.00000000 0.00000000 atom 87 type 1 force = 0.00000000 0.00000000 0.00000000 atom 88 type 1 force = 0.00000000 0.00000000 0.00000000 atom 89 type 1 force = 0.00000000 0.00000000 0.00000000 atom 90 type 1 force = 0.00000000 0.00000000 0.00000000 atom 91 type 1 force = 0.00000000 0.00000000 0.00000000 atom 92 type 1 force = 0.00000000 0.00000000 0.00000000 atom 93 type 1 force = 0.00000000 0.00000000 0.00000000 atom 94 type 1 force = 0.00000000 0.00000000 0.00000000 atom 95 type 1 force = 0.00000000 0.00000000 0.00000000 atom 96 type 1 force = 0.00000000 0.00000000 0.00000000 atom 97 type 1 force = 0.00000000 0.00000000 0.00000000 atom 98 type 1 force = 0.00000000 0.00000000 0.00000000 atom 99 type 1 force = 0.00000000 0.00000000 0.00000000 atom 100 type 1 force = 0.00000000 0.00000000 0.00000000 atom 101 type 1 force = 0.00000000 0.00000000 0.00000000 atom 102 type 1 force = 0.00000000 0.00000000 0.00000000 atom 103 type 1 force = 0.00000000 0.00000000 0.00000000 atom 104 type 1 force = 0.00000000 0.00000000 0.00000000 atom 105 type 1 force = 0.00000000 0.00000000 0.00000000 atom 106 type 1 force = 0.00000000 0.00000000 0.00000000 atom 107 type 1 force = 0.00000000 0.00000000 0.00000000 atom 108 type 1 force = 0.00000000 0.00000000 0.00000000 atom 109 type 1 force = 0.00000000 0.00000000 0.00000000 atom 110 type 1 force = 0.00000000 0.00000000 0.00000000 atom 111 type 1 force = 0.00000000 0.00000000 0.00000000 atom 112 type 1 force = 0.00000000 0.00000000 0.00000000 atom 113 type 1 force = 0.00000000 0.00000000 0.00000000 atom 114 type 1 force = 0.00000000 0.00000000 0.00000000 atom 115 type 1 force = 0.00000000 0.00000000 0.00000000 atom 116 type 1 force = 0.00000000 0.00000000 0.00000000 atom 117 type 1 force = 0.00000000 0.00000000 0.00000000 atom 118 type 1 force = 0.00000000 0.00000000 0.00000000 atom 119 type 1 force = 0.00000000 0.00000000 0.00000000 atom 120 type 1 force = 0.00000000 0.00000000 0.00000000 atom 121 type 1 force = 0.00000000 0.00000000 0.00000000 atom 122 type 1 force = 0.00000000 0.00000000 0.00000000 atom 123 type 1 force = 0.00000000 0.00000000 0.00000000 atom 124 type 1 force = 0.00000000 0.00000000 0.00000000 atom 125 type 1 force = 0.00000000 0.00000000 0.00000000 atom 126 type 1 force = 0.00000000 0.00000000 0.00000000 atom 127 type 1 force = 0.00000000 0.00000000 0.00000000 atom 128 type 1 force = 0.00000000 0.00000000 0.00000000 atom 129 type 1 force = 0.00000000 0.00000000 0.00000000 atom 130 type 1 force = 0.00000000 0.00000000 0.00000000 atom 131 type 1 force = 0.00000000 0.00000000 0.00000000 atom 132 type 1 force = 0.00000000 0.00000000 0.00000000 atom 133 type 1 force = 0.00000000 0.00000000 0.00000000 atom 134 type 1 force = 0.00000000 0.00000000 0.00000000 atom 135 type 1 force = 0.00000000 0.00000000 0.00000000 atom 136 type 1 force = 0.00000000 0.00000000 0.00000000 atom 137 type 1 force = 0.00000000 0.00000000 0.00000000 atom 138 type 1 force = 0.00000000 0.00000000 0.00000000 atom 139 type 1 force = 0.00000000 0.00000000 0.00000000 atom 140 type 1 force = 0.00000000 0.00000000 0.00000000 atom 141 type 1 force = 0.00000000 0.00000000 0.00000000 atom 142 type 1 force = 0.00000000 0.00000000 0.00000000 atom 143 type 1 force = 0.00000000 0.00000000 0.00000000 atom 144 type 1 force = 0.00000000 0.00000000 0.00000000 atom 145 type 1 force = 0.00000000 0.00000000 0.00000000 atom 146 type 1 force = 0.00000000 0.00000000 0.00000000 atom 147 type 1 force = 0.00000000 0.00000000 0.00000000 atom 148 type 1 force = 0.00000000 0.00000000 0.00000000 atom 149 type 1 force = 0.00000000 0.00000000 0.00000000 atom 150 type 1 force = 0.00000000 0.00000000 0.00000000 atom 151 type 1 force = 0.00000000 0.00000000 0.00000000 atom 152 type 1 force = 0.00000000 0.00000000 0.00000000 atom 153 type 1 force = 0.00000000 0.00000000 0.00000000 atom 154 type 1 force = 0.00000000 0.00000000 0.00000000 atom 155 type 1 force = 0.00000000 0.00000000 0.00000000 atom 156 type 1 force = 0.00000000 0.00000000 0.00000000 atom 157 type 1 force = 0.00000000 0.00000000 0.00000000 atom 158 type 1 force = 0.00000000 0.00000000 0.00000000 atom 159 type 1 force = 0.00000000 0.00000000 0.00000000 atom 160 type 1 force = 0.00000000 0.00000000 0.00000000 atom 161 type 1 force = 0.00000000 0.00000000 0.00000000 atom 162 type 1 force = 0.00000000 0.00000000 0.00000000 atom 163 type 1 force = 0.00000000 0.00000000 0.00000000 atom 164 type 1 force = 0.00000000 0.00000000 0.00000000 atom 165 type 1 force = 0.00000000 0.00000000 0.00000000 atom 166 type 1 force = 0.00000000 0.00000000 0.00000000 atom 167 type 1 force = 0.00000000 0.00000000 0.00000000 atom 168 type 1 force = 0.00000000 0.00000000 0.00000000 atom 169 type 1 force = 0.00000000 0.00000000 0.00000000 atom 170 type 1 force = 0.00000000 0.00000000 0.00000000 atom 171 type 1 force = 0.00000000 0.00000000 0.00000000 atom 172 type 1 force = 0.00000000 0.00000000 0.00000000 atom 173 type 1 force = 0.00000000 0.00000000 0.00000000 atom 174 type 1 force = 0.00000000 0.00000000 0.00000000 atom 175 type 1 force = 0.00000000 0.00000000 0.00000000 atom 176 type 1 force = 0.00000000 0.00000000 0.00000000 atom 177 type 1 force = 0.00000000 0.00000000 0.00000000 atom 178 type 1 force = 0.00000000 0.00000000 0.00000000 atom 179 type 1 force = 0.00000000 0.00000000 0.00000000 atom 180 type 1 force = 0.00000000 0.00000000 0.00000000 atom 181 type 1 force = 0.00000000 0.00000000 0.00000000 atom 182 type 1 force = 0.00000000 0.00000000 0.00000000 atom 183 type 1 force = 0.00000000 0.00000000 0.00000000 atom 184 type 1 force = 0.00000000 0.00000000 0.00000000 atom 185 type 1 force = 0.00000000 0.00000000 0.00000000 atom 186 type 1 force = 0.00000000 0.00000000 0.00000000 atom 187 type 1 force = 0.00000000 0.00000000 0.00000000 atom 188 type 1 force = 0.00000000 0.00000000 0.00000000 atom 189 type 1 force = 0.00000000 0.00000000 0.00000000 atom 190 type 1 force = 0.00000000 0.00000000 0.00000000 atom 191 type 1 force = 0.00000000 0.00000000 0.00000000 atom 192 type 1 force = 0.00000000 0.00000000 0.00000000 atom 193 type 1 force = 0.00000000 0.00000000 0.00000000 atom 194 type 1 force = 0.00000000 0.00000000 0.00000000 atom 195 type 1 force = 0.00000000 0.00000000 0.00000000 atom 196 type 1 force = 0.00000000 0.00000000 0.00000000 atom 197 type 1 force = 0.00000000 0.00000000 0.00000000 atom 198 type 1 force = 0.00000000 0.00000000 0.00000000 atom 199 type 1 force = 0.00000000 0.00000000 0.00000000 atom 200 type 1 force = 0.00000000 0.00000000 0.00000000 atom 201 type 1 force = 0.00000000 0.00000000 0.00000000 atom 202 type 1 force = 0.00000000 0.00000000 0.00000000 atom 203 type 1 force = 0.00000000 0.00000000 0.00000000 atom 204 type 1 force = 0.00000000 0.00000000 0.00000000 atom 205 type 1 force = 0.00000000 0.00000000 0.00000000 atom 206 type 1 force = 0.00000000 0.00000000 0.00000000 atom 207 type 1 force = 0.00000000 0.00000000 0.00000000 atom 208 type 1 force = 0.00000000 0.00000000 0.00000000 atom 209 type 1 force = 0.00000000 0.00000000 0.00000000 atom 210 type 1 force = 0.00000000 0.00000000 0.00000000 atom 211 type 1 force = 0.00000000 0.00000000 0.00000000 atom 212 type 1 force = 0.00000000 0.00000000 0.00000000 atom 213 type 1 force = 0.00000000 0.00000000 0.00000000 atom 214 type 1 force = 0.00000000 0.00000000 0.00000000 atom 215 type 1 force = 0.00000000 0.00000000 0.00000000 atom 216 type 1 force = 0.00000000 0.00000000 0.00000000 atom 217 type 1 force = 0.00000000 0.00000000 0.00000000 atom 218 type 1 force = 0.00000000 0.00000000 0.00000000 atom 219 type 1 force = 0.00000000 0.00000000 0.00000000 atom 220 type 1 force = 0.00000000 0.00000000 0.00000000 atom 221 type 1 force = 0.00000000 0.00000000 0.00000000 atom 222 type 1 force = 0.00000000 0.00000000 0.00000000 atom 223 type 1 force = 0.00000000 0.00000000 0.00000000 atom 224 type 1 force = 0.00000000 0.00000000 0.00000000 atom 225 type 1 force = 0.00000000 0.00000000 0.00000000 atom 226 type 1 force = 0.00000000 0.00000000 0.00000000 atom 227 type 1 force = 0.00000000 0.00000000 0.00000000 atom 228 type 1 force = 0.00000000 0.00000000 0.00000000 atom 229 type 1 force = 0.00000000 0.00000000 0.00000000 atom 230 type 1 force = 0.00000000 0.00000000 0.00000000 atom 231 type 1 force = 0.00000000 0.00000000 0.00000000 atom 232 type 1 force = 0.00000000 0.00000000 0.00000000 atom 233 type 1 force = 0.00000000 0.00000000 0.00000000 atom 234 type 1 force = 0.00000000 0.00000000 0.00000000 atom 235 type 1 force = 0.00000000 0.00000000 0.00000000 atom 236 type 1 force = 0.00000000 0.00000000 0.00000000 atom 237 type 1 force = 0.00000000 0.00000000 0.00000000 atom 238 type 1 force = 0.00000000 0.00000000 0.00000000 atom 239 type 1 force = 0.00000000 0.00000000 0.00000000 atom 240 type 1 force = 0.00000000 0.00000000 0.00000000 atom 241 type 1 force = 0.00000000 0.00000000 0.00000000 atom 242 type 1 force = 0.00000000 0.00000000 0.00000000 atom 243 type 1 force = 0.00000000 0.00000000 0.00000000 atom 244 type 1 force = 0.00000000 0.00000000 0.00000000 atom 245 type 1 force = 0.00000000 0.00000000 0.00000000 atom 246 type 1 force = 0.00000000 0.00000000 0.00000000 atom 247 type 1 force = 0.00000000 0.00000000 0.00000000 atom 248 type 1 force = 0.00000000 0.00000000 0.00000000 atom 249 type 1 force = 0.00000000 0.00000000 0.00000000 atom 250 type 1 force = 0.00000000 0.00000000 0.00000000 atom 251 type 1 force = 0.00000000 0.00000000 0.00000000 atom 252 type 1 force = 0.00000000 0.00000000 0.00000000 atom 253 type 1 force = 0.00000000 0.00000000 0.00000000 atom 254 type 1 force = 0.00000000 0.00000000 0.00000000 atom 255 type 1 force = 0.00000000 0.00000000 0.00000000 atom 256 type 1 force = 0.00000000 0.00000000 0.00000000 atom 257 type 1 force = 0.00000000 0.00000000 0.00000000 atom 258 type 1 force = 0.00000000 0.00000000 0.00000000 atom 259 type 1 force = 0.00000000 0.00000000 0.00000000 atom 260 type 1 force = 0.00000000 0.00000000 0.00000000 atom 261 type 1 force = 0.00000000 0.00000000 0.00000000 atom 262 type 1 force = 0.00000000 0.00000000 0.00000000 atom 263 type 1 force = 0.00000000 0.00000000 0.00000000 atom 264 type 1 force = 0.00000000 0.00000000 0.00000000 atom 265 type 1 force = 0.00000000 0.00000000 0.00000000 atom 266 type 1 force = 0.00000000 0.00000000 0.00000000 atom 267 type 1 force = 0.00000000 0.00000000 0.00000000 atom 268 type 1 force = 0.00000000 0.00000000 0.00000000 atom 269 type 1 force = 0.00000000 0.00000000 0.00000000 atom 270 type 1 force = 0.00000000 0.00000000 0.00000000 atom 271 type 1 force = 0.00000000 0.00000000 0.00000000 atom 272 type 1 force = 0.00000000 0.00000000 0.00000000 atom 273 type 1 force = 0.00000000 0.00000000 0.00000000 atom 274 type 1 force = 0.00000000 0.00000000 0.00000000 atom 275 type 1 force = 0.00000000 0.00000000 0.00000000 atom 276 type 1 force = 0.00000000 0.00000000 0.00000000 atom 277 type 1 force = 0.00000000 0.00000000 0.00000000 atom 278 type 1 force = 0.00000000 0.00000000 0.00000000 atom 279 type 1 force = 0.00000000 0.00000000 0.00000000 atom 280 type 1 force = 0.00000000 0.00000000 0.00000000 atom 281 type 1 force = 0.00000000 0.00000000 0.00000000 atom 282 type 1 force = 0.00000000 0.00000000 0.00000000 atom 283 type 1 force = 0.00000000 0.00000000 0.00000000 atom 284 type 1 force = 0.00000000 0.00000000 0.00000000 atom 285 type 1 force = 0.00000000 0.00000000 0.00000000 atom 286 type 1 force = 0.00000000 0.00000000 0.00000000 atom 287 type 1 force = 0.00000000 0.00000000 0.00000000 atom 288 type 1 force = 0.00000000 0.00000000 0.00000000 atom 289 type 1 force = 0.00000000 0.00000000 0.00000000 atom 290 type 1 force = 0.00000000 0.00000000 0.00000000 atom 291 type 1 force = 0.00000000 0.00000000 0.00000000 atom 292 type 1 force = 0.00000000 0.00000000 0.00000000 atom 293 type 1 force = 0.00000000 0.00000000 0.00000000 atom 294 type 1 force = 0.00000000 0.00000000 0.00000000 atom 295 type 1 force = 0.00000000 0.00000000 0.00000000 atom 296 type 1 force = 0.00000000 0.00000000 0.00000000 atom 297 type 1 force = 0.00000000 0.00000000 0.00000000 atom 298 type 1 force = 0.00000000 0.00000000 0.00000000 atom 299 type 1 force = 0.00000000 0.00000000 0.00000000 atom 300 type 1 force = 0.00000000 0.00000000 0.00000000 atom 301 type 1 force = 0.00000000 0.00000000 0.00000000 atom 302 type 1 force = 0.00000000 0.00000000 0.00000000 atom 303 type 1 force = 0.00000000 0.00000000 0.00000000 atom 304 type 1 force = 0.00000000 0.00000000 0.00000000 atom 305 type 1 force = 0.00000000 0.00000000 0.00000000 atom 306 type 1 force = 0.00000000 0.00000000 0.00000000 atom 307 type 1 force = 0.00000000 0.00000000 0.00000000 atom 308 type 1 force = 0.00000000 0.00000000 0.00000000 atom 309 type 1 force = 0.00000000 0.00000000 0.00000000 atom 310 type 1 force = 0.00000000 0.00000000 0.00000000 atom 311 type 1 force = 0.00000000 0.00000000 0.00000000 atom 312 type 1 force = 0.00000000 0.00000000 0.00000000 atom 313 type 1 force = 0.00000000 0.00000000 0.00000000 atom 314 type 1 force = 0.00000000 0.00000000 0.00000000 atom 315 type 1 force = 0.00000000 0.00000000 0.00000000 atom 316 type 1 force = 0.00000000 0.00000000 0.00000000 atom 317 type 1 force = 0.00000000 0.00000000 0.00000000 atom 318 type 1 force = 0.00000000 0.00000000 0.00000000 atom 319 type 1 force = 0.00000000 0.00000000 0.00000000 atom 320 type 1 force = 0.00000000 0.00000000 0.00000000 atom 321 type 1 force = 0.00000000 0.00000000 0.00000000 atom 322 type 1 force = 0.00000000 0.00000000 0.00000000 atom 323 type 1 force = 0.00000000 0.00000000 0.00000000 atom 324 type 1 force = 0.00000000 0.00000000 0.00000000 atom 325 type 1 force = 0.00000000 0.00000000 0.00000000 atom 326 type 1 force = 0.00000000 0.00000000 0.00000000 atom 327 type 1 force = 0.00000000 0.00000000 0.00000000 atom 328 type 1 force = 0.00000000 0.00000000 0.00000000 atom 329 type 1 force = 0.00000000 0.00000000 0.00000000 atom 330 type 1 force = 0.00000000 0.00000000 0.00000000 atom 331 type 1 force = 0.00000000 0.00000000 0.00000000 atom 332 type 1 force = 0.00000000 0.00000000 0.00000000 atom 333 type 1 force = 0.00000000 0.00000000 0.00000000 atom 334 type 1 force = 0.00000000 0.00000000 0.00000000 atom 335 type 1 force = 0.00000000 0.00000000 0.00000000 atom 336 type 1 force = 0.00000000 0.00000000 0.00000000 atom 337 type 1 force = 0.00000000 0.00000000 0.00000000 atom 338 type 1 force = 0.00000000 0.00000000 0.00000000 atom 339 type 1 force = 0.00000000 0.00000000 0.00000000 atom 340 type 1 force = 0.00000000 0.00000000 0.00000000 atom 341 type 1 force = 0.00000000 0.00000000 0.00000000 atom 342 type 1 force = 0.00000000 0.00000000 0.00000000 atom 343 type 1 force = 0.00000000 0.00000000 0.00000000 atom 344 type 1 force = 0.00000000 0.00000000 0.00000000 atom 345 type 1 force = 0.00000000 0.00000000 0.00000000 atom 346 type 1 force = 0.00000000 0.00000000 0.00000000 atom 347 type 1 force = 0.00000000 0.00000000 0.00000000 atom 348 type 1 force = 0.00000000 0.00000000 0.00000000 atom 349 type 1 force = 0.00000000 0.00000000 0.00000000 atom 350 type 1 force = 0.00000000 0.00000000 0.00000000 atom 351 type 1 force = 0.00000000 0.00000000 0.00000000 atom 352 type 1 force = 0.00000000 0.00000000 0.00000000 atom 353 type 1 force = 0.00000000 0.00000000 0.00000000 atom 354 type 1 force = 0.00000000 0.00000000 0.00000000 atom 355 type 1 force = 0.00000000 0.00000000 0.00000000 atom 356 type 1 force = 0.00000000 0.00000000 0.00000000 atom 357 type 1 force = 0.00000000 0.00000000 0.00000000 atom 358 type 1 force = 0.00000000 0.00000000 0.00000000 atom 359 type 1 force = 0.00000000 0.00000000 0.00000000 atom 360 type 1 force = 0.00000000 0.00000000 0.00000000 atom 361 type 1 force = 0.00000000 0.00000000 0.00000000 atom 362 type 1 force = 0.00000000 0.00000000 0.00000000 atom 363 type 1 force = 0.00000000 0.00000000 0.00000000 atom 364 type 1 force = 0.00000000 0.00000000 0.00000000 atom 365 type 1 force = 0.00000000 0.00000000 0.00000000 atom 366 type 1 force = 0.00000000 0.00000000 0.00000000 atom 367 type 1 force = 0.00000000 0.00000000 0.00000000 atom 368 type 1 force = 0.00000000 0.00000000 0.00000000 atom 369 type 1 force = 0.00000000 0.00000000 0.00000000 atom 370 type 1 force = 0.00000000 0.00000000 0.00000000 atom 371 type 1 force = 0.00000000 0.00000000 0.00000000 atom 372 type 1 force = 0.00000000 0.00000000 0.00000000 atom 373 type 1 force = 0.00000000 0.00000000 0.00000000 atom 374 type 1 force = 0.00000000 0.00000000 0.00000000 atom 375 type 1 force = 0.00000000 0.00000000 0.00000000 atom 376 type 1 force = 0.00000000 0.00000000 0.00000000 atom 377 type 1 force = 0.00000000 0.00000000 0.00000000 atom 378 type 1 force = 0.00000000 0.00000000 0.00000000 atom 379 type 1 force = 0.00000000 0.00000000 0.00000000 atom 380 type 1 force = 0.00000000 0.00000000 0.00000000 atom 381 type 1 force = 0.00000000 0.00000000 0.00000000 atom 382 type 1 force = 0.00000000 0.00000000 0.00000000 atom 383 type 1 force = 0.00000000 0.00000000 0.00000000 atom 384 type 1 force = 0.00000000 0.00000000 0.00000000 atom 385 type 1 force = 0.00000000 0.00000000 0.00000000 atom 386 type 1 force = 0.00000000 0.00000000 0.00000000 atom 387 type 1 force = 0.00000000 0.00000000 0.00000000 atom 388 type 1 force = 0.00000000 0.00000000 0.00000000 atom 389 type 1 force = 0.00000000 0.00000000 0.00000000 atom 390 type 1 force = 0.00000000 0.00000000 0.00000000 atom 391 type 1 force = 0.00000000 0.00000000 0.00000000 atom 392 type 1 force = 0.00000000 0.00000000 0.00000000 atom 393 type 1 force = 0.00000000 0.00000000 0.00000000 atom 394 type 1 force = 0.00000000 0.00000000 0.00000000 atom 395 type 1 force = 0.00000000 0.00000000 0.00000000 atom 396 type 1 force = 0.00000000 0.00000000 0.00000000 atom 397 type 1 force = 0.00000000 0.00000000 0.00000000 atom 398 type 1 force = 0.00000000 0.00000000 0.00000000 atom 399 type 1 force = 0.00000000 0.00000000 0.00000000 atom 400 type 1 force = 0.00000000 0.00000000 0.00000000 atom 401 type 1 force = 0.00000000 0.00000000 0.00000000 atom 402 type 1 force = 0.00000000 0.00000000 0.00000000 atom 403 type 1 force = 0.00000000 0.00000000 0.00000000 atom 404 type 1 force = 0.00000000 0.00000000 0.00000000 atom 405 type 1 force = 0.00000000 0.00000000 0.00000000 atom 406 type 1 force = 0.00000000 0.00000000 0.00000000 atom 407 type 1 force = 0.00000000 0.00000000 0.00000000 atom 408 type 1 force = 0.00000000 0.00000000 0.00000000 atom 409 type 1 force = 0.00000000 0.00000000 0.00000000 atom 410 type 1 force = 0.00000000 0.00000000 0.00000000 atom 411 type 1 force = 0.00000000 0.00000000 0.00000000 atom 412 type 1 force = 0.00000000 0.00000000 0.00000000 atom 413 type 1 force = 0.00000000 0.00000000 0.00000000 atom 414 type 1 force = 0.00000000 0.00000000 0.00000000 atom 415 type 1 force = 0.00000000 0.00000000 0.00000000 atom 416 type 1 force = 0.00000000 0.00000000 0.00000000 atom 417 type 1 force = 0.00000000 0.00000000 0.00000000 atom 418 type 1 force = 0.00000000 0.00000000 0.00000000 atom 419 type 1 force = 0.00000000 0.00000000 0.00000000 atom 420 type 1 force = 0.00000000 0.00000000 0.00000000 atom 421 type 1 force = 0.00000000 0.00000000 0.00000000 atom 422 type 1 force = 0.00000000 0.00000000 0.00000000 atom 423 type 1 force = 0.00000000 0.00000000 0.00000000 atom 424 type 1 force = 0.00000000 0.00000000 0.00000000 atom 425 type 1 force = 0.00000000 0.00000000 0.00000000 atom 426 type 1 force = 0.00000000 0.00000000 0.00000000 atom 427 type 1 force = 0.00000000 0.00000000 0.00000000 atom 428 type 1 force = 0.00000000 0.00000000 0.00000000 atom 429 type 1 force = 0.00000000 0.00000000 0.00000000 atom 430 type 1 force = 0.00000000 0.00000000 0.00000000 atom 431 type 1 force = 0.00000000 0.00000000 0.00000000 atom 432 type 1 force = 0.00000000 0.00000000 0.00000000 atom 433 type 1 force = 0.00000000 0.00000000 0.00000000 atom 434 type 1 force = 0.00000000 0.00000000 0.00000000 atom 435 type 1 force = 0.00000000 0.00000000 0.00000000 atom 436 type 1 force = 0.00000000 0.00000000 0.00000000 atom 437 type 1 force = 0.00000000 0.00000000 0.00000000 atom 438 type 1 force = 0.00000000 0.00000000 0.00000000 atom 439 type 1 force = 0.00000000 0.00000000 0.00000000 atom 440 type 1 force = 0.00000000 0.00000000 0.00000000 atom 441 type 1 force = 0.00000000 0.00000000 0.00000000 atom 442 type 1 force = 0.00000000 0.00000000 0.00000000 atom 443 type 1 force = 0.00000000 0.00000000 0.00000000 atom 444 type 1 force = 0.00000000 0.00000000 0.00000000 atom 445 type 1 force = 0.00000000 0.00000000 0.00000000 atom 446 type 1 force = 0.00000000 0.00000000 0.00000000 atom 447 type 1 force = 0.00000000 0.00000000 0.00000000 atom 448 type 1 force = 0.00000000 0.00000000 0.00000000 atom 449 type 1 force = 0.00000000 0.00000000 0.00000000 atom 450 type 1 force = 0.00000000 0.00000000 0.00000000 atom 451 type 1 force = 0.00000000 0.00000000 0.00000000 atom 452 type 1 force = 0.00000000 0.00000000 0.00000000 atom 453 type 1 force = 0.00000000 0.00000000 0.00000000 atom 454 type 1 force = 0.00000000 0.00000000 0.00000000 atom 455 type 1 force = 0.00000000 0.00000000 0.00000000 atom 456 type 1 force = 0.00000000 0.00000000 0.00000000 atom 457 type 1 force = 0.00000000 0.00000000 0.00000000 atom 458 type 1 force = 0.00000000 0.00000000 0.00000000 atom 459 type 1 force = 0.00000000 0.00000000 0.00000000 atom 460 type 1 force = 0.00000000 0.00000000 0.00000000 atom 461 type 1 force = 0.00000000 0.00000000 0.00000000 atom 462 type 1 force = 0.00000000 0.00000000 0.00000000 atom 463 type 1 force = 0.00000000 0.00000000 0.00000000 atom 464 type 1 force = 0.00000000 0.00000000 0.00000000 atom 465 type 1 force = 0.00000000 0.00000000 0.00000000 atom 466 type 1 force = 0.00000000 0.00000000 0.00000000 atom 467 type 1 force = 0.00000000 0.00000000 0.00000000 atom 468 type 1 force = 0.00000000 0.00000000 0.00000000 atom 469 type 1 force = 0.00000000 0.00000000 0.00000000 atom 470 type 1 force = 0.00000000 0.00000000 0.00000000 atom 471 type 1 force = 0.00000000 0.00000000 0.00000000 atom 472 type 1 force = 0.00000000 0.00000000 0.00000000 atom 473 type 1 force = 0.00000000 0.00000000 0.00000000 atom 474 type 1 force = 0.00000000 0.00000000 0.00000000 atom 475 type 1 force = 0.00000000 0.00000000 0.00000000 atom 476 type 1 force = 0.00000000 0.00000000 0.00000000 atom 477 type 1 force = 0.00000000 0.00000000 0.00000000 atom 478 type 1 force = 0.00000000 0.00000000 0.00000000 atom 479 type 1 force = 0.00000000 0.00000000 0.00000000 atom 480 type 1 force = 0.00000000 0.00000000 0.00000000 atom 481 type 1 force = 0.00000000 0.00000000 0.00000000 atom 482 type 1 force = 0.00000000 0.00000000 0.00000000 atom 483 type 1 force = 0.00000000 0.00000000 0.00000000 atom 484 type 1 force = 0.00000000 0.00000000 0.00000000 atom 485 type 1 force = 0.00000000 0.00000000 0.00000000 atom 486 type 1 force = 0.00000000 0.00000000 0.00000000 atom 487 type 1 force = 0.00000000 0.00000000 0.00000000 atom 488 type 1 force = 0.00000000 0.00000000 0.00000000 atom 489 type 1 force = 0.00000000 0.00000000 0.00000000 atom 490 type 1 force = 0.00000000 0.00000000 0.00000000 atom 491 type 1 force = 0.00000000 0.00000000 0.00000000 atom 492 type 1 force = 0.00000000 0.00000000 0.00000000 atom 493 type 1 force = 0.00000000 0.00000000 0.00000000 atom 494 type 1 force = 0.00000000 0.00000000 0.00000000 atom 495 type 1 force = 0.00000000 0.00000000 0.00000000 atom 496 type 1 force = 0.00000000 0.00000000 0.00000000 atom 497 type 1 force = 0.00000000 0.00000000 0.00000000 atom 498 type 1 force = 0.00000000 0.00000000 0.00000000 atom 499 type 1 force = 0.00000000 0.00000000 0.00000000 atom 500 type 1 force = 0.00000000 0.00000000 0.00000000 atom 501 type 1 force = 0.00000000 0.00000000 0.00000000 atom 502 type 1 force = 0.00000000 0.00000000 0.00000000 atom 503 type 1 force = 0.00000000 0.00000000 0.00000000 atom 504 type 1 force = 0.00000000 0.00000000 0.00000000 atom 505 type 1 force = 0.00000000 0.00000000 0.00000000 atom 506 type 1 force = 0.00000000 0.00000000 0.00000000 atom 507 type 1 force = 0.00000000 0.00000000 0.00000000 atom 508 type 1 force = 0.00000000 0.00000000 0.00000000 atom 509 type 1 force = 0.00000000 0.00000000 0.00000000 atom 510 type 1 force = 0.00000000 0.00000000 0.00000000 atom 511 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000008 0.00000545 -0.00000087 atom 2 type 1 force = 0.00000330 -0.00000022 -0.00000564 atom 3 type 1 force = 0.00000691 -0.00000650 -0.00000203 atom 4 type 1 force = 0.00000704 -0.00001197 0.00000062 atom 5 type 1 force = 0.00000414 0.00000595 -0.00001154 atom 6 type 1 force = 0.00000340 0.00000870 -0.00001554 atom 7 type 1 force = -0.00000109 -0.00000487 -0.00000745 atom 8 type 1 force = 0.00000825 -0.00000971 -0.00001041 atom 9 type 1 force = 0.00000186 0.00000640 -0.00000177 atom 10 type 1 force = -0.00000793 0.00000248 -0.00000746 atom 11 type 1 force = -0.00001306 -0.00000439 -0.00000194 atom 12 type 1 force = -0.00000628 -0.00000124 0.00000226 atom 13 type 1 force = -0.00001396 0.00000715 -0.00001525 atom 14 type 1 force = -0.00000702 0.00001317 -0.00001077 atom 15 type 1 force = 0.00000109 0.00000105 -0.00000760 atom 16 type 1 force = -0.00000182 -0.00000098 -0.00000798 atom 17 type 1 force = -0.00000013 0.00000796 -0.00000122 atom 18 type 1 force = 0.00001045 0.00000388 -0.00000637 atom 19 type 1 force = 0.00001277 -0.00000460 -0.00000039 atom 20 type 1 force = 0.00000652 -0.00001147 0.00000145 atom 21 type 1 force = 0.00001446 0.00000762 -0.00001443 atom 22 type 1 force = 0.00000929 0.00001042 -0.00001807 atom 23 type 1 force = 0.00000012 0.00000776 -0.00000329 atom 24 type 1 force = 0.00000216 0.00000765 -0.00000198 atom 25 type 1 force = -0.00000191 0.00000621 -0.00000027 atom 26 type 1 force = -0.00000635 0.00000249 -0.00000418 atom 27 type 1 force = -0.00000655 -0.00000668 0.00000002 atom 28 type 1 force = -0.00000580 -0.00001225 -0.00000093 atom 29 type 1 force = -0.00000501 0.00000691 -0.00001074 atom 30 type 1 force = -0.00000475 0.00000453 -0.00001216 atom 31 type 1 force = 0.00000096 0.00000196 -0.00000475 atom 32 type 1 force = -0.00000647 -0.00000711 -0.00001001 atom 33 type 1 force = 0.00000028 -0.00001972 -0.00000111 atom 34 type 1 force = 0.00000535 -0.00002769 -0.00000161 atom 35 type 1 force = 0.00000849 -0.00002920 -0.00000260 atom 36 type 1 force = 0.00001626 -0.00001924 0.00000232 atom 37 type 1 force = 0.00001011 -0.00001878 -0.00000175 atom 38 type 1 force = 0.00001181 -0.00002175 -0.00000334 atom 39 type 1 force = -0.00000094 -0.00002889 -0.00000254 atom 40 type 1 force = 0.00000810 -0.00001869 0.00000403 atom 41 type 1 force = 0.00000224 -0.00001933 -0.00000313 atom 42 type 1 force = 0.00000674 -0.00001419 0.00000405 atom 43 type 1 force = 0.00001362 -0.00000343 -0.00000167 atom 44 type 1 force = 0.00000988 -0.00000283 -0.00000078 atom 45 type 1 force = -0.00000236 -0.00000594 0.00000415 atom 46 type 1 force = 0.00000200 0.00000118 0.00001049 atom 47 type 1 force = 0.00001463 -0.00001992 0.00000535 atom 48 type 1 force = 0.00002059 -0.00001145 0.00001137 atom 49 type 1 force = -0.00000028 0.00000287 -0.00000127 atom 50 type 1 force = -0.00000422 0.00000012 -0.00000002 atom 51 type 1 force = -0.00001400 -0.00000331 -0.00000116 atom 52 type 1 force = -0.00002058 -0.00000853 0.00000152 atom 53 type 1 force = 0.00000108 -0.00000812 0.00000301 atom 54 type 1 force = -0.00000519 -0.00001142 0.00000288 atom 55 type 1 force = -0.00000180 0.00000122 0.00000427 atom 56 type 1 force = -0.00000960 -0.00000113 0.00000537 atom 57 type 1 force = -0.00000217 -0.00001942 0.00000074 atom 58 type 1 force = -0.00000733 -0.00002634 0.00000364 atom 59 type 1 force = -0.00000813 -0.00002906 0.00000009 atom 60 type 1 force = -0.00000574 -0.00002147 -0.00000072 atom 61 type 1 force = -0.00001234 -0.00002064 0.00000004 atom 62 type 1 force = -0.00000947 -0.00002526 -0.00000748 atom 63 type 1 force = -0.00001214 -0.00001820 0.00000536 atom 64 type 1 force = -0.00002136 -0.00001403 0.00000665 atom 65 type 1 force = 0.00000015 -0.00000572 -0.00000119 atom 66 type 1 force = 0.00000461 0.00001055 -0.00000205 atom 67 type 1 force = 0.00000702 0.00002036 -0.00000157 atom 68 type 1 force = 0.00000528 0.00002149 0.00000072 atom 69 type 1 force = 0.00001383 -0.00000675 0.00000300 atom 70 type 1 force = 0.00001895 0.00000111 0.00000429 atom 71 type 1 force = -0.00000054 0.00002019 -0.00000374 atom 72 type 1 force = 0.00000673 0.00002001 -0.00000990 atom 73 type 1 force = 0.00002391 -0.00000724 -0.00000267 atom 74 type 1 force = 0.00002018 -0.00000507 -0.00000125 atom 75 type 1 force = 0.00001295 -0.00000763 -0.00000297 atom 76 type 1 force = 0.00000406 -0.00000625 -0.00000145 atom 77 type 1 force = 0.00001849 -0.00001064 0.00000360 atom 78 type 1 force = 0.00001218 -0.00001455 0.00000237 atom 79 type 1 force = 0.00001060 0.00000824 0.00000194 atom 80 type 1 force = 0.00000410 0.00000650 -0.00000123 atom 81 type 1 force = -0.00000013 -0.00000763 -0.00000148 atom 82 type 1 force = -0.00000920 -0.00001159 0.00000021 atom 83 type 1 force = -0.00001303 -0.00000749 0.00000025 atom 84 type 1 force = -0.00000510 0.00000856 0.00000524 atom 85 type 1 force = -0.00001732 -0.00000512 0.00000573 atom 86 type 1 force = -0.00001935 -0.00000448 0.00001250 atom 87 type 1 force = 0.00000365 -0.00001321 0.00000268 atom 88 type 1 force = 0.00000067 -0.00000810 0.00000797 atom 89 type 1 force = -0.00002386 -0.00000701 -0.00000017 atom 90 type 1 force = -0.00001547 0.00000667 0.00000472 atom 91 type 1 force = -0.00000692 0.00002046 -0.00000080 atom 92 type 1 force = -0.00000503 0.00002296 -0.00000148 atom 93 type 1 force = -0.00001507 -0.00000599 0.00000432 atom 94 type 1 force = -0.00000998 0.00000645 0.00000370 atom 95 type 1 force = -0.00001311 0.00000900 0.00000633 atom 96 type 1 force = -0.00001056 0.00001544 -0.00000424 atom 97 type 1 force = 0.00000005 0.00002016 -0.00000103 atom 98 type 1 force = 0.00000456 0.00001732 -0.00000287 atom 99 type 1 force = 0.00000570 0.00001531 -0.00000143 atom 100 type 1 force = 0.00000562 0.00000945 -0.00000624 atom 101 type 1 force = 0.00000989 0.00002097 -0.00000300 atom 102 type 1 force = 0.00000438 0.00001335 -0.00001299 atom 103 type 1 force = -0.00000013 0.00001364 -0.00000908 atom 104 type 1 force = 0.00000342 0.00000817 -0.00001352 atom 105 type 1 force = 0.00000029 0.00002009 -0.00000120 atom 106 type 1 force = -0.00000781 0.00001790 -0.00000116 atom 107 type 1 force = -0.00001495 0.00001537 -0.00000129 atom 108 type 1 force = -0.00001125 0.00001073 -0.00000712 atom 109 type 1 force = -0.00000175 0.00000893 0.00000001 atom 110 type 1 force = -0.00000197 -0.00000023 -0.00000446 atom 111 type 1 force = -0.00000170 0.00000862 -0.00000759 atom 112 type 1 force = -0.00000872 0.00000394 -0.00001942 atom 113 type 1 force = -0.00000004 -0.00000321 -0.00000130 atom 114 type 1 force = 0.00000806 0.00000737 0.00000229 atom 115 type 1 force = 0.00001484 0.00001526 -0.00000103 atom 116 type 1 force = 0.00000901 0.00001008 -0.00000679 atom 117 type 1 force = 0.00000465 0.00000593 0.00000350 atom 118 type 1 force = 0.00000388 0.00000749 -0.00000932 atom 119 type 1 force = 0.00000065 0.00000382 -0.00000396 atom 120 type 1 force = 0.00000877 0.00000194 -0.00001099 atom 121 type 1 force = -0.00000037 0.00002007 -0.00000116 atom 122 type 1 force = -0.00000544 0.00001759 0.00000111 atom 123 type 1 force = -0.00000563 0.00001524 -0.00000055 atom 124 type 1 force = -0.00000323 0.00001054 -0.00000583 atom 125 type 1 force = -0.00000920 0.00001879 -0.00000253 atom 126 type 1 force = -0.00000883 0.00001478 -0.00001244 atom 127 type 1 force = -0.00000003 0.00000910 -0.00000789 atom 128 type 1 force = -0.00000345 0.00000426 -0.00001584 atom 129 type 1 force = -0.00000060 0.00000720 -0.00001745 atom 130 type 1 force = 0.00000148 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0.00000820 0.00001260 atom 489 type 1 force = -0.00000363 0.00000728 0.00000836 atom 490 type 1 force = -0.00000691 -0.00000224 0.00001234 atom 491 type 1 force = -0.00000871 0.00000189 0.00001003 atom 492 type 1 force = -0.00000442 0.00000563 -0.00000549 atom 493 type 1 force = -0.00000792 0.00000730 -0.00000464 atom 494 type 1 force = 0.00000015 0.00000906 0.00000638 atom 495 type 1 force = -0.00000899 0.00001021 0.00000482 atom 496 type 1 force = -0.00000397 -0.00001039 -0.00000096 atom 497 type 1 force = 0.00000185 -0.00000065 0.00000330 atom 498 type 1 force = 0.00000368 0.00000045 0.00001606 atom 499 type 1 force = 0.00000839 0.00000353 0.00001851 atom 500 type 1 force = 0.00000151 0.00000872 -0.00000218 atom 501 type 1 force = 0.00000770 0.00001775 -0.00000109 atom 502 type 1 force = -0.00000059 0.00000360 0.00000214 atom 503 type 1 force = 0.00001106 0.00001057 0.00000486 atom 504 type 1 force = -0.00000304 0.00001031 0.00001417 atom 505 type 1 force = -0.00000471 0.00001303 0.00001207 atom 506 type 1 force = -0.00000784 0.00000722 0.00002095 atom 507 type 1 force = -0.00000340 0.00000799 0.00001277 atom 508 type 1 force = -0.00001011 0.00002082 0.00000137 atom 509 type 1 force = -0.00000453 0.00001721 0.00000097 atom 510 type 1 force = 0.00000149 0.00000826 0.00000590 atom 511 type 1 force = -0.00000565 0.00000920 0.00000432 Total force = 0.037575 Total SCF correction = 0.000416 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -8.47 -0.00004657 -0.00000002 0.00000002 -6.85 -0.00 0.00 -0.00000002 -0.00006270 -0.00000002 -0.00 -9.22 -0.00 0.00000002 -0.00000002 -0.00006354 0.00 -0.00 -9.35 kinetic stress (kbar) 2295.29 0.00 -0.00 0.00 2292.82 -0.00 -0.00 -0.00 2292.81 local stress (kbar) -1422.72 0.02 -0.04 0.02 -1429.13 -0.01 -0.04 -0.01 -1430.81 nonloc. stress (kbar) 2844.70 -0.00 0.01 -0.00 2844.44 -0.00 0.01 -0.00 2844.66 hartree stress (kbar) 197.54 -0.00 0.00 -0.00 199.58 0.00 0.00 0.00 199.94 exc-cor stress (kbar) -808.26 0.00 0.00 0.00 -808.26 0.00 0.00 0.00 -808.26 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) -3113.39 -0.02 0.03 -0.02 -3108.67 0.00 0.03 0.00 -3107.68 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D3 stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -4048.7315090165 Ry new trust radius = 0.0130290996 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (crystal) Si 0.000000536 0.000001584 -0.000001715 Si 0.062535656 0.062543323 0.062542517 Si 0.125061091 0.125060605 -0.000011089 ...