Program PWSCF v.6.5 starts on 15Jul2020 at 17:44:35 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 36 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 36 Reading input from pwscf.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS', ignored Warning: card PRESS=0.0, ignored Warning: card PRESS_CONV_THR=0.1D0 ignored Warning: card CELL_FACTOR=2 ignored Warning: card CELL_DOFREE='IBRAV' ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized WARNING: check_stop already initialized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 438 438 109 116754 116754 14591 Max 439 439 110 116765 116765 14602 Sum 15785 15785 3945 4203311 4203311 525503 bravais-lattice index = 0 lattice parameter (alat) = 29.2324 a.u. unit-cell volume = 70443.9082 (a.u.)^3 number of atoms/cell = 273 number of atomic types = 3 number of electrons = 1002.00 number of Kohn-Sham states= 601 kinetic-energy cutoff = 58.0000 Ry charge density cutoff = 232.0000 Ry convergence threshold = 1.0E-11 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 29.232421 celldm(2)= 0.000000 celldm(3)= 0.000000 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 2.820000 ) 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 0.354610 ) PseudoPot. # 1 for Si read from file: /users/p1418/valdivia/q-e/pseudo//Si.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: c39c59da582df4a0d9f10159256ea34e Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/p1418/valdivia/q-e/pseudo//H.pbe-kjpaw_psl.1.0.0.UPF MD5 check sum: d81a744832360e4a8af0b0b5b123bc2a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/p1418/valdivia/q-e/pseudo//Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF MD5 check sum: ba142c32d2f69e6aa577dfaf3e329490 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1129 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) H 1.00 1.00000 H ( 1.00) Mg 10.00 24.30500 Mg( 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 ) Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.2500034 0.1757162 -0.0601106 ) 2 H tau( 2) = ( 0.7499966 0.8242838 -0.0601106 ) 3 H tau( 3) = ( 0.7499941 0.1757165 -0.0601109 ) 4 H tau( 4) = ( 0.2500059 0.8242835 -0.0601109 ) 5 H tau( 5) = ( 0.2500001 0.4257176 -0.0601136 ) 6 H tau( 6) = ( 0.7499999 0.5742824 -0.0601136 ) 7 H tau( 7) = ( 0.7499915 0.4257180 -0.0601141 ) 8 H tau( 8) = ( 0.2500085 0.5742820 -0.0601141 ) 9 H tau( 9) = ( 0.5000046 0.1757189 -0.0601157 ) 10 H tau( 10) = ( 0.4999954 0.8242811 -0.0601157 ) 11 H tau( 11) = ( 0.0000012 0.8242809 -0.0601159 ) 12 H tau( 12) = ( -0.0000012 0.1757191 -0.0601159 ) 13 H tau( 13) = ( 0.2500031 -0.0742805 -0.0601176 ) 14 H tau( 14) = ( 0.7499969 0.0742805 -0.0601176 ) 15 H tau( 15) = ( 0.7499935 -0.0742803 -0.0601178 ) 16 H tau( 16) = ( 0.2500065 0.0742803 -0.0601178 ) 17 H tau( 17) = ( 0.0000040 0.5742797 -0.0601187 ) 18 H tau( 18) = ( -0.0000040 0.4257203 -0.0601187 ) 19 H tau( 19) = ( 0.4999985 0.5742794 -0.0601191 ) 20 H tau( 20) = ( 0.5000015 0.4257206 -0.0601191 ) 21 H tau( 21) = ( 0.2499998 0.6757209 -0.0601206 ) 22 H tau( 22) = ( 0.7500002 0.3242791 -0.0601206 ) 23 H tau( 23) = ( 0.7499909 0.6757212 -0.0601210 ) 24 H tau( 24) = ( 0.2500091 0.3242788 -0.0601210 ) 25 H tau( 25) = ( 0.0000016 0.0742779 -0.0601225 ) 26 H tau( 26) = ( -0.0000016 -0.0742779 -0.0601225 ) 27 H tau( 27) = ( 0.5000041 -0.0742776 -0.0601230 ) 28 H tau( 28) = ( 0.4999959 0.0742776 -0.0601230 ) 29 H tau( 29) = ( 0.0000043 0.3242767 -0.0601254 ) 30 H tau( 30) = ( -0.0000043 0.6757233 -0.0601254 ) 31 H tau( 31) = ( 0.4999990 0.3242759 -0.0601263 ) 32 H tau( 32) = ( 0.5000010 0.6757241 -0.0601263 ) 33 Si tau( 33) = ( 0.0000000 0.0000000 0.0000000 ) 34 Si tau( 34) = ( 0.2500000 0.0000000 0.0000000 ) 35 Si tau( 35) = ( 0.0000000 0.2500000 0.0000000 ) 36 Si tau( 36) = ( 0.2500000 0.2500000 0.0000000 ) 37 Si tau( 37) = ( 0.5000000 0.0000000 0.0000000 ) 38 Si tau( 38) = ( 0.7500000 0.0000000 0.0000000 ) 39 Si tau( 39) = ( 0.5000000 0.2500000 0.0000000 ) 40 Si tau( 40) = ( 0.7500000 0.2500000 0.0000000 ) 41 Si tau( 41) = ( 0.0000000 0.5000000 0.0000000 ) 42 Si tau( 42) = ( 0.2500000 0.5000000 0.0000000 ) 43 Si tau( 43) = ( 0.0000000 0.7500000 0.0000000 ) 44 Si tau( 44) = ( 0.2500000 0.7500000 0.0000000 ) 45 Si tau( 45) = ( 0.5000000 0.5000000 0.0000000 ) 46 Si tau( 46) = ( 0.7500000 0.5000000 0.0000000 ) 47 Si tau( 47) = ( 0.5000000 0.7500000 0.0000000 ) 48 Si tau( 48) = ( 0.7500000 0.7500000 0.0000000 ) 49 Si tau( 49) = ( 0.1250000 0.0000000 0.0883880 ) 50 Si tau( 50) = ( 0.3750000 0.0000000 0.0883880 ) 51 Si tau( 51) = ( 0.1250000 0.2500000 0.0883880 ) 52 Si tau( 52) = ( 0.3750000 0.2500000 0.0883880 ) 53 Si tau( 53) = ( 0.6250000 0.0000000 0.0883880 ) 54 Si tau( 54) = ( 0.8750000 0.0000000 0.0883880 ) 55 Si tau( 55) = ( 0.6250000 0.2500000 0.0883880 ) 56 Si tau( 56) = ( 0.8750000 0.2500000 0.0883880 ) 57 Si tau( 57) = ( 0.1250000 0.5000000 0.0883880 ) 58 Si tau( 58) = ( 0.3750000 0.5000000 0.0883880 ) 59 Si tau( 59) = ( 0.1250000 0.7500000 0.0883880 ) 60 Si tau( 60) = ( 0.3750000 0.7500000 0.0883880 ) 61 Si tau( 61) = ( 0.6250000 0.5000000 0.0883880 ) 62 Si tau( 62) = ( 0.8750000 0.5000000 0.0883880 ) 63 Si tau( 63) = ( 0.6250000 0.7500000 0.0883880 ) 64 Si tau( 64) = ( 0.8750000 0.7500000 0.0883880 ) 65 Si tau( 65) = ( 0.3751262 0.3750109 0.1760536 ) 66 Si tau( 66) = ( 0.1248889 0.1249941 0.1760542 ) 67 Si tau( 67) = ( 0.3751252 0.8749996 0.1760578 ) 68 Si tau( 68) = ( 0.1248885 0.6250027 0.1760620 ) 69 Si tau( 69) = ( 0.3750940 0.1249951 0.1760651 ) 70 Si tau( 70) = ( 0.1249216 0.3750095 0.1760660 ) 71 Si tau( 71) = ( 0.1249213 0.8750002 0.1760759 ) 72 Si tau( 72) = ( 0.3750932 0.6250022 0.1760782 ) 73 Si tau( 73) = ( 0.6248782 0.3750117 0.1760882 ) 74 Si tau( 74) = ( 0.8751359 0.1249930 0.1760891 ) 75 Si tau( 75) = ( 0.6248903 0.8750048 0.1761045 ) 76 Si tau( 76) = ( 0.8751219 0.6249968 0.1761094 ) 77 Si tau( 77) = ( 0.6248895 0.1249930 0.1761254 ) 78 Si tau( 78) = ( 0.8751258 0.3750121 0.1761260 ) 79 Si tau( 79) = ( 0.8751222 0.8750052 0.1761397 ) 80 Si tau( 80) = ( 0.6248917 0.6249967 0.1761427 ) 81 Si tau( 81) = ( 0.2499762 0.1249987 0.2636049 ) 82 Si tau( 82) = ( 0.2500418 0.3750224 0.2636052 ) 83 Si tau( 83) = ( 0.2500437 0.8750053 0.2636228 ) 84 Si tau( 84) = ( 0.2499733 0.6250080 0.2636274 ) 85 Si tau( 85) = ( 0.7499710 0.3750382 0.2636797 ) 86 Si tau( 86) = ( 0.7500449 0.1249848 0.2636814 ) 87 Si tau( 87) = ( 0.7499808 0.8750203 0.2637288 ) 88 Si tau( 88) = ( 0.7500333 0.6249906 0.2637370 ) 89 Si tau( 89) = ( 0.4999749 0.3750329 0.2642351 ) 90 Si tau( 90) = ( 0.0000410 0.1249906 0.2642369 ) 91 Si tau( 91) = ( 0.4999763 0.8750005 0.2642446 ) 92 Si tau( 92) = ( 0.4999432 0.1249937 0.2642507 ) 93 Si tau( 93) = ( 0.0000383 0.6250135 0.2642522 ) 94 Si tau( 94) = ( 0.0000739 0.3750300 0.2642525 ) 95 Si tau( 95) = ( 0.0000703 0.8750019 0.2642750 ) 96 Si tau( 96) = ( 0.4999454 0.6250130 0.2642784 ) 97 Si tau( 97) = ( 0.2500113 0.2500127 0.3513065 ) 98 Si tau( 98) = ( 0.2500133 0.0000078 0.3513621 ) 99 Si tau( 99) = ( 0.2500046 0.5000092 0.3513718 ) 100 Si tau( 100) = ( 0.2500111 0.7500089 0.3513724 ) 101 Si tau( 101) = ( 0.7500087 0.2500153 0.3513867 ) 102 Si tau( 102) = ( 0.7500071 0.7500090 0.3515010 ) 103 Si tau( 103) = ( 0.7500158 0.0000255 0.3515367 ) 104 Si tau( 104) = ( 0.7499979 0.4999875 0.3515507 ) 105 Si tau( 105) = ( 0.4999045 0.2500244 0.3522609 ) 106 Si tau( 106) = ( 0.0001137 0.2500043 0.3522646 ) 107 Si tau( 107) = ( 0.4999098 -0.0000133 0.3523255 ) 108 Si tau( 108) = ( 0.0001062 0.5000309 0.3523408 ) 109 Si tau( 109) = ( 0.0001013 0.0000082 0.3523437 ) 110 Si tau( 110) = ( 0.4999258 0.7500222 0.3523465 ) 111 Si tau( 111) = ( 0.0000918 0.7499978 0.3523497 ) 112 Si tau( 112) = ( 0.4999140 0.5000107 0.3523501 ) 113 Si tau( 113) = ( 0.6254034 0.2499664 0.4396419 ) 114 Si tau( 114) = ( 0.8746104 0.2500663 0.4396470 ) 115 Si tau( 115) = ( 0.1256137 0.2500331 0.4397553 ) 116 Si tau( 116) = ( 0.3744084 0.2499972 0.4397563 ) 117 Si tau( 117) = ( 0.6253682 0.0000563 0.4397989 ) 118 Si tau( 118) = ( 0.6254077 0.7499761 0.4398018 ) 119 Si tau( 119) = ( 0.8746048 0.7500455 0.4398028 ) 120 Si tau( 120) = ( 0.8746441 0.4999557 0.4398170 ) 121 Si tau( 121) = ( 0.1256153 0.0000059 0.4398356 ) 122 Si tau( 122) = ( 0.8746445 -0.0000279 0.4398361 ) 123 Si tau( 123) = ( 0.3744109 0.0000305 0.4398388 ) 124 Si tau( 124) = ( 0.1256065 0.7500266 0.4398442 ) 125 Si tau( 125) = ( 0.3744151 0.7499955 0.4398454 ) 126 Si tau( 126) = ( 0.3744023 0.5000132 0.4398463 ) 127 Si tau( 127) = ( 0.6253644 0.5000433 0.4398481 ) 128 Si tau( 128) = ( 0.1256082 0.4999882 0.4398524 ) 129 Si tau( 129) = ( 0.8744520 0.1251188 0.5275125 ) 130 Si tau( 130) = ( 0.6255395 0.3748993 0.5275313 ) 131 Si tau( 131) = ( 0.6255877 0.8750080 0.5276136 ) 132 Si tau( 132) = ( 0.8744126 0.6250132 0.5276168 ) 133 Si tau( 133) = ( 0.1260301 0.1250611 0.5276551 ) 134 Si tau( 134) = ( 0.3739841 0.3749608 0.5276724 ) 135 Si tau( 135) = ( 0.6254571 0.1250891 0.5276886 ) 136 Si tau( 136) = ( 0.3740088 0.8750111 0.5277190 ) 137 Si tau( 137) = ( 0.1260074 0.6250141 0.5277226 ) 138 Si tau( 138) = ( 0.8745461 0.3749286 0.5277255 ) 139 Si tau( 139) = ( 0.3742701 0.1250547 0.5277440 ) 140 Si tau( 140) = ( 0.1257470 0.3749642 0.5277623 ) 141 Si tau( 141) = ( 0.1257421 0.8750176 0.5277984 ) 142 Si tau( 142) = ( 0.3742729 0.6250051 0.5278015 ) 143 Si tau( 143) = ( 0.6255284 0.6250407 0.5278300 ) 144 Si tau( 144) = ( 0.8744734 0.8749811 0.5278317 ) 145 Si tau( 145) = ( 0.0002891 0.1251930 0.6138489 ) 146 Si tau( 146) = ( 0.4997082 0.3748067 0.6138874 ) 147 Si tau( 147) = ( 0.0002578 0.6249820 0.6139299 ) 148 Si tau( 148) = ( 0.4997466 0.8750264 0.6139389 ) 149 Si tau( 149) = ( 0.4997893 0.1251335 0.6144311 ) 150 Si tau( 150) = ( 0.0002289 0.3748678 0.6144586 ) 151 Si tau( 151) = ( 0.0001962 0.8750177 0.6144778 ) 152 Si tau( 152) = ( 0.4998118 0.6249886 0.6144847 ) 153 Si tau( 153) = ( 0.7499770 0.1250425 0.6166463 ) 154 Si tau( 154) = ( 0.7500012 0.3749743 0.6166723 ) 155 Si tau( 155) = ( 0.7500183 0.6250147 0.6169357 ) 156 Si tau( 156) = ( 0.7499722 0.8750057 0.6169357 ) 157 Si tau( 157) = ( 0.2501885 0.1250999 0.6173872 ) 158 Si tau( 158) = ( 0.2498270 0.3749105 0.6174082 ) 159 Si tau( 159) = ( 0.2498384 0.8750383 0.6174509 ) 160 Si tau( 160) = ( 0.2501768 0.6249803 0.6174550 ) 161 Si tau( 161) = ( 0.0001963 0.0004953 0.7013080 ) 162 Si tau( 162) = ( 0.4997961 0.4995187 0.7013335 ) 163 Si tau( 163) = ( 0.4997373 -0.0001699 0.7013815 ) 164 Si tau( 164) = ( 0.0002690 0.5001898 0.7013907 ) 165 Si tau( 165) = ( 0.0003641 0.7496845 0.7015610 ) 166 Si tau( 166) = ( 0.4996215 0.7503155 0.7015686 ) 167 Si tau( 167) = ( 0.0005379 0.2496996 0.7017790 ) 168 Si tau( 168) = ( 0.4994429 0.2502649 0.7017863 ) 169 Si tau( 169) = ( 0.7499665 0.2499960 0.7050628 ) 170 Si tau( 170) = ( 0.7499575 0.0001592 0.7051750 ) 171 Si tau( 171) = ( 0.7500029 0.4998708 0.7051890 ) 172 Si tau( 172) = ( 0.7499818 0.7500088 0.7054665 ) 173 Si tau( 173) = ( 0.2499991 0.0001186 0.7059867 ) 174 Si tau( 174) = ( 0.2500085 0.4999008 0.7059978 ) 175 Si tau( 175) = ( 0.2500021 0.7500092 0.7060944 ) 176 Si tau( 176) = ( 0.2500028 0.2499937 0.7061830 ) 177 Si tau( 177) = ( 0.8771404 0.2497315 0.7906957 ) 178 Si tau( 178) = ( 0.6228015 0.2502470 0.7907401 ) 179 Si tau( 179) = ( 0.8771679 0.0006345 0.7907537 ) 180 Si tau( 180) = ( 0.8771965 0.5001189 0.7907624 ) 181 Si tau( 181) = ( 0.6227779 -0.0001067 0.7907883 ) 182 Si tau( 182) = ( 0.6228003 0.4993955 0.7908068 ) 183 Si tau( 183) = ( 0.8773348 0.7497931 0.7910004 ) 184 Si tau( 184) = ( 0.6226314 0.7502187 0.7910240 ) 185 Si tau( 185) = ( 0.1227325 0.0007262 0.7916601 ) 186 Si tau( 186) = ( 0.3772586 0.4992675 0.7916898 ) 187 Si tau( 187) = ( 0.3771869 -0.0000502 0.7917850 ) 188 Si tau( 188) = ( 0.1228220 0.5000550 0.7918014 ) 189 Si tau( 189) = ( 0.1229462 0.7496264 0.7920615 ) 190 Si tau( 190) = ( 0.3770444 0.7503505 0.7920781 ) 191 Si tau( 191) = ( 0.1231710 0.2496505 0.7924469 ) 192 Si tau( 192) = ( 0.3768199 0.2502693 0.7924685 ) 193 Si tau( 193) = ( 0.8785579 0.8754028 0.8778770 ) 194 Si tau( 194) = ( 0.8785732 0.3748213 0.8779325 ) 195 Si tau( 195) = ( 0.6213670 0.6246338 0.8779452 ) 196 Si tau( 196) = ( 0.6213406 0.1251560 0.8780086 ) 197 Si tau( 197) = ( 0.1222485 0.8754773 0.8788539 ) 198 Si tau( 198) = ( 0.3777080 0.6245069 0.8789116 ) 199 Si tau( 199) = ( 0.8779194 0.6248258 0.8789195 ) 200 Si tau( 200) = ( 0.6220258 0.8751795 0.8789479 ) 201 Si tau( 201) = ( 0.8778889 0.1252580 0.8791594 ) 202 Si tau( 202) = ( 0.6220449 0.3747381 0.8791785 ) 203 Si tau( 203) = ( 0.1225451 0.3751152 0.8798127 ) 204 Si tau( 204) = ( 0.3773990 0.1248160 0.8798971 ) 205 Si tau( 205) = ( 0.3785400 0.8753717 0.8801642 ) 206 Si tau( 206) = ( 0.1214722 0.6246362 0.8802076 ) 207 Si tau( 207) = ( 0.3781877 0.3750925 0.8808772 ) 208 Si tau( 208) = ( 0.1218146 0.1248422 0.8809166 ) 209 Si tau( 209) = ( 0.7507991 0.8750972 0.9590500 ) 210 Si tau( 210) = ( 0.7491577 0.6248673 0.9590568 ) 211 Si tau( 211) = ( 0.7509097 0.3747794 0.9592312 ) 212 Si tau( 212) = ( 0.7490351 0.1251615 0.9592521 ) 213 Si tau( 213) = ( 0.2499441 0.8762770 0.9608302 ) 214 Si tau( 214) = ( 0.2500331 0.6236259 0.9609616 ) 215 Si tau( 215) = ( 0.2500458 0.3751758 0.9625083 ) 216 Si tau( 216) = ( 0.2499146 0.1245704 0.9626599 ) 217 Si tau( 217) = ( -0.0000477 0.8757746 0.9724578 ) 218 Si tau( 218) = ( 0.4999621 0.6242490 0.9725626 ) 219 Si tau( 219) = ( -0.0002865 0.3745338 0.9726823 ) 220 Si tau( 220) = ( 0.5001946 0.1253838 0.9728122 ) 221 Si tau( 221) = ( -0.0008720 0.6244001 0.9745967 ) 222 Si tau( 222) = ( 0.5008164 0.8755641 0.9746552 ) 223 Si tau( 223) = ( -0.0008262 0.1254763 0.9748830 ) 224 Si tau( 224) = ( 0.5007637 0.3745019 0.9749237 ) 225 Si tau( 225) = ( 0.2500166 0.7500098 1.0428667 ) 226 Si tau( 226) = ( 0.7499699 0.7499830 1.0446142 ) 227 Si tau( 227) = ( 0.7501036 0.4998980 1.0447980 ) 228 Si tau( 228) = ( 0.7497812 0.0000461 1.0448223 ) 229 Si tau( 229) = ( 0.7499769 0.2499780 1.0454048 ) 230 Si tau( 230) = ( 0.2499791 0.2499239 1.0480613 ) 231 Si tau( 231) = ( 0.2496698 0.4999841 1.0482591 ) 232 Si tau( 232) = ( 0.2502119 -0.0003332 1.0483862 ) 233 Si tau( 233) = ( -0.0023214 0.7509164 1.0626086 ) 234 Si tau( 234) = ( 0.5021235 0.7491080 1.0627643 ) 235 Si tau( 235) = ( -0.0009532 0.4985602 1.0639666 ) 236 Si tau( 236) = ( 0.5008057 0.0013320 1.0641419 ) 237 Si tau( 237) = ( -0.0018567 -0.0001011 1.0642169 ) 238 Si tau( 238) = ( 0.5016976 0.5000819 1.0642817 ) 239 Si tau( 239) = ( -0.0002400 0.2508532 1.0649034 ) 240 Si tau( 240) = ( 0.5001707 0.2491197 1.0649567 ) 241 Si tau( 241) = ( 0.1310557 0.7557950 1.1389652 ) 242 Si tau( 242) = ( 0.3687631 0.7443178 1.1393277 ) 243 Si tau( 243) = ( 0.8673434 0.4918948 1.1442788 ) 244 Si tau( 244) = ( 0.6325679 0.0081282 1.1443734 ) 245 Si tau( 245) = ( 0.6329467 0.7419063 1.1444553 ) 246 Si tau( 246) = ( 0.8669818 0.7581804 1.1444651 ) 247 Si tau( 247) = ( 0.8666778 -0.0075134 1.1445202 ) 248 Si tau( 248) = ( 0.6332129 0.5075534 1.1445245 ) 249 Si tau( 249) = ( 0.1298787 0.0014246 1.1445915 ) 250 Si tau( 250) = ( 0.3698905 0.4985466 1.1446203 ) 251 Si tau( 251) = ( 0.8676049 0.2581428 1.1447510 ) 252 Si tau( 252) = ( 0.6323537 0.2419062 1.1447599 ) 253 Si tau( 253) = ( 0.1297684 0.4891322 1.1453074 ) 254 Si tau( 254) = ( 0.3700208 0.0104959 1.1455308 ) 255 Si tau( 255) = ( 0.1310613 0.2589404 1.1458107 ) 256 Si tau( 256) = ( 0.3688646 0.2409793 1.1458615 ) 257 Si tau( 257) = ( 0.1856512 0.6225848 1.1765761 ) 258 Si tau( 258) = ( 0.3141218 0.8771595 1.1777089 ) 259 Si tau( 259) = ( 0.1914294 0.1295663 1.1873212 ) 260 Si tau( 260) = ( 0.3084710 0.3703633 1.1873466 ) 261 Si tau( 261) = ( 0.8100082 0.6249323 1.1888581 ) 262 Si tau( 262) = ( 0.6899746 0.8751309 1.1889281 ) 263 Si tau( 263) = ( 0.6902406 0.3745413 1.1894373 ) 264 Si tau( 264) = ( 0.8097060 0.1255258 1.1894385 ) 265 Si tau( 265) = ( 0.3304435 0.6225576 1.2295735 ) 266 Si tau( 266) = ( 0.1691023 0.8775080 1.2296474 ) 267 Si tau( 267) = ( 0.6674566 0.6248202 1.2390926 ) 268 Si tau( 268) = ( 0.8325457 0.8752448 1.2391641 ) 269 Si tau( 269) = ( 0.8328083 0.3751457 1.2392885 ) 270 Si tau( 270) = ( 0.6671480 0.1249208 1.2393210 ) 271 Si tau( 271) = ( 0.3330927 0.1254015 1.2420032 ) 272 Si tau( 272) = ( 0.1667910 0.3744640 1.2420037 ) 273 Mg tau( 273) = ( 0.2471198 0.7485485 1.3027022 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 H tau( 1) = ( 0.2500034 0.1757162 -0.0213158 ) 2 H tau( 2) = ( 0.7499966 0.8242838 -0.0213158 ) 3 H tau( 3) = ( 0.7499941 0.1757165 -0.0213159 ) 4 H tau( 4) = ( 0.2500059 0.8242835 -0.0213159 ) 5 H tau( 5) = ( 0.2500001 0.4257176 -0.0213169 ) 6 H tau( 6) = ( 0.7499999 0.5742824 -0.0213169 ) 7 H tau( 7) = ( 0.7499915 0.4257180 -0.0213171 ) 8 H tau( 8) = ( 0.2500085 0.5742820 -0.0213171 ) 9 H tau( 9) = ( 0.5000046 0.1757189 -0.0213176 ) 10 H tau( 10) = ( 0.4999954 0.8242811 -0.0213176 ) 11 H tau( 11) = ( 0.0000012 0.8242809 -0.0213177 ) 12 H tau( 12) = ( -0.0000012 0.1757191 -0.0213177 ) 13 H tau( 13) = ( 0.2500031 -0.0742805 -0.0213183 ) 14 H tau( 14) = ( 0.7499969 0.0742805 -0.0213183 ) 15 H tau( 15) = ( 0.7499935 -0.0742803 -0.0213184 ) 16 H tau( 16) = ( 0.2500065 0.0742803 -0.0213184 ) 17 H tau( 17) = ( 0.0000040 0.5742797 -0.0213187 ) 18 H tau( 18) = ( -0.0000040 0.4257203 -0.0213187 ) 19 H tau( 19) = ( 0.4999985 0.5742794 -0.0213188 ) 20 H tau( 20) = ( 0.5000015 0.4257206 -0.0213188 ) 21 H tau( 21) = ( 0.2499998 0.6757209 -0.0213194 ) 22 H tau( 22) = ( 0.7500002 0.3242791 -0.0213194 ) 23 H tau( 23) = ( 0.7499909 0.6757212 -0.0213195 ) 24 H tau( 24) = ( 0.2500091 0.3242788 -0.0213195 ) 25 H tau( 25) = ( 0.0000016 0.0742779 -0.0213200 ) 26 H tau( 26) = ( -0.0000016 -0.0742779 -0.0213200 ) 27 H tau( 27) = ( 0.5000041 -0.0742776 -0.0213202 ) 28 H tau( 28) = ( 0.4999959 0.0742776 -0.0213202 ) 29 H tau( 29) = ( 0.0000043 0.3242767 -0.0213210 ) 30 H tau( 30) = ( -0.0000043 0.6757233 -0.0213210 ) 31 H tau( 31) = ( 0.4999990 0.3242759 -0.0213214 ) 32 H tau( 32) = ( 0.5000010 0.6757241 -0.0213214 ) 33 Si tau( 33) = ( 0.0000000 0.0000000 0.0000000 ) 34 Si tau( 34) = ( 0.2500000 0.0000000 0.0000000 ) 35 Si tau( 35) = ( 0.0000000 0.2500000 0.0000000 ) 36 Si tau( 36) = ( 0.2500000 0.2500000 0.0000000 ) 37 Si tau( 37) = ( 0.5000000 0.0000000 0.0000000 ) 38 Si tau( 38) = ( 0.7500000 0.0000000 0.0000000 ) 39 Si tau( 39) = ( 0.5000000 0.2500000 0.0000000 ) 40 Si tau( 40) = ( 0.7500000 0.2500000 0.0000000 ) 41 Si tau( 41) = ( 0.0000000 0.5000000 0.0000000 ) 42 Si tau( 42) = ( 0.2500000 0.5000000 0.0000000 ) 43 Si tau( 43) = ( 0.0000000 0.7500000 0.0000000 ) 44 Si tau( 44) = ( 0.2500000 0.7500000 0.0000000 ) 45 Si tau( 45) = ( 0.5000000 0.5000000 0.0000000 ) 46 Si tau( 46) = ( 0.7500000 0.5000000 0.0000000 ) 47 Si tau( 47) = ( 0.5000000 0.7500000 0.0000000 ) 48 Si tau( 48) = ( 0.7500000 0.7500000 0.0000000 ) 49 Si tau( 49) = ( 0.1250000 0.0000000 0.0313433 ) 50 Si tau( 50) = ( 0.3750000 0.0000000 0.0313433 ) 51 Si tau( 51) = ( 0.1250000 0.2500000 0.0313433 ) 52 Si tau( 52) = ( 0.3750000 0.2500000 0.0313433 ) 53 Si tau( 53) = ( 0.6250000 0.0000000 0.0313433 ) 54 Si tau( 54) = ( 0.8750000 0.0000000 0.0313433 ) 55 Si tau( 55) = ( 0.6250000 0.2500000 0.0313433 ) 56 Si tau( 56) = ( 0.8750000 0.2500000 0.0313433 ) 57 Si tau( 57) = ( 0.1250000 0.5000000 0.0313433 ) 58 Si tau( 58) = ( 0.3750000 0.5000000 0.0313433 ) 59 Si tau( 59) = ( 0.1250000 0.7500000 0.0313433 ) 60 Si tau( 60) = ( 0.3750000 0.7500000 0.0313433 ) 61 Si tau( 61) = ( 0.6250000 0.5000000 0.0313433 ) 62 Si tau( 62) = ( 0.8750000 0.5000000 0.0313433 ) 63 Si tau( 63) = ( 0.6250000 0.7500000 0.0313433 ) 64 Si tau( 64) = ( 0.8750000 0.7500000 0.0313433 ) 65 Si tau( 65) = ( 0.3751262 0.3750109 0.0624304 ) 66 Si tau( 66) = ( 0.1248889 0.1249941 0.0624306 ) 67 Si tau( 67) = ( 0.3751252 0.8749996 0.0624319 ) 68 Si tau( 68) = ( 0.1248885 0.6250027 0.0624333 ) 69 Si tau( 69) = ( 0.3750940 0.1249951 0.0624344 ) 70 Si tau( 70) = ( 0.1249216 0.3750095 0.0624348 ) 71 Si tau( 71) = ( 0.1249213 0.8750002 0.0624382 ) 72 Si tau( 72) = ( 0.3750932 0.6250022 0.0624391 ) 73 Si tau( 73) = ( 0.6248782 0.3750117 0.0624426 ) 74 Si tau( 74) = ( 0.8751359 0.1249930 0.0624429 ) 75 Si tau( 75) = ( 0.6248903 0.8750048 0.0624484 ) 76 Si tau( 76) = ( 0.8751219 0.6249968 0.0624502 ) 77 Si tau( 77) = ( 0.6248895 0.1249930 0.0624558 ) 78 Si tau( 78) = ( 0.8751258 0.3750121 0.0624560 ) 79 Si tau( 79) = ( 0.8751222 0.8750052 0.0624609 ) 80 Si tau( 80) = ( 0.6248917 0.6249967 0.0624620 ) 81 Si tau( 81) = ( 0.2499762 0.1249987 0.0934769 ) 82 Si tau( 82) = ( 0.2500418 0.3750224 0.0934770 ) 83 Si tau( 83) = ( 0.2500437 0.8750053 0.0934833 ) 84 Si tau( 84) = ( 0.2499733 0.6250080 0.0934849 ) 85 Si tau( 85) = ( 0.7499710 0.3750382 0.0935034 ) 86 Si tau( 86) = ( 0.7500449 0.1249848 0.0935040 ) 87 Si tau( 87) = ( 0.7499808 0.8750203 0.0935209 ) 88 Si tau( 88) = ( 0.7500333 0.6249906 0.0935238 ) 89 Si tau( 89) = ( 0.4999749 0.3750329 0.0937004 ) 90 Si tau( 90) = ( 0.0000410 0.1249906 0.0937010 ) 91 Si tau( 91) = ( 0.4999763 0.8750005 0.0937038 ) 92 Si tau( 92) = ( 0.4999432 0.1249937 0.0937059 ) 93 Si tau( 93) = ( 0.0000383 0.6250135 0.0937065 ) 94 Si tau( 94) = ( 0.0000739 0.3750300 0.0937066 ) 95 Si tau( 95) = ( 0.0000703 0.8750019 0.0937145 ) 96 Si tau( 96) = ( 0.4999454 0.6250130 0.0937157 ) 97 Si tau( 97) = ( 0.2500113 0.2500127 0.1245768 ) 98 Si tau( 98) = ( 0.2500133 0.0000078 0.1245965 ) 99 Si tau( 99) = ( 0.2500046 0.5000092 0.1245999 ) 100 Si tau( 100) = ( 0.2500111 0.7500089 0.1246001 ) 101 Si tau( 101) = ( 0.7500087 0.2500153 0.1246052 ) 102 Si tau( 102) = ( 0.7500071 0.7500090 0.1246458 ) 103 Si tau( 103) = ( 0.7500158 0.0000255 0.1246584 ) 104 Si tau( 104) = ( 0.7499979 0.4999875 0.1246634 ) 105 Si tau( 105) = ( 0.4999045 0.2500244 0.1249152 ) 106 Si tau( 106) = ( 0.0001137 0.2500043 0.1249165 ) 107 Si tau( 107) = ( 0.4999098 -0.0000133 0.1249381 ) 108 Si tau( 108) = ( 0.0001062 0.5000309 0.1249436 ) 109 Si tau( 109) = ( 0.0001013 0.0000082 0.1249446 ) 110 Si tau( 110) = ( 0.4999258 0.7500222 0.1249456 ) 111 Si tau( 111) = ( 0.0000918 0.7499978 0.1249467 ) 112 Si tau( 112) = ( 0.4999140 0.5000107 0.1249469 ) 113 Si tau( 113) = ( 0.6254034 0.2499664 0.1559014 ) 114 Si tau( 114) = ( 0.8746104 0.2500663 0.1559032 ) 115 Si tau( 115) = ( 0.1256137 0.2500331 0.1559416 ) 116 Si tau( 116) = ( 0.3744084 0.2499972 0.1559420 ) 117 Si tau( 117) = ( 0.6253682 0.0000563 0.1559571 ) 118 Si tau( 118) = ( 0.6254077 0.7499761 0.1559581 ) 119 Si tau( 119) = ( 0.8746048 0.7500455 0.1559584 ) 120 Si tau( 120) = ( 0.8746441 0.4999557 0.1559635 ) 121 Si tau( 121) = ( 0.1256153 0.0000059 0.1559701 ) 122 Si tau( 122) = ( 0.8746445 -0.0000279 0.1559703 ) 123 Si tau( 123) = ( 0.3744109 0.0000305 0.1559712 ) 124 Si tau( 124) = ( 0.1256065 0.7500266 0.1559731 ) 125 Si tau( 125) = ( 0.3744151 0.7499955 0.1559735 ) 126 Si tau( 126) = ( 0.3744023 0.5000132 0.1559739 ) 127 Si tau( 127) = ( 0.6253644 0.5000433 0.1559745 ) 128 Si tau( 128) = ( 0.1256082 0.4999882 0.1559760 ) 129 Si tau( 129) = ( 0.8744520 0.1251188 0.1870612 ) 130 Si tau( 130) = ( 0.6255395 0.3748993 0.1870678 ) 131 Si tau( 131) = ( 0.6255877 0.8750080 0.1870970 ) 132 Si tau( 132) = ( 0.8744126 0.6250132 0.1870981 ) 133 Si tau( 133) = ( 0.1260301 0.1250611 0.1871117 ) 134 Si tau( 134) = ( 0.3739841 0.3749608 0.1871179 ) 135 Si tau( 135) = ( 0.6254571 0.1250891 0.1871236 ) 136 Si tau( 136) = ( 0.3740088 0.8750111 0.1871344 ) 137 Si tau( 137) = ( 0.1260074 0.6250141 0.1871357 ) 138 Si tau( 138) = ( 0.8745461 0.3749286 0.1871367 ) 139 Si tau( 139) = ( 0.3742701 0.1250547 0.1871433 ) 140 Si tau( 140) = ( 0.1257470 0.3749642 0.1871498 ) 141 Si tau( 141) = ( 0.1257421 0.8750176 0.1871626 ) 142 Si tau( 142) = ( 0.3742729 0.6250051 0.1871637 ) 143 Si tau( 143) = ( 0.6255284 0.6250407 0.1871737 ) 144 Si tau( 144) = ( 0.8744734 0.8749811 0.1871744 ) 145 Si tau( 145) = ( 0.0002891 0.1251930 0.2176769 ) 146 Si tau( 146) = ( 0.4997082 0.3748067 0.2176906 ) 147 Si tau( 147) = ( 0.0002578 0.6249820 0.2177056 ) 148 Si tau( 148) = ( 0.4997466 0.8750264 0.2177088 ) 149 Si tau( 149) = ( 0.4997893 0.1251335 0.2178834 ) 150 Si tau( 150) = ( 0.0002289 0.3748678 0.2178931 ) 151 Si tau( 151) = ( 0.0001962 0.8750177 0.2178999 ) 152 Si tau( 152) = ( 0.4998118 0.6249886 0.2179024 ) 153 Si tau( 153) = ( 0.7499770 0.1250425 0.2186689 ) 154 Si tau( 154) = ( 0.7500012 0.3749743 0.2186781 ) 155 Si tau( 155) = ( 0.7500183 0.6250147 0.2187715 ) 156 Si tau( 156) = ( 0.7499722 0.8750057 0.2187715 ) 157 Si tau( 157) = ( 0.2501885 0.1250999 0.2189316 ) 158 Si tau( 158) = ( 0.2498270 0.3749105 0.2189391 ) 159 Si tau( 159) = ( 0.2498384 0.8750383 0.2189542 ) 160 Si tau( 160) = ( 0.2501768 0.6249803 0.2189557 ) 161 Si tau( 161) = ( 0.0001963 0.0004953 0.2486908 ) 162 Si tau( 162) = ( 0.4997961 0.4995187 0.2486998 ) 163 Si tau( 163) = ( 0.4997373 -0.0001699 0.2487168 ) 164 Si tau( 164) = ( 0.0002690 0.5001898 0.2487201 ) 165 Si tau( 165) = ( 0.0003641 0.7496845 0.2487805 ) 166 Si tau( 166) = ( 0.4996215 0.7503155 0.2487832 ) 167 Si tau( 167) = ( 0.0005379 0.2496996 0.2488578 ) 168 Si tau( 168) = ( 0.4994429 0.2502649 0.2488604 ) 169 Si tau( 169) = ( 0.7499665 0.2499960 0.2500223 ) 170 Si tau( 170) = ( 0.7499575 0.0001592 0.2500621 ) 171 Si tau( 171) = ( 0.7500029 0.4998708 0.2500670 ) 172 Si tau( 172) = ( 0.7499818 0.7500088 0.2501654 ) 173 Si tau( 173) = ( 0.2499991 0.0001186 0.2503499 ) 174 Si tau( 174) = ( 0.2500085 0.4999008 0.2503538 ) 175 Si tau( 175) = ( 0.2500021 0.7500092 0.2503881 ) 176 Si tau( 176) = ( 0.2500028 0.2499937 0.2504195 ) 177 Si tau( 177) = ( 0.8771404 0.2497315 0.2803885 ) 178 Si tau( 178) = ( 0.6228015 0.2502470 0.2804043 ) 179 Si tau( 179) = ( 0.8771679 0.0006345 0.2804091 ) 180 Si tau( 180) = ( 0.8771965 0.5001189 0.2804122 ) 181 Si tau( 181) = ( 0.6227779 -0.0001067 0.2804214 ) 182 Si tau( 182) = ( 0.6228003 0.4993955 0.2804280 ) 183 Si tau( 183) = ( 0.8773348 0.7497931 0.2804966 ) 184 Si tau( 184) = ( 0.6226314 0.7502187 0.2805050 ) 185 Si tau( 185) = ( 0.1227325 0.0007262 0.2807305 ) 186 Si tau( 186) = ( 0.3772586 0.4992675 0.2807411 ) 187 Si tau( 187) = ( 0.3771869 -0.0000502 0.2807748 ) 188 Si tau( 188) = ( 0.1228220 0.5000550 0.2807806 ) 189 Si tau( 189) = ( 0.1229462 0.7496264 0.2808729 ) 190 Si tau( 190) = ( 0.3770444 0.7503505 0.2808788 ) 191 Si tau( 191) = ( 0.1231710 0.2496505 0.2810095 ) 192 Si tau( 192) = ( 0.3768199 0.2502693 0.2810172 ) 193 Si tau( 193) = ( 0.8785579 0.8754028 0.3113039 ) 194 Si tau( 194) = ( 0.8785732 0.3748213 0.3113236 ) 195 Si tau( 195) = ( 0.6213670 0.6246338 0.3113281 ) 196 Si tau( 196) = ( 0.6213406 0.1251560 0.3113506 ) 197 Si tau( 197) = ( 0.1222485 0.8754773 0.3116503 ) 198 Si tau( 198) = ( 0.3777080 0.6245069 0.3116708 ) 199 Si tau( 199) = ( 0.8779194 0.6248258 0.3116736 ) 200 Si tau( 200) = ( 0.6220258 0.8751795 0.3116836 ) 201 Si tau( 201) = ( 0.8778889 0.1252580 0.3117586 ) 202 Si tau( 202) = ( 0.6220449 0.3747381 0.3117654 ) 203 Si tau( 203) = ( 0.1225451 0.3751152 0.3119903 ) 204 Si tau( 204) = ( 0.3773990 0.1248160 0.3120203 ) 205 Si tau( 205) = ( 0.3785400 0.8753717 0.3121150 ) 206 Si tau( 206) = ( 0.1214722 0.6246362 0.3121304 ) 207 Si tau( 207) = ( 0.3781877 0.3750925 0.3123678 ) 208 Si tau( 208) = ( 0.1218146 0.1248422 0.3123818 ) 209 Si tau( 209) = ( 0.7507991 0.8750972 0.3400887 ) 210 Si tau( 210) = ( 0.7491577 0.6248673 0.3400911 ) 211 Si tau( 211) = ( 0.7509097 0.3747794 0.3401529 ) 212 Si tau( 212) = ( 0.7490351 0.1251615 0.3401603 ) 213 Si tau( 213) = ( 0.2499441 0.8762770 0.3407199 ) 214 Si tau( 214) = ( 0.2500331 0.6236259 0.3407665 ) 215 Si tau( 215) = ( 0.2500458 0.3751758 0.3413150 ) 216 Si tau( 216) = ( 0.2499146 0.1245704 0.3413688 ) 217 Si tau( 217) = ( -0.0000477 0.8757746 0.3448432 ) 218 Si tau( 218) = ( 0.4999621 0.6242490 0.3448804 ) 219 Si tau( 219) = ( -0.0002865 0.3745338 0.3449228 ) 220 Si tau( 220) = ( 0.5001946 0.1253838 0.3449689 ) 221 Si tau( 221) = ( -0.0008720 0.6244001 0.3456017 ) 222 Si tau( 222) = ( 0.5008164 0.8755641 0.3456224 ) 223 Si tau( 223) = ( -0.0008262 0.1254763 0.3457032 ) 224 Si tau( 224) = ( 0.5007637 0.3745019 0.3457176 ) 225 Si tau( 225) = ( 0.2500166 0.7500098 0.3698109 ) 226 Si tau( 226) = ( 0.7499699 0.7499830 0.3704306 ) 227 Si tau( 227) = ( 0.7501036 0.4998980 0.3704957 ) 228 Si tau( 228) = ( 0.7497812 0.0000461 0.3705044 ) 229 Si tau( 229) = ( 0.7499769 0.2499780 0.3707109 ) 230 Si tau( 230) = ( 0.2499791 0.2499239 0.3716530 ) 231 Si tau( 231) = ( 0.2496698 0.4999841 0.3717231 ) 232 Si tau( 232) = ( 0.2502119 -0.0003332 0.3717682 ) 233 Si tau( 233) = ( -0.0023214 0.7509164 0.3768116 ) 234 Si tau( 234) = ( 0.5021235 0.7491080 0.3768668 ) 235 Si tau( 235) = ( -0.0009532 0.4985602 0.3772931 ) 236 Si tau( 236) = ( 0.5008057 0.0013320 0.3773553 ) 237 Si tau( 237) = ( -0.0018567 -0.0001011 0.3773819 ) 238 Si tau( 238) = ( 0.5016976 0.5000819 0.3774048 ) 239 Si tau( 239) = ( -0.0002400 0.2508532 0.3776253 ) 240 Si tau( 240) = ( 0.5001707 0.2491197 0.3776442 ) 241 Si tau( 241) = ( 0.1310557 0.7557950 0.4038884 ) 242 Si tau( 242) = ( 0.3687631 0.7443178 0.4040169 ) 243 Si tau( 243) = ( 0.8673434 0.4918948 0.4057726 ) 244 Si tau( 244) = ( 0.6325679 0.0081282 0.4058062 ) 245 Si tau( 245) = ( 0.6329467 0.7419063 0.4058352 ) 246 Si tau( 246) = ( 0.8669818 0.7581804 0.4058387 ) 247 Si tau( 247) = ( 0.8666778 -0.0075134 0.4058582 ) 248 Si tau( 248) = ( 0.6332129 0.5075534 0.4058597 ) 249 Si tau( 249) = ( 0.1298787 0.0014246 0.4058835 ) 250 Si tau( 250) = ( 0.3698905 0.4985466 0.4058937 ) 251 Si tau( 251) = ( 0.8676049 0.2581428 0.4059401 ) 252 Si tau( 252) = ( 0.6323537 0.2419062 0.4059432 ) 253 Si tau( 253) = ( 0.1297684 0.4891322 0.4061374 ) 254 Si tau( 254) = ( 0.3700208 0.0104959 0.4062166 ) 255 Si tau( 255) = ( 0.1310613 0.2589404 0.4063159 ) 256 Si tau( 256) = ( 0.3688646 0.2409793 0.4063339 ) 257 Si tau( 257) = ( 0.1856512 0.6225848 0.4172256 ) 258 Si tau( 258) = ( 0.3141218 0.8771595 0.4176273 ) 259 Si tau( 259) = ( 0.1914294 0.1295663 0.4210359 ) 260 Si tau( 260) = ( 0.3084710 0.3703633 0.4210449 ) 261 Si tau( 261) = ( 0.8100082 0.6249323 0.4215809 ) 262 Si tau( 262) = ( 0.6899746 0.8751309 0.4216057 ) 263 Si tau( 263) = ( 0.6902406 0.3745413 0.4217863 ) 264 Si tau( 264) = ( 0.8097060 0.1255258 0.4217867 ) 265 Si tau( 265) = ( 0.3304435 0.6225576 0.4360190 ) 266 Si tau( 266) = ( 0.1691023 0.8775080 0.4360452 ) 267 Si tau( 267) = ( 0.6674566 0.6248202 0.4393945 ) 268 Si tau( 268) = ( 0.8325457 0.8752448 0.4394199 ) 269 Si tau( 269) = ( 0.8328083 0.3751457 0.4394640 ) 270 Si tau( 270) = ( 0.6671480 0.1249208 0.4394755 ) 271 Si tau( 271) = ( 0.3330927 0.1254015 0.4404267 ) 272 Si tau( 272) = ( 0.1667910 0.3744640 0.4404268 ) 273 Mg tau( 273) = ( 0.2471198 0.7485485 0.4619511 ) number of k points= 1 Gaussian smearing, width (Ry)= 0.0050 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: 4203311 G-vectors FFT dimensions: ( 144, 144, 400) Dynamical RAM for wfc: 133.84 MB Dynamical RAM for wfc (w. buffer): 133.84 MB Dynamical RAM for str. fact: 5.35 MB Dynamical RAM for local pot: 1.20 MB Dynamical RAM for nlocal pot: 978.11 MB Dynamical RAM for qrad: 17.04 MB Dynamical RAM for rho,v,vnew: 11.04 MB Dynamical RAM for rhoin: 3.68 MB Dynamical RAM for rho*nmix: 28.51 MB Dynamical RAM for G-vectors: 7.57 MB Dynamical RAM for h,s,v(r/c): 264.55 MB Dynamical RAM for : 40.28 MB Dynamical RAM for psi: 535.38 MB Dynamical RAM for hpsi: 535.38 MB Dynamical RAM for spsi: 535.38 MB Dynamical RAM for wfcinit/wfcrot: 275.96 MB Dynamical RAM for addusdens: 759.00 MB Dynamical RAM for addusforce: 1789.00 MB Estimated static dynamical RAM per process > 1.17 GB Estimated max dynamical RAM per process > 3.04 GB Estimated total dynamical RAM > 109.47 GB Check: negative core charge= -0.000003 Initial potential from superposition of free atoms a scf correction to at. rho is read from./calcforces_QE/step0000/initialization/initial_bassin/relax//results/dbed.relax.save/rho.in negative rho (up, down): 1.432E-02 0.000E+00 Starting wfcs from file Checking if some PAW data can be deallocated... PAW data deallocated on 4 nodes for type: 1 PAW data deallocated on 32 nodes for type: 2 PAW data deallocated on 35 nodes for type: 3 total cpu time spent up to now is 28.9 secs Self-consistent Calculation iteration # 1 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 300.7 secs total energy = -11390.75602680 Ry Harris-Foulkes estimate = -11390.75013365 Ry estimated scf accuracy < 0.00021462 Ry iteration # 2 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 1.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 391.7 secs total energy = -11390.77099420 Ry Harris-Foulkes estimate = -11390.75603899 Ry estimated scf accuracy < 0.00011354 Ry iteration # 3 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 566.3 secs total energy = -11390.76911032 Ry Harris-Foulkes estimate = -11390.77110682 Ry estimated scf accuracy < 0.00003631 Ry iteration # 4 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 683.8 secs total energy = -11390.77748154 Ry Harris-Foulkes estimate = -11390.76911901 Ry estimated scf accuracy < 0.00000624 Ry iteration # 5 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 867.1 secs total energy = -11390.77924192 Ry Harris-Foulkes estimate = -11390.77750806 Ry estimated scf accuracy < 0.00000687 Ry iteration # 6 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 993.3 secs total energy = -11390.78206219 Ry Harris-Foulkes estimate = -11390.77924308 Ry estimated scf accuracy < 0.00000194 Ry iteration # 7 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1160.7 secs total energy = -11390.78345339 Ry Harris-Foulkes estimate = -11390.78206516 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1340.3 secs total energy = -11390.78527991 Ry Harris-Foulkes estimate = -11390.78345423 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1519.9 secs total energy = -11390.78626004 Ry Harris-Foulkes estimate = -11390.78528133 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1692.9 secs total energy = -11390.78724060 Ry Harris-Foulkes estimate = -11390.78626050 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1861.5 secs total energy = -11390.78800600 Ry Harris-Foulkes estimate = -11390.78724108 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2030.7 secs total energy = -11390.78826164 Ry Harris-Foulkes estimate = -11390.78800631 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2157.5 secs total energy = -11390.79006843 Ry Harris-Foulkes estimate = -11390.78826167 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2363.9 secs total energy = -11390.78832717 Ry Harris-Foulkes estimate = -11390.79007051 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2569.2 secs total energy = -11390.79102476 Ry Harris-Foulkes estimate = -11390.78832907 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 5.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2780.4 secs total energy = -11390.79244327 Ry Harris-Foulkes estimate = -11390.79102953 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 6.64E-12, avg # of iterations = 5.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2990.5 secs total energy = -11390.79265100 Ry Harris-Foulkes estimate = -11390.79244497 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3157.8 secs total energy = -11390.79304268 Ry Harris-Foulkes estimate = -11390.79265104 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.36E-12, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3341.7 secs total energy = -11390.79324791 Ry Harris-Foulkes estimate = -11390.79304284 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3509.2 secs total energy = -11390.79330514 Ry Harris-Foulkes estimate = -11390.79324796 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.43E-12, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3635.4 secs total energy = -11390.79436222 Ry Harris-Foulkes estimate = -11390.79330515 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.43E-12, avg # of iterations = 6.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3855.1 secs total energy = -11390.79399563 Ry Harris-Foulkes estimate = -11390.79436357 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 23 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 6.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 4090.2 secs total energy = -11390.79463325 Ry Harris-Foulkes estimate = -11390.79399581 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 24 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 8.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 4360.1 secs total energy = -11390.79437279 Ry Harris-Foulkes estimate = -11390.79463380 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 25 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 6.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 4580.6 secs total energy = -11390.79441509 Ry Harris-Foulkes estimate = -11390.79437289 Ry estimated scf accuracy < 9.1E-11 Ry iteration # 26 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 4749.1 secs total energy = -11390.79447001 Ry Harris-Foulkes estimate = -11390.79441509 Ry estimated scf accuracy < 2.4E-11 Ry iteration # 27 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 4930.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (525503 PWs) bands (ev): -76.3760 -43.1980 -43.1745 -43.1019 -11.3860 -11.2310 -11.0549 -10.9138 -10.8485 -10.8433 -10.7923 -10.7463 -10.7044 -10.6965 -10.5760 -10.5157 -10.4877 -10.4649 -10.4476 -10.4026 -10.4014 -10.2636 -10.2635 -10.2494 -10.2189 -10.2167 -10.0584 -10.0580 -10.0286 -9.9921 -9.9870 -9.9378 -9.9347 -9.9036 -9.8177 -9.7503 -9.7499 -9.5436 -9.5375 -9.4918 -9.4740 -9.4702 -9.4400 -9.3907 -9.3552 -9.3478 -9.3468 -9.3423 -9.3247 -9.3123 -9.2844 -9.2678 -9.2388 -9.2082 -9.1965 -9.1578 -9.1361 -9.1166 -9.1118 -9.0787 -9.0447 -9.0398 -8.9336 -8.9307 -8.8742 -8.8712 -8.8556 -8.8548 -8.8129 -8.8061 -8.8030 -8.8024 -8.7997 -8.7997 -8.7914 -8.7771 -8.7216 -8.7178 -8.7164 -8.7129 -8.7107 -8.7035 -8.7006 -8.6721 -8.6606 -8.6352 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.4092 ev ! total energy = -11390.79444479 Ry Harris-Foulkes estimate = -11390.79447001 Ry estimated scf accuracy < 8.0E-12 Ry total all-electron energy = -139653.072168 Ry The total energy is the sum of the following terms: one-electron contribution = -52996.60558867 Ry hartree contribution = 26778.13710509 Ry xc contribution = -1513.76860865 Ry ewald contribution = 24898.54579234 Ry one-center paw contrib. = -8557.10218902 Ry -> PAW hartree energy AE = 4.35134791 Ry -> PAW hartree energy PS = -4.34986073 Ry -> PAW xc energy AE = -4.55747146 Ry -> PAW xc energy PS = 4.55486807 Ry -> total E_H with PAW = 26778.13859228 Ry -> total E_XC with PAW = -1513.77121204 Ry smearing contrib. (-TS) = -0.00095587 Ry convergence has been achieved in 27 iterations remove atomic charge density from scf rho negative rho (up, down): 1.432E-02 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00000488 0.00033398 0.00040366 atom 2 type 2 force = 0.00000153 -0.00033424 0.00041037 atom 3 type 2 force = 0.00001203 0.00033862 0.00041453 atom 4 type 2 force = -0.00000156 -0.00032926 0.00040266 atom 5 type 2 force = -0.00000064 0.00034030 0.00040607 atom 6 type 2 force = 0.00001069 -0.00034386 0.00041148 atom 7 type 2 force = 0.00000365 0.00034573 0.00041626 atom 8 type 2 force = 0.00000147 -0.00033932 0.00039811 atom 9 type 2 force = 0.00001396 0.00033942 0.00035519 atom 10 type 2 force = 0.00002227 -0.00033839 0.00036794 atom 11 type 2 force = -0.00001487 -0.00033526 0.00035829 atom 12 type 2 force = -0.00001025 0.00034266 0.00036504 atom 13 type 2 force = -0.00000261 0.00034715 0.00040932 atom 14 type 2 force = 0.00001220 -0.00034722 0.00042438 atom 15 type 2 force = 0.00000423 0.00035249 0.00042251 atom 16 type 2 force = 0.00000132 -0.00034316 0.00041411 atom 17 type 2 force = -0.00000642 -0.00035104 0.00036042 atom 18 type 2 force = -0.00000736 0.00034745 0.00035824 atom 19 type 2 force = 0.00001306 -0.00034660 0.00035079 atom 20 type 2 force = 0.00001514 0.00034974 0.00036696 atom 21 type 2 force = 0.00000327 0.00035073 0.00041926 atom 22 type 2 force = 0.00000110 -0.00035407 0.00042954 atom 23 type 2 force = 0.00001498 0.00035641 0.00042766 atom 24 type 2 force = -0.00000604 -0.00034952 0.00041901 atom 25 type 2 force = -0.00000792 -0.00035278 0.00037489 atom 26 type 2 force = -0.00000358 0.00035557 0.00036114 atom 27 type 2 force = 0.00001323 0.00035832 0.00037202 atom 28 type 2 force = 0.00001856 -0.00034884 0.00036729 atom 29 type 2 force = -0.00000980 -0.00035555 0.00037029 atom 30 type 2 force = -0.00001055 0.00036104 0.00038392 atom 31 type 2 force = 0.00001856 -0.00035738 0.00038139 atom 32 type 2 force = 0.00002176 0.00035656 0.00037532 atom 33 type 1 force = 0.00002255 -0.00005074 0.00900445 atom 34 type 1 force = 0.00000734 -0.00001569 0.00923281 atom 35 type 1 force = 0.00003305 0.00006172 0.00901566 atom 36 type 1 force = 0.00000935 0.00002551 0.00923844 atom 37 type 1 force = -0.00002893 0.00002047 0.00900340 atom 38 type 1 force = -0.00001059 -0.00000468 0.00928258 atom 39 type 1 force = -0.00002962 -0.00001446 0.00901483 atom 40 type 1 force = -0.00000703 0.00002496 0.00929180 atom 41 type 1 force = 0.00002422 -0.00000662 0.00902798 atom 42 type 1 force = 0.00000615 0.00002857 0.00925342 atom 43 type 1 force = 0.00003620 0.00001574 0.00902638 atom 44 type 1 force = 0.00000528 -0.00001490 0.00924318 atom 45 type 1 force = -0.00002774 0.00006134 0.00902513 atom 46 type 1 force = -0.00000680 0.00001788 0.00930592 atom 47 type 1 force = -0.00004336 -0.00004998 0.00902511 atom 48 type 1 force = -0.00001020 -0.00001465 0.00929475 atom 49 type 1 force = -0.00050027 -0.00004867 -0.01006162 atom 50 type 1 force = 0.00052116 0.00000061 -0.01006950 atom 51 type 1 force = -0.00051073 0.00003661 -0.01001965 atom 52 type 1 force = 0.00053196 -0.00000173 -0.01001990 atom 53 type 1 force = -0.00052069 0.00003860 -0.00984425 atom 54 type 1 force = 0.00055635 -0.00008353 -0.00985052 atom 55 type 1 force = -0.00051056 -0.00003909 -0.00979829 atom 56 type 1 force = 0.00053586 0.00008085 -0.00979692 atom 57 type 1 force = -0.00049651 0.00002256 -0.01006672 atom 58 type 1 force = 0.00052366 0.00007187 -0.01006056 atom 59 type 1 force = -0.00049583 0.00002855 -0.01002681 atom 60 type 1 force = 0.00051584 -0.00003751 -0.01002816 atom 61 type 1 force = -0.00053161 0.00011403 -0.00984763 atom 62 type 1 force = 0.00054688 -0.00000925 -0.00984362 atom 63 type 1 force = -0.00047347 -0.00005927 -0.00974778 atom 64 type 1 force = 0.00049773 0.00005103 -0.00974700 atom 65 type 1 force = 0.00000192 0.00000303 -0.00000549 atom 66 type 1 force = -0.00000390 -0.00000363 -0.00000294 atom 67 type 1 force = 0.00000630 -0.00000292 0.00001478 atom 68 type 1 force = -0.00000801 0.00000313 0.00001360 atom 69 type 1 force = -0.00000158 -0.00000049 -0.00000732 atom 70 type 1 force = -0.00000019 -0.00000051 -0.00000619 atom 71 type 1 force = -0.00000624 0.00000054 0.00001670 atom 72 type 1 force = 0.00000385 -0.00000005 0.00001234 atom 73 type 1 force = 0.00000249 0.00000160 -0.00000484 atom 74 type 1 force = -0.00000516 -0.00000206 -0.00000507 atom 75 type 1 force = 0.00000266 0.00000028 0.00001483 atom 76 type 1 force = -0.00000486 -0.00000058 0.00001246 atom 77 type 1 force = 0.00000274 -0.00000387 -0.00000171 atom 78 type 1 force = -0.00000490 0.00000245 -0.00000284 atom 79 type 1 force = -0.00000443 -0.00000154 0.00001401 atom 80 type 1 force = 0.00000165 0.00000194 0.00001281 atom 81 type 1 force = -0.00000146 -0.00001002 -0.00000546 atom 82 type 1 force = 0.00000065 0.00000463 -0.00000780 atom 83 type 1 force = 0.00000004 -0.00000688 0.00001039 atom 84 type 1 force = -0.00000212 0.00000637 0.00000771 atom 85 type 1 force = -0.00000207 -0.00000459 -0.00000203 atom 86 type 1 force = -0.00000012 0.00000013 -0.00000176 atom 87 type 1 force = -0.00000068 0.00000361 0.00001480 atom 88 type 1 force = -0.00000046 -0.00000227 0.00001087 atom 89 type 1 force = 0.00000402 0.00000113 -0.00000368 atom 90 type 1 force = -0.00000840 -0.00000526 -0.00000081 atom 91 type 1 force = 0.00000365 -0.00000078 0.00001593 atom 92 type 1 force = 0.00000068 -0.00000757 -0.00000090 atom 93 type 1 force = -0.00000734 0.00000100 0.00001421 atom 94 type 1 force = -0.00000410 0.00000079 0.00000069 atom 95 type 1 force = -0.00000594 -0.00000245 0.00001171 atom 96 type 1 force = 0.00000251 0.00000255 0.00000650 atom 97 type 1 force = -0.00000076 -0.00000265 -0.00000168 atom 98 type 1 force = -0.00000069 -0.00000476 0.00000389 atom 99 type 1 force = -0.00000246 0.00000274 -0.00000204 atom 100 type 1 force = -0.00000254 -0.00000135 0.00000226 atom 101 type 1 force = -0.00000085 -0.00000353 0.00000501 atom 102 type 1 force = -0.00000007 -0.00000116 -0.00000932 atom 103 type 1 force = -0.00000266 0.00000273 0.00000473 atom 104 type 1 force = 0.00000061 -0.00000407 -0.00000172 atom 105 type 1 force = 0.00000188 -0.00000151 0.00000577 atom 106 type 1 force = -0.00000683 -0.00000501 0.00000872 atom 107 type 1 force = -0.00000265 -0.00000507 0.00000333 atom 108 type 1 force = -0.00000119 0.00000326 -0.00000061 atom 109 type 1 force = -0.00000023 -0.00000761 0.00000485 atom 110 type 1 force = -0.00000957 -0.00000368 -0.00000646 atom 111 type 1 force = 0.00000501 0.00000194 -0.00000458 atom 112 type 1 force = -0.00000352 0.00000582 -0.00000184 atom 113 type 1 force = 0.00000074 -0.00000368 -0.00000705 atom 114 type 1 force = -0.00000342 -0.00000380 -0.00000097 atom 115 type 1 force = -0.00000334 -0.00000674 0.00001143 atom 116 type 1 force = 0.00000074 -0.00000266 0.00001235 atom 117 type 1 force = -0.00000674 -0.00000266 -0.00001103 atom 118 type 1 force = -0.00000455 -0.00000294 -0.00001071 atom 119 type 1 force = 0.00000093 -0.00000128 -0.00000641 atom 120 type 1 force = 0.00000206 -0.00000063 -0.00001422 atom 121 type 1 force = 0.00000111 -0.00000098 0.00000825 atom 122 type 1 force = -0.00000287 -0.00000468 0.00000579 atom 123 type 1 force = 0.00000288 -0.00000262 0.00000312 atom 124 type 1 force = 0.00000032 0.00000091 -0.00000191 atom 125 type 1 force = -0.00000547 -0.00000326 -0.00000302 atom 126 type 1 force = -0.00000343 -0.00000224 0.00000192 atom 127 type 1 force = 0.00000065 0.00000146 -0.00000301 atom 128 type 1 force = -0.00000651 -0.00000149 -0.00000164 atom 129 type 1 force = -0.00000193 0.00000295 -0.00000780 atom 130 type 1 force = 0.00000024 -0.00000813 -0.00001669 atom 131 type 1 force = 0.00000667 0.00000540 -0.00000378 atom 132 type 1 force = -0.00000854 -0.00000994 -0.00000216 atom 133 type 1 force = -0.00000571 -0.00000552 0.00000923 atom 134 type 1 force = 0.00000246 0.00000055 0.00000346 atom 135 type 1 force = -0.00000007 -0.00000195 -0.00000576 atom 136 type 1 force = 0.00000150 -0.00000519 0.00001243 atom 137 type 1 force = -0.00000703 -0.00000095 0.00001109 atom 138 type 1 force = -0.00000258 -0.00000012 -0.00000631 atom 139 type 1 force = 0.00000345 -0.00000555 0.00000707 atom 140 type 1 force = -0.00000793 -0.00000062 0.00000250 atom 141 type 1 force = -0.00000526 -0.00000180 0.00000584 atom 142 type 1 force = -0.00000038 -0.00000296 0.00000407 atom 143 type 1 force = 0.00000841 -0.00000146 -0.00000183 atom 144 type 1 force = -0.00000979 -0.00000287 0.00000466 atom 145 type 1 force = -0.00000782 -0.00000114 -0.00000369 atom 146 type 1 force = 0.00000605 -0.00000478 -0.00000898 atom 147 type 1 force = -0.00001082 -0.00000430 0.00000505 atom 148 type 1 force = 0.00000875 -0.00000221 0.00000302 atom 149 type 1 force = -0.00000215 -0.00000632 0.00000241 atom 150 type 1 force = 0.00000040 0.00000228 0.00000112 atom 151 type 1 force = -0.00000984 -0.00000500 -0.00001146 atom 152 type 1 force = 0.00000918 -0.00000035 -0.00001423 atom 153 type 1 force = 0.00000569 -0.00000838 0.00000494 atom 154 type 1 force = -0.00000874 -0.00000004 0.00000411 atom 155 type 1 force = -0.00000343 0.00000042 -0.00000072 atom 156 type 1 force = 0.00000256 -0.00000325 0.00000055 atom 157 type 1 force = -0.00000199 -0.00001038 -0.00000078 atom 158 type 1 force = -0.00000368 0.00000493 -0.00000318 atom 159 type 1 force = -0.00000646 -0.00000691 0.00000997 atom 160 type 1 force = -0.00000069 -0.00000072 0.00001029 atom 161 type 1 force = -0.00000170 -0.00000587 -0.00000958 atom 162 type 1 force = -0.00000151 0.00000108 -0.00001020 atom 163 type 1 force = -0.00001040 -0.00000509 -0.00000326 atom 164 type 1 force = 0.00001106 -0.00000013 -0.00000069 atom 165 type 1 force = -0.00000265 0.00000128 -0.00000790 atom 166 type 1 force = 0.00000245 -0.00000624 -0.00000845 atom 167 type 1 force = 0.00000463 -0.00000191 -0.00000333 atom 168 type 1 force = -0.00000879 -0.00000337 -0.00000282 atom 169 type 1 force = 0.00000303 -0.00000416 -0.00000415 atom 170 type 1 force = 0.00000117 -0.00001077 0.00000147 atom 171 type 1 force = -0.00000254 0.00000508 -0.00000258 atom 172 type 1 force = -0.00000123 -0.00000091 -0.00000392 atom 173 type 1 force = 0.00000390 -0.00000723 0.00000670 atom 174 type 1 force = -0.00001258 0.00000062 0.00001038 atom 175 type 1 force = -0.00000188 -0.00000337 0.00000488 atom 176 type 1 force = -0.00000431 -0.00000169 0.00000441 atom 177 type 1 force = -0.00000163 0.00000338 0.00000541 atom 178 type 1 force = 0.00000494 -0.00001249 -0.00000059 atom 179 type 1 force = -0.00000345 -0.00000621 0.00000092 atom 180 type 1 force = 0.00000280 -0.00000302 -0.00000770 atom 181 type 1 force = -0.00000341 -0.00000576 -0.00000631 atom 182 type 1 force = 0.00000237 0.00000266 -0.00000082 atom 183 type 1 force = 0.00000091 -0.00000312 -0.00000597 atom 184 type 1 force = -0.00000218 0.00000236 -0.00000488 atom 185 type 1 force = -0.00000201 -0.00000630 0.00000000 atom 186 type 1 force = -0.00000380 0.00000353 0.00000084 atom 187 type 1 force = 0.00000241 0.00000049 -0.00000087 atom 188 type 1 force = -0.00000753 -0.00000201 0.00000713 atom 189 type 1 force = -0.00000516 -0.00000043 -0.00000203 atom 190 type 1 force = 0.00000277 -0.00000458 -0.00000521 atom 191 type 1 force = -0.00000225 0.00000083 0.00000923 atom 192 type 1 force = -0.00000582 -0.00000177 0.00000654 atom 193 type 1 force = 0.00000782 -0.00000303 0.00000582 atom 194 type 1 force = 0.00000009 0.00000240 0.00001134 atom 195 type 1 force = -0.00001177 0.00000045 0.00000677 atom 196 type 1 force = 0.00000097 -0.00000924 0.00000691 atom 197 type 1 force = -0.00000167 -0.00000260 0.00000292 atom 198 type 1 force = -0.00000104 0.00000122 0.00000607 atom 199 type 1 force = 0.00001237 -0.00000259 -0.00000747 atom 200 type 1 force = -0.00001559 -0.00000075 -0.00000661 atom 201 type 1 force = 0.00001300 -0.00000600 0.00000182 atom 202 type 1 force = -0.00001288 -0.00000046 0.00000107 atom 203 type 1 force = -0.00000501 0.00000308 0.00000314 atom 204 type 1 force = -0.00000308 -0.00000313 -0.00000434 atom 205 type 1 force = -0.00000122 0.00000124 -0.00000500 atom 206 type 1 force = 0.00000093 -0.00000277 0.00000269 atom 207 type 1 force = 0.00000897 0.00000124 0.00000185 atom 208 type 1 force = -0.00001264 -0.00000387 -0.00000156 atom 209 type 1 force = -0.00000404 -0.00000702 -0.00000315 atom 210 type 1 force = -0.00000012 -0.00000208 -0.00000212 atom 211 type 1 force = -0.00000323 -0.00000380 0.00000572 atom 212 type 1 force = 0.00000333 -0.00000626 0.00000130 atom 213 type 1 force = -0.00000932 -0.00000261 0.00001500 atom 214 type 1 force = 0.00001135 0.00000732 0.00002279 atom 215 type 1 force = -0.00000745 0.00000978 0.00000745 atom 216 type 1 force = 0.00000298 -0.00000056 0.00000063 atom 217 type 1 force = 0.00000496 0.00000928 -0.00001154 atom 218 type 1 force = -0.00000799 -0.00001120 -0.00000486 atom 219 type 1 force = -0.00000474 0.00000012 -0.00001066 atom 220 type 1 force = 0.00000117 0.00000261 -0.00002064 atom 221 type 1 force = -0.00000295 -0.00000818 -0.00000914 atom 222 type 1 force = -0.00000146 0.00000423 -0.00001194 atom 223 type 1 force = 0.00000372 0.00000053 -0.00001237 atom 224 type 1 force = -0.00000530 0.00000717 -0.00000683 atom 225 type 1 force = 0.00000520 0.00000559 -0.00001410 atom 226 type 1 force = -0.00000219 -0.00000418 -0.00000745 atom 227 type 1 force = 0.00001498 -0.00000864 -0.00000154 atom 228 type 1 force = -0.00001731 -0.00000117 -0.00000891 atom 229 type 1 force = -0.00000074 -0.00000704 -0.00000976 atom 230 type 1 force = -0.00000296 0.00000147 -0.00000277 atom 231 type 1 force = 0.00001035 0.00000306 0.00000022 atom 232 type 1 force = -0.00000721 0.00000513 -0.00001112 atom 233 type 1 force = 0.00000437 0.00000349 -0.00000005 atom 234 type 1 force = -0.00000488 -0.00000642 0.00000468 atom 235 type 1 force = -0.00000243 -0.00000842 0.00000767 atom 236 type 1 force = -0.00000431 0.00000967 -0.00000247 atom 237 type 1 force = 0.00000971 0.00000428 0.00000260 atom 238 type 1 force = -0.00001577 -0.00000114 0.00001107 atom 239 type 1 force = 0.00000231 -0.00000009 0.00000196 atom 240 type 1 force = -0.00000228 0.00000171 -0.00000000 atom 241 type 1 force = 0.00000295 0.00001204 -0.00001659 atom 242 type 1 force = 0.00000136 -0.00001237 -0.00000271 atom 243 type 1 force = -0.00000803 0.00000317 -0.00000473 atom 244 type 1 force = 0.00000480 -0.00000758 -0.00001599 atom 245 type 1 force = 0.00001528 -0.00001097 -0.00000023 atom 246 type 1 force = -0.00001845 0.00000169 -0.00000226 atom 247 type 1 force = -0.00000000 0.00000160 0.00000381 atom 248 type 1 force = -0.00000692 -0.00001093 0.00000944 atom 249 type 1 force = -0.00001383 -0.00000093 -0.00002286 atom 250 type 1 force = 0.00001180 0.00001399 -0.00000587 atom 251 type 1 force = -0.00000048 -0.00001121 -0.00000597 atom 252 type 1 force = -0.00000155 0.00000065 -0.00000663 atom 253 type 1 force = -0.00000109 -0.00000860 0.00000443 atom 254 type 1 force = 0.00000031 0.00000947 0.00000039 atom 255 type 1 force = -0.00000849 0.00000225 0.00000322 atom 256 type 1 force = 0.00000834 -0.00000298 0.00000253 atom 257 type 1 force = -0.00000786 -0.00000404 0.00000518 atom 258 type 1 force = -0.00000037 0.00000458 -0.00000575 atom 259 type 1 force = 0.00002066 0.00000429 0.00001412 atom 260 type 1 force = -0.00001335 0.00000011 0.00000345 atom 261 type 1 force = 0.00000155 0.00000333 0.00000343 atom 262 type 1 force = -0.00000999 -0.00000964 -0.00000494 atom 263 type 1 force = -0.00001375 -0.00000266 -0.00000628 atom 264 type 1 force = 0.00000478 -0.00000663 -0.00000387 atom 265 type 1 force = 0.00000567 -0.00000404 0.00000502 atom 266 type 1 force = -0.00002338 0.00001283 -0.00001081 atom 267 type 1 force = -0.00001003 -0.00000073 0.00000524 atom 268 type 1 force = -0.00000235 -0.00000659 -0.00000073 atom 269 type 1 force = 0.00000046 -0.00000126 0.00000553 atom 270 type 1 force = -0.00000914 -0.00000803 0.00000832 atom 271 type 1 force = -0.00000513 0.00000596 0.00000620 atom 272 type 1 force = 0.00001783 -0.00000379 -0.00000553 atom 273 type 3 force = -0.00000046 0.00000832 0.00001160 The non-local contrib. to forces atom 1 type 2 force = -0.00000114 0.03113868 0.02679804 atom 2 type 2 force = 0.00000108 -0.03113892 0.02679860 atom 3 type 2 force = 0.00000336 0.03113894 0.02679989 atom 4 type 2 force = -0.00000279 -0.03113813 0.02679842 atom 5 type 2 force = -0.00000036 0.03113614 0.02679806 atom 6 type 2 force = 0.00000077 -0.03113746 0.02679914 atom 7 type 2 force = 0.00000415 0.03113719 0.02680049 atom 8 type 2 force = -0.00000454 -0.03113662 0.02679711 atom 9 type 2 force = -0.00000093 0.03113488 0.02679078 atom 10 type 2 force = 0.00000388 -0.03113546 0.02679271 atom 11 type 2 force = -0.00000232 -0.03113568 0.02679181 atom 12 type 2 force = -0.00000081 0.03113454 0.02679233 atom 13 type 2 force = -0.00000197 0.03113396 0.02679857 atom 14 type 2 force = 0.00000228 -0.03113397 0.02680115 atom 15 type 2 force = 0.00000305 0.03113497 0.02680092 atom 16 type 2 force = -0.00000325 -0.03113392 0.02679913 atom 17 type 2 force = -0.00000262 -0.03113332 0.02679142 atom 18 type 2 force = 0.00000096 0.03113334 0.02679152 atom 19 type 2 force = 0.00000205 -0.03113336 0.02679045 atom 20 type 2 force = 0.00000053 0.03113261 0.02679228 atom 21 type 2 force = 0.00000031 0.03113267 0.02679969 atom 22 type 2 force = -0.00000068 -0.03113352 0.02680106 atom 23 type 2 force = 0.00000519 0.03113359 0.02680061 atom 24 type 2 force = -0.00000486 -0.03113295 0.02679975 atom 25 type 2 force = -0.00000175 -0.03113013 0.02679346 atom 26 type 2 force = 0.00000001 0.03113043 0.02679149 atom 27 type 2 force = -0.00000035 0.03113044 0.02679304 atom 28 type 2 force = 0.00000383 -0.03113018 0.02679241 atom 29 type 2 force = -0.00000346 -0.03112947 0.02679252 atom 30 type 2 force = 0.00000063 0.03113028 0.02679436 atom 31 type 2 force = 0.00000206 -0.03112896 0.02679416 atom 32 type 2 force = 0.00000116 0.03113040 0.02679341 atom 33 type 1 force = -0.00005225 0.00001207 0.10097232 atom 34 type 1 force = -0.00000830 0.00000411 0.10122815 atom 35 type 1 force = -0.00007325 0.00002981 0.10100636 atom 36 type 1 force = -0.00001109 0.00004312 0.10125886 atom 37 type 1 force = 0.00008020 -0.00001387 0.10097876 atom 38 type 1 force = 0.00002548 0.00000220 0.10127396 atom 39 type 1 force = 0.00008162 0.00005334 0.10100816 atom 40 type 1 force = 0.00001925 0.00004067 0.10130090 atom 41 type 1 force = -0.00006124 0.00001092 0.10098275 atom 42 type 1 force = -0.00000311 -0.00000398 0.10123208 atom 43 type 1 force = -0.00008913 -0.00005010 0.10103087 atom 44 type 1 force = -0.00000360 -0.00003976 0.10126167 atom 45 type 1 force = 0.00007048 -0.00001141 0.10097715 atom 46 type 1 force = 0.00002187 -0.00000457 0.10128007 atom 47 type 1 force = 0.00011683 -0.00003092 0.10103083 atom 48 type 1 force = 0.00002802 -0.00004133 0.10129330 atom 49 type 1 force = 0.00010616 -0.00010981 0.00483429 atom 50 type 1 force = 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atom 85 type 1 force = 0.00013668 0.00023678 -0.00081004 atom 86 type 1 force = -0.00016200 -0.00019790 -0.00078651 atom 87 type 1 force = 0.00009287 0.00013256 -0.00067654 atom 88 type 1 force = -0.00011593 -0.00013384 -0.00067278 atom 89 type 1 force = 0.00017641 0.00019113 -0.00043872 atom 90 type 1 force = -0.00020413 -0.00014964 -0.00042506 atom 91 type 1 force = 0.00015259 -0.00004830 -0.00046436 atom 92 type 1 force = 0.00028085 -0.00013642 -0.00043839 atom 93 type 1 force = -0.00018164 0.00005493 -0.00046160 atom 94 type 1 force = -0.00031199 0.00016949 -0.00044769 atom 95 type 1 force = -0.00026896 -0.00000476 -0.00045224 atom 96 type 1 force = 0.00023537 0.00002050 -0.00045266 atom 97 type 1 force = -0.00000656 -0.00003479 -0.00228012 atom 98 type 1 force = -0.00000771 0.00000625 -0.00221518 atom 99 type 1 force = -0.00001336 -0.00003292 -0.00221421 atom 100 type 1 force = -0.00000857 -0.00000980 -0.00215731 atom 101 type 1 force = -0.00000435 -0.00004709 -0.00149866 atom 102 type 1 force = -0.00000745 -0.00000747 -0.00150383 atom 103 type 1 force = 0.00003967 -0.00003568 -0.00133495 atom 104 type 1 force = -0.00005613 0.00002808 -0.00132405 atom 105 type 1 force = -0.00041276 -0.00002989 0.00041546 atom 106 type 1 force = 0.00037203 -0.00004600 0.00043282 atom 107 type 1 force = -0.00036659 0.00005733 0.00045688 atom 108 type 1 force = 0.00033276 -0.00007597 0.00047083 atom 109 type 1 force = 0.00030083 0.00006104 0.00048460 atom 110 type 1 force = -0.00031006 -0.00000203 0.00051439 atom 111 type 1 force = 0.00028247 -0.00001353 0.00052757 atom 112 type 1 force = -0.00033260 -0.00008884 0.00047606 atom 113 type 1 force = -0.00132655 -0.00028027 -0.00045452 atom 114 type 1 force = 0.00135296 0.00032397 -0.00045056 atom 115 type 1 force = -0.00226130 0.00015746 -0.00006503 atom 116 type 1 force = 0.00224726 -0.00014163 -0.00005608 atom 117 type 1 force = -0.00128364 0.00021948 -0.00016160 atom 118 type 1 force = -0.00143927 -0.00029964 -0.00022289 atom 119 type 1 force = 0.00145758 0.00027414 -0.00021600 atom 120 type 1 force = 0.00130057 -0.00027779 -0.00016311 atom 121 type 1 force = -0.00221634 -0.00019478 0.00013980 atom 122 type 1 force = 0.00130356 -0.00036645 -0.00003202 atom 123 type 1 force = 0.00219606 0.00002564 0.00013445 atom 124 type 1 force = -0.00220497 0.00014615 0.00005642 atom 125 type 1 force = 0.00218509 -0.00016550 0.00005879 atom 126 type 1 force = 0.00220699 0.00016178 0.00013432 atom 127 type 1 force = -0.00127444 0.00032414 -0.00004810 atom 128 type 1 force = -0.00220760 -0.00006121 0.00012715 atom 129 type 1 force = -0.00346898 -0.00031616 -0.00004874 atom 130 type 1 force = 0.00337550 0.00030803 -0.00009749 atom 131 type 1 force = 0.00383257 0.00007307 -0.00032534 atom 132 type 1 force = -0.00390553 -0.00005612 -0.00030314 atom 133 type 1 force = 0.00521384 -0.00019401 -0.00079318 atom 134 type 1 force = -0.00525801 0.00018841 -0.00082949 atom 135 type 1 force = 0.00188941 -0.00020379 0.00047453 atom 136 type 1 force = -0.00530313 0.00000403 -0.00069380 atom 137 type 1 force = 0.00525840 0.00000016 -0.00067813 atom 138 type 1 force = -0.00194740 0.00020121 0.00054321 atom 139 type 1 force = -0.00328246 -0.00016877 -0.00088380 atom 140 type 1 force = 0.00323424 0.00016573 -0.00088119 atom 141 type 1 force = 0.00324711 -0.00000129 -0.00066981 atom 142 type 1 force = -0.00329527 0.00001196 -0.00068478 atom 143 type 1 force = 0.00234617 -0.00013195 0.00043791 atom 144 type 1 force = -0.00241229 0.00014660 0.00048096 atom 145 type 1 force = -0.00120514 0.00064531 -0.00233942 atom 146 type 1 force = 0.00126143 -0.00070268 -0.00228315 atom 147 type 1 force = -0.00092698 0.00030219 -0.00186923 atom 148 type 1 force = 0.00096398 -0.00036707 -0.00184509 atom 149 type 1 force = 0.00126522 0.00063135 -0.00047785 atom 150 type 1 force = -0.00127045 -0.00068297 -0.00044883 atom 151 type 1 force = -0.00097745 -0.00021787 0.00001484 atom 152 type 1 force = 0.00100610 0.00013465 0.00000924 atom 153 type 1 force = 0.00034032 -0.00016556 -0.00175961 atom 154 type 1 force = -0.00019742 0.00013911 -0.00173430 atom 155 type 1 force = 0.00020684 0.00037191 -0.00128096 atom 156 type 1 force = -0.00010302 -0.00040475 -0.00127049 atom 157 type 1 force = -0.00066999 0.00024842 -0.00040779 atom 158 type 1 force = 0.00066062 -0.00030154 -0.00035984 atom 159 type 1 force = 0.00061702 -0.00033191 0.00009630 atom 160 type 1 force = -0.00062276 0.00026885 0.00009119 atom 161 type 1 force = 0.00100563 -0.00194611 -0.00435049 atom 162 type 1 force = -0.00107866 0.00195120 -0.00443832 atom 163 type 1 force = -0.00146463 0.00065095 -0.00416742 atom 164 type 1 force = 0.00144604 -0.00067439 -0.00411197 atom 165 type 1 force = 0.00199600 0.00131551 -0.00407566 atom 166 type 1 force = -0.00206209 -0.00124911 -0.00413497 atom 167 type 1 force = 0.00322265 0.00111487 -0.00288504 atom 168 type 1 force = -0.00331085 -0.00098398 -0.00297432 atom 169 type 1 force = -0.00011573 0.00002738 0.00527209 atom 170 type 1 force = 0.00016390 -0.00033496 0.00415859 atom 171 type 1 force = -0.00033640 0.00030450 0.00415119 atom 172 type 1 force = -0.00006980 0.00000798 0.00485802 atom 173 type 1 force = -0.00003772 -0.00053338 0.00395037 atom 174 type 1 force = -0.00002548 0.00055440 0.00390256 atom 175 type 1 force = -0.00003564 0.00002065 0.00380472 atom 176 type 1 force = -0.00002134 0.00006049 0.00306524 atom 177 type 1 force = -0.00890208 -0.00232057 0.00055172 atom 178 type 1 force = 0.00909926 0.00214272 0.00062864 atom 179 type 1 force = -0.00857928 0.00196226 0.00191984 atom 180 type 1 force = -0.00859769 0.00181953 0.00176758 atom 181 type 1 force = 0.00873052 -0.00188335 0.00176485 atom 182 type 1 force = 0.00872778 -0.00195579 0.00195944 atom 183 type 1 force = -0.00904512 -0.00110967 0.00241371 atom 184 type 1 force = 0.00918412 0.00104355 0.00239119 atom 185 type 1 force = 0.00774590 0.00262775 0.00117475 atom 186 type 1 force = -0.00772035 -0.00265691 0.00125565 atom 187 type 1 force = 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0.00045445 -0.00009034 atom 205 type 1 force = 0.01728805 -0.00203652 0.00657616 atom 206 type 1 force = -0.01718164 0.00203758 0.00658823 atom 207 type 1 force = 0.01767183 0.00002380 0.00475885 atom 208 type 1 force = -0.01763604 0.00025070 0.00480063 atom 209 type 1 force = 0.00113718 -0.00077409 -0.01074675 atom 210 type 1 force = -0.00096967 0.00089451 -0.01071982 atom 211 type 1 force = 0.00050058 0.00015914 -0.01097917 atom 212 type 1 force = -0.00034031 -0.00018576 -0.01100130 atom 213 type 1 force = -0.00211848 0.00392718 -0.01364787 atom 214 type 1 force = 0.00205060 -0.00388323 -0.01282397 atom 215 type 1 force = -0.00330531 0.00641170 -0.00688039 atom 216 type 1 force = 0.00332642 -0.00692702 -0.00677816 atom 217 type 1 force = 0.00146056 0.00237218 0.00522122 atom 218 type 1 force = -0.00114017 -0.00226294 0.00520846 atom 219 type 1 force = -0.00002715 -0.00110865 0.00121971 atom 220 type 1 force = 0.00029052 0.00076499 0.00127441 atom 221 type 1 force = 0.00207077 0.00073266 0.00888271 atom 222 type 1 force = -0.00196177 -0.00064845 0.00866977 atom 223 type 1 force = 0.00007560 -0.00063094 0.00700137 atom 224 type 1 force = -0.00003898 0.00060171 0.00701646 atom 225 type 1 force = 0.00041152 -0.00034850 0.01934304 atom 226 type 1 force = 0.00009421 -0.00008718 -0.00060803 atom 227 type 1 force = 0.00044514 0.00050253 -0.00228977 atom 228 type 1 force = -0.00084229 -0.00064292 -0.00217682 atom 229 type 1 force = 0.00004361 -0.00006840 -0.00032337 atom 230 type 1 force = 0.00000500 0.00006235 0.01028327 atom 231 type 1 force = 0.00347306 0.00704984 0.02121283 atom 232 type 1 force = -0.00323253 -0.00638386 0.02153573 atom 233 type 1 force = 0.00497151 -0.00409106 0.02335630 atom 234 type 1 force = -0.00504713 0.00392848 0.02333510 atom 235 type 1 force = 0.00156375 0.00847103 0.01793377 atom 236 type 1 force = -0.00177477 -0.00810443 0.01802006 atom 237 type 1 force = 0.00956445 -0.00107144 0.02186803 atom 238 type 1 force = -0.00955388 0.00099990 0.02189760 atom 239 type 1 force = 0.00081276 -0.00489272 0.01780908 atom 240 type 1 force = -0.00086321 0.00498045 0.01776183 atom 241 type 1 force = -0.03090408 0.01196067 0.02407042 atom 242 type 1 force = 0.03143782 -0.01231211 0.02250825 atom 243 type 1 force = 0.02740806 0.00423591 0.00782932 atom 244 type 1 force = -0.02733156 -0.00414453 0.00757283 atom 245 type 1 force = -0.03052367 0.00242770 0.00618371 atom 246 type 1 force = 0.03060405 -0.00229764 0.00608019 atom 247 type 1 force = 0.02964781 0.00106431 0.00774940 atom 248 type 1 force = -0.02956818 -0.00108703 0.00768470 atom 249 type 1 force = -0.03748554 -0.04271967 0.00510936 atom 250 type 1 force = 0.03760312 0.04251641 0.00483087 atom 251 type 1 force = 0.02668999 -0.00254109 0.00589462 atom 252 type 1 force = -0.02668246 0.00255749 0.00590629 atom 253 type 1 force = -0.03337884 -0.00164999 -0.01149628 atom 254 type 1 force = 0.03344599 0.00099408 -0.01146986 atom 255 type 1 force = -0.03742419 0.00624252 -0.01291094 atom 256 type 1 force = 0.03730352 -0.00626850 -0.01269905 atom 257 type 1 force = 0.00147297 0.01615468 0.00372785 atom 258 type 1 force = -0.00205715 -0.01556077 0.00479126 atom 259 type 1 force = -0.02222233 -0.01225731 0.01385084 atom 260 type 1 force = 0.02219131 0.01196836 0.01340448 atom 261 type 1 force = 0.03317666 0.00155711 -0.00828965 atom 262 type 1 force = -0.03295674 -0.00170834 -0.00836600 atom 263 type 1 force = -0.03414351 0.00119653 -0.00683463 atom 264 type 1 force = 0.03412835 -0.00130860 -0.00685319 atom 265 type 1 force = -0.01996587 -0.02608042 -0.06831293 atom 266 type 1 force = 0.01971257 0.02667971 -0.06711331 atom 267 type 1 force = 0.02288838 -0.00019415 -0.10118697 atom 268 type 1 force = -0.02310918 0.00023980 -0.10144945 atom 269 type 1 force = -0.02372315 0.00034898 -0.09948373 atom 270 type 1 force = 0.02372225 -0.00036290 -0.09956092 atom 271 type 1 force = -0.03319448 -0.00132881 -0.11119235 atom 272 type 1 force = 0.03314734 0.00119374 -0.11088104 atom 273 type 3 force = -0.00456017 -0.00077344 0.40716297 The ionic contribution to forces atom 1 type 2 force = 0.00001210 -0.49161750 -7.36551760 atom 2 type 2 force = 0.00001151 0.49162524 -7.36496056 atom 3 type 2 force = -0.00005551 -0.49163294 -7.36509208 atom 4 type 2 force = 0.00003185 0.49163205 -7.36545673 atom 5 type 2 force = -0.00003491 -0.49162794 -7.36551844 atom 6 type 2 force = 0.00001567 0.49164231 -7.36500053 atom 7 type 2 force = -0.00005853 -0.49160816 -7.36508405 atom 8 type 2 force = 0.00008615 0.49160400 -7.36548192 atom 9 type 2 force = 0.00034320 -0.49162239 -7.36517903 atom 10 type 2 force = 0.00025565 0.49159534 -7.36513024 atom 11 type 2 force = -0.00029623 0.49162965 -7.36507539 atom 12 type 2 force = -0.00029534 -0.49159366 -7.36521601 atom 13 type 2 force = -0.00000598 -0.49156852 -7.36553399 atom 14 type 2 force = -0.00001867 0.49157706 -7.36513001 atom 15 type 2 force = -0.00002709 -0.49160268 -7.36506441 atom 16 type 2 force = 0.00004964 0.49159231 -7.36557442 atom 17 type 2 force = -0.00025209 0.49158987 -7.36515404 atom 18 type 2 force = -0.00034300 -0.49161654 -7.36516884 atom 19 type 2 force = 0.00028975 0.49162253 -7.36511441 atom 20 type 2 force = 0.00030230 -0.49158643 -7.36522009 atom 21 type 2 force = -0.00002215 -0.49157330 -7.36552246 atom 22 type 2 force = 0.00004879 0.49157006 -7.36516199 atom 23 type 2 force = -0.00009346 -0.49156375 -7.36503539 atom 24 type 2 force = 0.00007345 0.49155034 -7.36559785 atom 25 type 2 force = -0.00026495 0.49155159 -7.36525784 atom 26 type 2 force = -0.00032300 -0.49158378 -7.36515890 atom 27 type 2 force = 0.00035469 -0.49155327 -7.36522546 atom 28 type 2 force = 0.00024284 0.49158450 -7.36523278 atom 29 type 2 force = -0.00023495 0.49155607 -7.36524118 atom 30 type 2 force = -0.00036128 -0.49153389 -7.36518692 atom 31 type 2 force = 0.00026606 0.49153023 -7.36530363 atom 32 type 2 force = 0.00032911 -0.49157124 -7.36515880 atom 33 type 1 force = -0.00159452 -0.00033997 -25.61969949 atom 34 type 1 force = -0.00016852 -0.00001170 -25.62241906 atom 35 type 1 force = -0.00155125 0.00035087 -25.61983782 atom 36 type 1 force = -0.00015985 0.00014450 -25.62245710 atom 37 type 1 force = 0.00164322 0.00012347 -25.61976412 atom 38 type 1 force = 0.00016863 -0.00020198 -25.61979688 atom 39 type 1 force = 0.00151613 -0.00006400 -25.61986222 atom 40 type 1 force = 0.00012718 0.00014305 -25.62001915 atom 41 type 1 force = -0.00162426 -0.00008017 -25.61973510 atom 42 type 1 force = -0.00009856 0.00005229 -25.62241679 atom 43 type 1 force = -0.00170674 0.00008942 -25.61946697 atom 44 type 1 force = -0.00010679 -0.00015976 -25.62229242 atom 45 type 1 force = 0.00161879 0.00037974 -25.61971874 atom 46 type 1 force = 0.00013857 0.00024308 -25.61978986 atom 47 type 1 force = 0.00178209 -0.00041762 -25.61949427 atom 48 type 1 force = 0.00018239 -0.00016900 -25.61938408 atom 49 type 1 force = -0.00359444 -0.00062977 -22.45226279 atom 50 type 1 force = 0.00334257 0.00016538 -22.45234798 atom 51 type 1 force = -0.00348023 0.00043199 -22.45205993 atom 52 type 1 force = 0.00328488 -0.00017960 -22.45206367 atom 53 type 1 force = 0.00000628 0.00023543 -22.44969252 atom 54 type 1 force = -0.00004084 -0.00129804 -22.44966157 atom 55 type 1 force = -0.00011783 -0.00064038 -22.44962644 atom 56 type 1 force = 0.00006577 0.00089537 -22.44961111 atom 57 type 1 force = -0.00353969 0.00003159 -22.45232263 atom 58 type 1 force = 0.00340167 0.00082689 -22.45225721 atom 59 type 1 force = -0.00367452 0.00038206 -22.45224579 atom 60 type 1 force = 0.00347903 -0.00057304 -22.45225444 atom 61 type 1 force = -0.00000731 0.00151292 -22.44964588 atom 62 type 1 force = -0.00005796 -0.00000965 -22.44967232 atom 63 type 1 force = 0.00015631 -0.00088119 -22.44914945 atom 64 type 1 force = -0.00020087 0.00064196 -22.44913939 atom 65 type 1 force = 0.01219181 -0.00033401 -18.65753159 atom 66 type 1 force = -0.01211771 0.00014085 -18.65749689 atom 67 type 1 force = 0.01231577 -0.00004092 -18.65790668 atom 68 type 1 force = -0.01226653 -0.00020388 -18.65770678 atom 69 type 1 force = 0.01199669 0.00019266 -18.65680059 atom 70 type 1 force = -0.01191620 -0.00038091 -18.65673314 atom 71 type 1 force = -0.01229568 0.00002971 -18.65672371 atom 72 type 1 force = 0.01237955 -0.00027659 -18.65662553 atom 73 type 1 force = -0.00768143 -0.00006081 -18.65380951 atom 74 type 1 force = 0.00794685 -0.00011845 -18.65378493 atom 75 type 1 force = -0.00681110 -0.00041538 -18.65316667 atom 76 type 1 force = 0.00704880 0.00018001 -18.65292986 atom 77 type 1 force = -0.00778483 -0.00008574 -18.65158586 atom 78 type 1 force = 0.00808162 -0.00011479 -18.65150925 atom 79 type 1 force = 0.00759034 -0.00037163 -18.65099797 atom 80 type 1 force = -0.00728393 0.00012846 -18.65086226 atom 81 type 1 force = 0.00006548 -0.00005029 -14.80762654 atom 82 type 1 force = -0.00027150 0.00040726 -14.80765134 atom 83 type 1 force = -0.00043035 0.00046596 -14.80868310 atom 84 type 1 force = 0.00022565 -0.00047806 -14.80850670 atom 85 type 1 force = 0.00041544 0.00206603 -14.80383632 atom 86 type 1 force = -0.00034527 -0.00164394 -14.80368750 atom 87 type 1 force = 0.00046833 0.00050056 -14.80198837 atom 88 type 1 force = -0.00042704 -0.00060010 -14.80159228 atom 89 type 1 force = 0.00414752 0.00113837 -14.77671061 atom 90 type 1 force = -0.00421585 -0.00072353 -14.77662436 atom 91 type 1 force = 0.00470076 0.00001227 -14.77795756 atom 92 type 1 force = 0.00427005 -0.00046619 -14.77637905 atom 93 type 1 force = -0.00480636 -0.00005569 -14.77769483 atom 94 type 1 force = -0.00437738 0.00085302 -14.77636107 atom 95 type 1 force = -0.00487847 0.00031587 -14.77670023 atom 96 type 1 force = 0.00480827 -0.00030916 -14.77649589 atom 97 type 1 force = -0.00001233 -0.00003459 -10.96309866 atom 98 type 1 force = -0.00009104 0.00168421 -10.96344036 atom 99 type 1 force = 0.00001694 -0.00176520 -10.96300167 atom 100 type 1 force = 0.00001436 -0.00009976 -10.96590494 atom 101 type 1 force = 0.00008334 0.00000465 -10.95624942 atom 102 type 1 force = 0.00000747 -0.00011796 -10.95415380 atom 103 type 1 force = 0.00050288 0.00012812 -10.95004644 atom 104 type 1 force = -0.00044439 -0.00018389 -10.94928596 atom 105 type 1 force = 0.00125032 -0.00016748 -10.91193006 atom 106 type 1 force = -0.00138283 0.00015925 -10.91179323 atom 107 type 1 force = 0.00268161 0.00139349 -10.91135809 atom 108 type 1 force = -0.00283203 -0.00148678 -10.91069447 atom 109 type 1 force = -0.00315404 0.00068157 -10.91031941 atom 110 type 1 force = 0.00353946 -0.00063475 -10.91229143 atom 111 type 1 force = -0.00359675 0.00042317 -10.91227574 atom 112 type 1 force = 0.00310854 -0.00072667 -10.90989050 atom 113 type 1 force = 0.00240134 -0.00216986 -7.08412965 atom 114 type 1 force = -0.00221211 0.00278834 -7.08408751 atom 115 type 1 force = -0.00530638 0.00173577 -7.07754202 atom 116 type 1 force = 0.00534663 -0.00136996 -7.07726177 atom 117 type 1 force = 0.00363713 0.00358583 -7.07947282 atom 118 type 1 force = 0.00413993 -0.00295671 -7.08251304 atom 119 type 1 force = -0.00408970 0.00280143 -7.08275354 atom 120 type 1 force = -0.00358239 -0.00399589 -7.07889988 atom 121 type 1 force = -0.00621659 0.00216502 -7.07896111 atom 122 type 1 force = -0.00312275 -0.00153383 -7.07726035 atom 123 type 1 force = 0.00592233 0.00522324 -7.07872349 atom 124 type 1 force = -0.00680435 0.00168612 -7.08446222 atom 125 type 1 force = 0.00692341 -0.00180999 -7.08409247 atom 126 type 1 force = 0.00634131 -0.00228260 -7.07829603 atom 127 type 1 force = 0.00326150 0.00134463 -7.07650148 atom 128 type 1 force = -0.00589919 -0.00541253 -7.07839512 atom 129 type 1 force = -0.03224614 0.00267855 -3.22459953 atom 130 type 1 force = 0.03167831 -0.00245148 -3.22347479 atom 131 type 1 force = 0.03715247 0.00277773 -3.22916306 atom 132 type 1 force = -0.03775586 -0.00282452 -3.22952171 atom 133 type 1 force = 0.03473970 0.00524894 -3.22466679 atom 134 type 1 force = -0.03454253 -0.00506333 -3.22375641 atom 135 type 1 force = 0.02580530 0.00326443 -3.21661926 atom 136 type 1 force = -0.03225652 0.00536873 -3.23709837 atom 137 type 1 force = 0.03244387 -0.00533415 -3.23743838 atom 138 type 1 force = -0.02623879 -0.00315283 -3.21501165 atom 139 type 1 force = -0.02629057 0.00572032 -3.22224619 atom 140 type 1 force = 0.02622536 -0.00563815 -3.22184026 atom 141 type 1 force = 0.02359213 0.00573958 -3.23497106 atom 142 type 1 force = -0.02340374 -0.00561221 -3.23457385 atom 143 type 1 force = 0.03127088 -0.00316982 -3.21894814 atom 144 type 1 force = -0.03178698 0.00322187 -3.21909164 atom 145 type 1 force = -0.01005777 0.01394796 0.54516439 atom 146 type 1 force = 0.01042058 -0.01401610 0.54800330 atom 147 type 1 force = -0.01700974 -0.00710974 0.52857005 atom 148 type 1 force = 0.01714249 0.00662449 0.53049423 atom 149 type 1 force = 0.01047277 0.01364483 0.58107584 atom 150 type 1 force = -0.01036563 -0.01391633 0.58137794 atom 151 type 1 force = -0.01683424 0.00763477 0.56450463 atom 152 type 1 force = 0.01711981 -0.00791558 0.56584202 atom 153 type 1 force = 0.00116849 0.00454249 0.69279051 atom 154 type 1 force = -0.00128651 -0.00444219 0.69386883 atom 155 type 1 force = -0.00029493 -0.00315935 0.69545667 atom 156 type 1 force = -0.00015398 0.00295999 0.69561243 atom 157 type 1 force = -0.00004075 0.01547051 0.71778165 atom 158 type 1 force = 0.00077297 -0.01572439 0.71859096 atom 159 type 1 force = 0.00018754 0.01196878 0.69052152 atom 160 type 1 force = 0.00080253 -0.01212221 0.69048129 atom 161 type 1 force = -0.01404560 0.01903370 4.37394374 atom 162 type 1 force = 0.01415947 -0.01854922 4.37578018 atom 163 type 1 force = 0.01192874 0.02377943 4.37600411 atom 164 type 1 force = -0.01203572 -0.02391854 4.37437555 atom 165 type 1 force = -0.02119157 0.00339557 4.35788489 atom 166 type 1 force = 0.02087471 -0.00300580 4.36003330 atom 167 type 1 force = 0.00645292 0.00026232 4.42422535 atom 168 type 1 force = -0.00672343 -0.00021996 4.42539193 atom 169 type 1 force = -0.00125617 0.00003428 4.59835090 atom 170 type 1 force = 0.00050323 0.01284622 4.58728876 atom 171 type 1 force = -0.00298344 -0.01277951 4.58749407 atom 172 type 1 force = -0.00130623 0.00008674 4.58719725 atom 173 type 1 force = 0.00005868 0.03384498 4.57127337 atom 174 type 1 force = 0.00132364 -0.03340658 4.57060052 atom 175 type 1 force = 0.00093123 0.00035493 4.52921968 atom 176 type 1 force = 0.00058303 -0.00005792 4.61556313 atom 177 type 1 force = 0.00393200 -0.01443521 8.36628812 atom 178 type 1 force = -0.00466476 0.01335195 8.36992624 atom 179 type 1 force = -0.00454111 0.04321662 8.35046401 atom 180 type 1 force = -0.00846353 -0.01966251 8.34709942 atom 181 type 1 force = 0.00703100 0.01926100 8.35074193 atom 182 type 1 force = 0.00358873 -0.04243099 8.35423521 atom 183 type 1 force = -0.01942454 -0.00670411 8.33429078 atom 184 type 1 force = 0.01767044 0.00672311 8.33752117 atom 185 type 1 force = -0.05934557 0.07564614 8.32180158 atom 186 type 1 force = 0.06177036 -0.07467205 8.32409409 atom 187 type 1 force = 0.05748004 0.05716772 8.32215193 atom 188 type 1 force = -0.05592538 -0.05702050 8.31961680 atom 189 type 1 force = -0.07736167 -0.00669179 8.27434344 atom 190 type 1 force = 0.07978288 0.00632283 8.27844679 atom 191 type 1 force = -0.04388944 -0.01172785 8.41544212 atom 192 type 1 force = 0.04541443 0.00851889 8.41784363 atom 193 type 1 force = 0.14194805 0.03444304 12.17851598 atom 194 type 1 force = 0.16912968 -0.03205122 12.23267736 atom 195 type 1 force = -0.14674421 -0.03284503 12.18446549 atom 196 type 1 force = -0.17329341 0.03160300 12.23885394 atom 197 type 1 force = -0.29083331 0.08378762 12.05078703 atom 198 type 1 force = 0.29461132 -0.08071711 12.05533319 atom 199 type 1 force = 0.15409358 -0.03004879 12.25154800 atom 200 type 1 force = -0.15919960 0.03049087 12.25671553 atom 201 type 1 force = 0.19443558 0.02920896 12.32857721 atom 202 type 1 force = -0.19714913 -0.02878227 12.33002502 atom 203 type 1 force = -0.22047482 -0.06843341 12.23412174 atom 204 type 1 force = 0.22120388 0.06721533 12.24184502 atom 205 type 1 force = 0.32559771 0.07602560 12.12013158 atom 206 type 1 force = -0.32186621 -0.07503360 12.11368228 atom 207 type 1 force = 0.26354391 -0.06069658 12.31700435 atom 208 type 1 force = -0.25949339 0.06119803 12.31868884 atom 209 type 1 force = 0.00049457 0.03754552 15.57007823 atom 210 type 1 force = -0.00649436 -0.03721911 15.56978922 atom 211 type 1 force = -0.00858653 -0.04172996 15.62348087 atom 212 type 1 force = 0.00513699 0.04065795 15.62461643 atom 213 type 1 force = -0.03010152 0.24565186 15.14453016 atom 214 type 1 force = 0.04444087 -0.24327552 15.14282778 atom 215 type 1 force = 0.00722104 -0.12574997 15.56148814 atom 216 type 1 force = -0.00118727 0.11950911 15.57156904 atom 217 type 1 force = -0.18315105 0.12718562 16.48158669 atom 218 type 1 force = 0.18373158 -0.12176257 16.49355975 atom 219 type 1 force = -0.09833436 -0.09313296 16.59512457 atom 220 type 1 force = 0.09731994 0.08799820 16.60568983 atom 221 type 1 force = -0.22914288 -0.10744324 16.63907694 atom 222 type 1 force = 0.22462918 0.10603923 16.65163622 atom 223 type 1 force = -0.10537734 0.07922858 16.79917684 atom 224 type 1 force = 0.10638134 -0.07878342 16.80341868 atom 225 type 1 force = 0.02021092 0.01079495 17.92836709 atom 226 type 1 force = -0.00568623 0.00052828 19.11907467 atom 227 type 1 force = -0.01058447 -0.07063454 19.16262654 atom 228 type 1 force = 0.00149266 0.07040425 19.16404854 atom 229 type 1 force = -0.00220810 -0.00076683 19.22451641 atom 230 type 1 force = 0.00336649 -0.00254318 19.12487162 atom 231 type 1 force = 0.04953798 -0.37396195 18.94658661 atom 232 type 1 force = -0.03399625 0.36678305 18.96197687 atom 233 type 1 force = -0.48447071 -0.10400849 20.77796624 atom 234 type 1 force = 0.47240566 0.10765884 20.80229257 atom 235 type 1 force = -0.25192658 -0.02514155 21.01499842 atom 236 type 1 force = 0.24368515 0.01978828 21.03101364 atom 237 type 1 force = -0.21679743 0.27492208 21.05674770 atom 238 type 1 force = 0.21659974 -0.27003562 21.06466189 atom 239 type 1 force = -0.12634005 -0.17248865 21.17758227 atom 240 type 1 force = 0.12545400 0.16962291 21.18133567 atom 241 type 1 force = -2.72378340 0.21171156 22.80246864 atom 242 type 1 force = 2.73148103 -0.17608131 22.89247463 atom 243 type 1 force = 1.29269080 -0.09448310 24.48834415 atom 244 type 1 force = -1.30258010 0.09193000 24.49360479 atom 245 type 1 force = -1.20646611 0.00335856 24.44945653 atom 246 type 1 force = 1.18973814 0.00001912 24.44517117 atom 247 type 1 force = 1.31187977 0.13989185 24.50126043 atom 248 type 1 force = -1.31944698 -0.13525038 24.50364441 atom 249 type 1 force = -1.84519217 0.51224297 24.32883758 atom 250 type 1 force = 1.86219924 -0.50375187 24.33329108 atom 251 type 1 force = 1.37724341 -0.03919165 24.53535373 atom 252 type 1 force = -1.38110377 0.03803872 24.53583628 atom 253 type 1 force = -1.77047828 -0.60784030 24.34635252 atom 254 type 1 force = 1.77273785 0.58612807 24.36063013 atom 255 type 1 force = -1.66082294 0.00975593 24.50538942 atom 256 type 1 force = 1.66496775 -0.01618359 24.50901432 atom 257 type 1 force = -1.96073050 -1.53359006 24.66450783 atom 258 type 1 force = 1.99263863 1.49244356 24.79660683 atom 259 type 1 force = -1.24736074 0.21792280 26.46938585 atom 260 type 1 force = 1.25762004 -0.22345120 26.47021213 atom 261 type 1 force = 1.12808191 -0.08073182 26.49433168 atom 262 type 1 force = -1.14206728 0.07779363 26.49829873 atom 263 type 1 force = -1.21837182 -0.06265722 26.55815828 atom 264 type 1 force = 1.21322184 0.06226161 26.55764189 atom 265 type 1 force = 2.73835086 -2.29916344 26.87733671 atom 266 type 1 force = -2.65624425 2.36402781 26.86607217 atom 267 type 1 force = -1.04284459 -0.10232786 28.37792678 atom 268 type 1 force = 1.02833289 0.10645366 28.37761562 atom 269 type 1 force = 1.12465394 -0.07592460 28.41777217 atom 270 type 1 force = -1.13084953 0.07365603 28.41804370 atom 271 type 1 force = 1.29443324 0.26449028 28.47369099 atom 272 type 1 force = -1.28874353 -0.27550708 28.47505725 atom 273 type 3 force = -0.08756570 -0.02447045 71.68255058 The local contribution to forces atom 1 type 2 force = -0.00000848 0.46081098 7.33912505 atom 2 type 2 force = -0.00001346 -0.46082240 7.33857421 atom 3 type 2 force = 0.00006177 0.46083077 7.33870857 atom 4 type 2 force = -0.00003303 -0.46082498 7.33906280 atom 5 type 2 force = 0.00003222 0.46083031 7.33912830 atom 6 type 2 force = -0.00000814 -0.46085055 7.33861476 atom 7 type 2 force = 0.00005565 0.46081494 7.33870170 atom 8 type 2 force = -0.00008255 -0.46080851 7.33908477 atom 9 type 2 force = -0.00033073 0.46082515 7.33874529 atom 10 type 2 force = -0.00023965 -0.46080010 7.33870732 atom 11 type 2 force = 0.00028129 -0.46083107 7.33864374 atom 12 type 2 force = 0.00028350 0.46080001 7.33879060 atom 13 type 2 force = 0.00000294 0.46077988 7.33914659 atom 14 type 2 force = 0.00002619 -0.46079215 7.33875510 atom 15 type 2 force = 0.00002585 0.46081840 7.33868787 atom 16 type 2 force = -0.00004746 -0.46080336 7.33919123 atom 17 type 2 force = 0.00024588 -0.46080940 7.33872491 atom 18 type 2 force = 0.00033226 0.46082888 7.33873745 atom 19 type 2 force = -0.00028115 -0.46083756 7.33867660 atom 20 type 2 force = -0.00029009 0.46080174 7.33879662 atom 21 type 2 force = 0.00002271 0.46078955 7.33914387 atom 22 type 2 force = -0.00004941 -0.46079237 7.33879231 atom 23 type 2 force = 0.00010085 0.46078478 7.33866432 atom 24 type 2 force = -0.00007703 -0.46076872 7.33921895 atom 25 type 2 force = 0.00025640 -0.46077604 7.33884110 atom 26 type 2 force = 0.00031703 0.46080708 7.33873041 atom 27 type 2 force = -0.00034351 0.46077932 7.33880627 atom 28 type 2 force = -0.00023052 -0.46080495 7.33880949 atom 29 type 2 force = 0.00022620 -0.46078399 7.33882084 atom 30 type 2 force = 0.00034770 0.46076284 7.33877834 atom 31 type 2 force = -0.00025198 -0.46076050 7.33889272 atom 32 type 2 force = -0.00031091 0.46079561 7.33874259 atom 33 type 1 force = 0.00166149 0.00027918 25.54101478 atom 34 type 1 force = 0.00018111 -0.00000897 25.54373170 atom 35 type 1 force = 0.00164569 -0.00031719 25.54113264 atom 36 type 1 force = 0.00017618 -0.00016007 25.54375368 atom 37 type 1 force = -0.00174614 -0.00009224 25.54107253 atom 38 type 1 force = -0.00020395 0.00019251 25.54112171 atom 39 type 1 force = -0.00162236 0.00000067 25.54115386 atom 40 type 1 force = -0.00015338 -0.00015605 25.54133052 atom 41 type 1 force = 0.00170067 0.00005992 25.54106389 atom 42 type 1 force = 0.00010488 -0.00002299 25.54374760 atom 43 type 1 force = 0.00181926 -0.00003098 25.54075079 atom 44 type 1 force = 0.00011198 0.00017682 25.54358530 atom 45 type 1 force = -0.00171058 -0.00031051 25.54104952 atom 46 type 1 force = -0.00016752 -0.00022327 25.54113202 atom 47 type 1 force = -0.00193148 0.00039329 25.54077567 atom 48 type 1 force = -0.00022063 0.00018858 25.54070365 atom 49 type 1 force = 0.00299894 0.00067675 22.43789157 atom 50 type 1 force = -0.00273235 -0.00014361 22.43797514 atom 51 type 1 force = 0.00287102 -0.00044133 22.43766653 atom 52 type 1 force = -0.00266531 0.00016645 22.43767000 atom 53 type 1 force = -0.00065990 -0.00025706 22.43529154 atom 54 type 1 force = 0.00073739 0.00139071 22.43527025 atom 55 type 1 force = -0.00053500 0.00069896 22.43518137 atom 56 type 1 force = 0.00061447 -0.00097205 22.43516798 atom 57 type 1 force = 0.00294693 -0.00008317 22.43795196 atom 58 type 1 force = -0.00278922 -0.00090440 22.43788699 atom 59 type 1 force = 0.00309080 -0.00041238 22.43788272 atom 60 type 1 force = -0.00287389 0.00058280 22.43789249 atom 61 type 1 force = -0.00065750 -0.00163283 22.43525366 atom 62 type 1 force = 0.00074608 0.00000433 22.43527687 atom 63 type 1 force = -0.00076133 0.00093434 22.43472086 atom 64 type 1 force = 0.00084538 -0.00070700 22.43471382 atom 65 type 1 force = -0.01329894 0.00042135 18.66119727 atom 66 type 1 force = 0.01321321 -0.00019118 18.66116587 atom 67 type 1 force = -0.01341962 0.00003623 18.66155078 atom 68 type 1 force = 0.01335792 0.00022374 18.66134931 atom 69 type 1 force = -0.01294239 -0.00022986 18.66047791 atom 70 type 1 force = 0.01284765 0.00045382 18.66040829 atom 71 type 1 force = 0.01324810 -0.00002930 18.66036407 atom 72 type 1 force = -0.01334801 0.00029210 18.66026132 atom 73 type 1 force = 0.00874388 0.00015190 18.65732426 atom 74 type 1 force = -0.00903372 0.00005966 18.65730723 atom 75 type 1 force = 0.00779730 0.00044629 18.65666406 atom 76 type 1 force = -0.00805874 -0.00020211 18.65642766 atom 77 type 1 force = 0.00874889 0.00002469 18.65496920 atom 78 type 1 force = -0.00907838 0.00021062 18.65489210 atom 79 type 1 force = -0.00855978 0.00040112 18.65438828 atom 80 type 1 force = 0.00822172 -0.00014951 18.65424720 atom 81 type 1 force = -0.00012723 0.00013150 14.80829137 atom 82 type 1 force = 0.00036264 -0.00052790 14.80832395 atom 83 type 1 force = 0.00052389 -0.00046787 14.80935465 atom 84 type 1 force = -0.00028829 0.00046737 14.80917609 atom 85 type 1 force = -0.00053750 -0.00228501 14.80452184 atom 86 type 1 force = 0.00048230 0.00181880 14.80435253 atom 87 type 1 force = -0.00055163 -0.00061812 14.80257234 atom 88 type 1 force = 0.00052344 0.00071587 14.80217030 atom 89 type 1 force = -0.00429940 -0.00131168 14.77709688 atom 90 type 1 force = 0.00438144 0.00085139 14.77700098 atom 91 type 1 force = -0.00483243 0.00002853 14.77838825 atom 92 type 1 force = -0.00451513 0.00057928 14.77676838 atom 93 type 1 force = 0.00495364 0.00000541 14.77812113 atom 94 type 1 force = 0.00463982 -0.00100851 14.77676106 atom 95 type 1 force = 0.00510131 -0.00031608 14.77711660 atom 96 type 1 force = -0.00501117 0.00029010 14.77690880 atom 97 type 1 force = 0.00001380 0.00006044 10.96518189 atom 98 type 1 force = 0.00009412 -0.00169671 10.96546944 atom 99 type 1 force = -0.00001003 0.00179468 10.96502328 atom 100 type 1 force = -0.00001271 0.00010489 10.96787993 atom 101 type 1 force = -0.00008431 0.00003001 10.95764563 atom 102 type 1 force = -0.00000375 0.00012038 10.95553619 atom 103 type 1 force = -0.00054459 -0.00009772 10.95129071 atom 104 type 1 force = 0.00049250 0.00015381 10.95051391 atom 105 type 1 force = -0.00087931 0.00018900 10.91158872 atom 106 type 1 force = 0.00103537 -0.00012520 10.91144055 atom 107 type 1 force = -0.00235512 -0.00144948 10.91097375 atom 108 type 1 force = 0.00252641 0.00155301 10.91029269 atom 109 type 1 force = 0.00287746 -0.00074596 10.90991103 atom 110 type 1 force = -0.00327109 0.00062962 10.91184589 atom 111 type 1 force = 0.00334246 -0.00041056 10.91181948 atom 112 type 1 force = -0.00281298 0.00080886 10.90948261 atom 113 type 1 force = -0.00126611 0.00241407 7.08447145 atom 114 type 1 force = 0.00104580 -0.00308499 7.08443215 atom 115 type 1 force = 0.00724448 -0.00188627 7.07756452 atom 116 type 1 force = -0.00728241 0.00148984 7.07727809 atom 117 type 1 force = -0.00254503 -0.00378774 7.07955810 atom 118 type 1 force = -0.00291186 0.00321812 7.08265325 atom 119 type 1 force = 0.00283600 -0.00305088 7.08289167 atom 120 type 1 force = 0.00246505 0.00424301 7.07898574 atom 121 type 1 force = 0.00812089 -0.00199621 7.07880253 atom 122 type 1 force = 0.00199701 0.00185326 7.07725068 atom 123 type 1 force = -0.00781038 -0.00525100 7.07856388 atom 124 type 1 force = 0.00869743 -0.00181794 7.08436708 atom 125 type 1 force = -0.00881136 0.00195169 7.08399457 atom 126 type 1 force = -0.00824478 0.00213449 7.07813643 atom 127 type 1 force = -0.00216966 -0.00163485 7.07649688 atom 128 type 1 force = 0.00778844 0.00546406 7.07823879 atom 129 type 1 force = 0.03535623 -0.00240614 3.22470458 atom 130 type 1 force = -0.03471005 0.00217779 3.22361439 atom 131 type 1 force = -0.04058746 -0.00283900 3.22951655 atom 132 type 1 force = 0.04124756 0.00286064 3.22985608 atom 133 type 1 force = -0.03943353 -0.00508989 3.22544634 atom 134 type 1 force = 0.03926555 0.00489801 3.22456229 atom 135 type 1 force = -0.02751239 -0.00309411 3.21625303 atom 136 type 1 force = 0.03701738 -0.00537993 3.23778790 atom 137 type 1 force = -0.03717673 0.00532953 3.23811367 atom 138 type 1 force = 0.02799138 0.00297915 3.21458179 atom 139 type 1 force = 0.02924814 -0.00558275 3.22309679 atom 140 type 1 force = -0.02915209 0.00549255 3.22268261 atom 141 type 1 force = -0.02652539 -0.00574268 3.23562664 atom 142 type 1 force = 0.02636833 0.00559721 3.23523968 atom 143 type 1 force = -0.03337948 0.00327994 3.21861262 atom 144 type 1 force = 0.03394679 -0.00335449 3.21872495 atom 145 type 1 force = 0.01108822 -0.01453215 -0.54312775 atom 146 type 1 force = -0.01150755 0.01464432 -0.54602353 atom 147 type 1 force = 0.01779431 0.00683686 -0.52694307 atom 148 type 1 force = -0.01796592 -0.00630403 -0.52889098 atom 149 type 1 force = -0.01157619 -0.01422071 -0.58071097 atom 150 type 1 force = 0.01146420 0.01452960 -0.58104135 atom 151 type 1 force = 0.01766868 -0.00744961 -0.56458991 atom 152 type 1 force = -0.01798503 0.00779462 -0.56592433 atom 153 type 1 force = -0.00146403 -0.00440944 -0.69122670 atom 154 type 1 force = 0.00144951 0.00431845 -0.69232633 atom 155 type 1 force = 0.00010509 0.00282752 -0.69430491 atom 156 type 1 force = 0.00024763 -0.00260734 -0.69446827 atom 157 type 1 force = 0.00061494 -0.01571097 -0.71737819 atom 158 type 1 force = -0.00135079 0.01600173 -0.71823108 atom 159 type 1 force = -0.00072972 -0.01168409 -0.69055166 atom 160 type 1 force = -0.00026739 0.01188032 -0.69050571 atom 161 type 1 force = 0.01313730 -0.01736263 -4.37012774 atom 162 type 1 force = -0.01319291 0.01686607 -4.37188606 atom 163 type 1 force = -0.01062560 -0.02434857 -4.37233963 atom 164 type 1 force = 0.01074423 0.02449752 -4.37075771 atom 165 type 1 force = 0.01939221 -0.00453449 -4.35429861 atom 166 type 1 force = -0.01901952 0.00407596 -4.35639469 atom 167 type 1 force = -0.00934549 -0.00122539 -4.42167503 atom 168 type 1 force = 0.00968629 0.00106198 -4.42276244 atom 169 type 1 force = 0.00136206 -0.00006438 -4.60302878 atom 170 type 1 force = -0.00064728 -0.01257718 -4.59097789 atom 171 type 1 force = 0.00327571 0.01252518 -4.59117954 atom 172 type 1 force = 0.00136579 -0.00009807 -4.59152914 atom 173 type 1 force = -0.00002422 -0.03339192 -4.57481250 atom 174 type 1 force = -0.00131786 0.03292428 -4.57409419 atom 175 type 1 force = -0.00090416 -0.00037943 -4.53264514 atom 176 type 1 force = -0.00057076 0.00000250 -4.61833018 atom 177 type 1 force = 0.00385335 0.01651616 -8.36686708 atom 178 type 1 force = -0.00329739 -0.01528523 -8.37058209 atom 179 type 1 force = 0.01203786 -0.04500927 -8.35226365 atom 180 type 1 force = 0.01598820 0.01803128 -8.34877007 atom 181 type 1 force = -0.01467733 -0.01758607 -8.35240904 atom 182 type 1 force = -0.01122291 0.04420703 -8.35607196 atom 183 type 1 force = 0.02734695 0.00770008 -8.33653567 atom 184 type 1 force = -0.02572430 -0.00766557 -8.33974467 atom 185 type 1 force = 0.05257077 -0.07803282 -8.32293720 atom 186 type 1 force = -0.05503004 0.07707716 -8.32529903 atom 187 type 1 force = -0.05068540 -0.05554906 -8.32356005 atom 188 type 1 force = 0.04915954 0.05535201 -8.32109491 atom 189 type 1 force = 0.07109406 0.00866709 -8.27765020 atom 190 type 1 force = -0.07352683 -0.00815350 -8.28177641 atom 191 type 1 force = 0.03876387 0.01415239 -8.41763476 atom 192 type 1 force = -0.04029459 -0.01059942 -8.42003998 atom 193 type 1 force = -0.15529709 -0.03352980 -12.18150128 atom 194 type 1 force = -0.18131969 0.03118712 -12.23487600 atom 195 type 1 force = 0.16029732 0.03194504 -12.18747301 atom 196 type 1 force = 0.18571436 -0.03089268 -12.24113246 atom 197 type 1 force = 0.30729599 -0.08193553 -12.05258926 atom 198 type 1 force = -0.31100346 0.07882202 -12.05696657 atom 199 type 1 force = -0.16875488 0.02953399 -12.25437274 atom 200 type 1 force = 0.17402144 -0.03002430 -12.25957498 atom 201 type 1 force = -0.20928514 -0.02845996 -12.33203685 atom 202 type 1 force = 0.21210374 0.02797802 -12.33338701 atom 203 type 1 force = 0.23493740 0.06858904 -12.23401265 atom 204 type 1 force = -0.23555959 -0.06760536 -12.24168329 atom 205 type 1 force = -0.34081785 -0.07425890 -12.12589090 atom 206 type 1 force = 0.33698906 0.07325870 -12.11944857 atom 207 type 1 force = -0.27913990 0.06066246 -12.32117075 atom 208 type 1 force = 0.27505155 -0.06140355 -12.32289782 atom 209 type 1 force = -0.00156962 -0.03687523 -15.56056451 atom 210 type 1 force = 0.00741555 0.03643018 -15.56029866 atom 211 type 1 force = 0.00806626 0.04159199 -15.61376224 atom 212 type 1 force = -0.00476364 -0.04050691 -15.61488417 atom 213 type 1 force = 0.03200825 -0.24916352 -15.13252023 atom 214 type 1 force = -0.04628519 0.24674837 -15.13154168 atom 215 type 1 force = -0.00426076 0.12001528 -15.55541616 atom 216 type 1 force = -0.00179681 -0.11329339 -15.56558585 atom 217 type 1 force = 0.18186654 -0.12933403 -16.48620980 atom 218 type 1 force = -0.18273603 0.12380597 -16.49816836 atom 219 type 1 force = 0.09837994 0.09414069 -16.59620044 atom 220 type 1 force = -0.09760112 -0.08869762 -16.60682959 atom 221 type 1 force = 0.22737308 0.10680942 -16.64705774 atom 222 type 1 force = -0.22296627 -0.10548808 -16.65942720 atom 223 type 1 force = 0.10538448 -0.07868865 -16.80548832 atom 224 type 1 force = -0.10642107 0.07827667 -16.80973675 atom 225 type 1 force = -0.02057150 -0.01048057 -17.94568781 atom 226 type 1 force = 0.00560138 -0.00045358 -19.11857411 atom 227 type 1 force = 0.01019839 0.07018669 -19.16063169 atom 228 type 1 force = -0.00075375 -0.06984129 -19.16216221 atom 229 type 1 force = 0.00216739 0.00082094 -19.22427169 atom 230 type 1 force = -0.00337191 0.00249153 -19.13402249 atom 231 type 1 force = -0.05262406 0.36768507 -18.96545008 atom 232 type 1 force = 0.03688026 -0.36106463 -18.98113700 atom 233 type 1 force = 0.48007767 0.10754325 -20.79865025 atom 234 type 1 force = -0.46796804 -0.11105830 -20.82294793 atom 235 type 1 force = 0.25059488 0.01772943 -21.03088879 atom 236 type 1 force = -0.24216843 -0.01269923 -21.04700253 atom 237 type 1 force = 0.20836436 -0.27394006 -21.07615506 atom 238 type 1 force = -0.20819084 0.26911480 -21.08409277 atom 239 type 1 force = 0.12563322 0.17673340 -21.19341969 atom 240 type 1 force = -0.12469924 -0.17394088 -21.19713641 atom 241 type 1 force = 2.75084901 -0.22174743 -22.82379274 atom 242 type 1 force = -2.75901112 0.18641896 -22.91238620 atom 243 type 1 force = -1.31660967 0.09046440 -24.49530879 atom 244 type 1 force = 1.32642428 -0.08800023 -24.50035231 atom 245 type 1 force = 1.23315649 -0.00577754 -24.45493951 atom 246 type 1 force = -1.21650963 0.00227273 -24.45056338 atom 247 type 1 force = -1.33777465 -0.14110475 -24.50812099 atom 248 type 1 force = 1.34526217 0.13646839 -24.51044489 atom 249 type 1 force = 1.87819949 -0.47466534 -24.33340068 atom 250 type 1 force = -1.89531424 0.46636916 -24.33758667 atom 251 type 1 force = -1.40052317 0.04168726 -24.54059735 atom 252 type 1 force = 1.40437271 -0.04056280 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force = 0.00000000 0.00000000 0.00000000 atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 atom 15 type 2 force = 0.00000000 0.00000000 0.00000000 atom 16 type 2 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000543 -0.00000389 -0.01328128 atom 34 type 1 force = 0.00000076 -0.00000098 -0.01330620 atom 35 type 1 force = 0.00000939 -0.00000355 -0.01328368 atom 36 type 1 force = 0.00000174 -0.00000385 -0.01331511 atom 37 type 1 force = -0.00000863 0.00000132 -0.01328190 atom 38 type 1 force = -0.00000321 0.00000082 -0.01331443 atom 39 type 1 force = -0.00000752 -0.00000631 -0.01328319 atom 40 type 1 force = -0.00000240 -0.00000454 -0.01331856 atom 41 type 1 force = 0.00000663 0.00000093 -0.01328174 atom 42 type 1 force = 0.00000047 0.00000145 -0.01330768 atom 43 type 1 force = 0.00001043 0.00000557 -0.01328644 atom 44 type 1 force = 0.00000130 0.00000599 -0.01330954 atom 45 type 1 force = -0.00000876 0.00000177 -0.01328095 atom 46 type 1 force = -0.00000211 0.00000082 -0.01331452 atom 47 type 1 force = -0.00001318 0.00000340 -0.01328527 atom 48 type 1 force = -0.00000235 0.00000528 -0.01331635 atom 49 type 1 force = -0.00001336 0.00001233 -0.00052278 atom 50 type 1 force = 0.00001439 0.00000209 -0.00052220 atom 51 type 1 force = -0.00001318 -0.00000579 -0.00052853 atom 52 type 1 force = 0.00001372 -0.00000087 -0.00052981 atom 53 type 1 force = -0.00001866 -0.00000631 -0.00055176 atom 54 type 1 force = 0.00001978 0.00002419 -0.00055068 atom 55 type 1 force = -0.00001879 0.00001270 -0.00056626 atom 56 type 1 force = 0.00001955 -0.00002022 -0.00056606 atom 57 type 1 force = -0.00001290 -0.00000797 -0.00052166 atom 58 type 1 force = 0.00001435 -0.00001809 -0.00052321 atom 59 type 1 force = -0.00001409 -0.00000626 -0.00052536 atom 60 type 1 force = 0.00001422 0.00000666 -0.00052600 atom 61 type 1 force = -0.00001930 -0.00002988 -0.00055080 atom 62 type 1 force = 0.00001975 -0.00000033 -0.00055140 atom 63 type 1 force = -0.00001824 0.00001467 -0.00056811 atom 64 type 1 force = 0.00001861 -0.00001427 -0.00056860 atom 65 type 1 force = -0.00013424 0.00001188 0.00042021 atom 66 type 1 force = 0.00013293 -0.00000642 0.00042036 atom 67 type 1 force = -0.00013450 -0.00000130 0.00041487 atom 68 type 1 force = 0.00013411 0.00000306 0.00041418 atom 69 type 1 force = -0.00011615 -0.00000580 0.00042178 atom 70 type 1 force = 0.00011385 0.00001012 0.00042161 atom 71 type 1 force = 0.00011898 -0.00000097 0.00041455 atom 72 type 1 force = -0.00011993 0.00000255 0.00041449 atom 73 type 1 force = 0.00012742 0.00001261 0.00040331 atom 74 type 1 force = -0.00013021 -0.00000901 0.00040536 atom 75 type 1 force = 0.00011863 0.00000394 0.00039848 atom 76 type 1 force = -0.00012240 -0.00000510 0.00040035 atom 77 type 1 force = 0.00011581 -0.00000837 0.00038855 atom 78 type 1 force = -0.00011903 0.00001400 0.00038995 atom 79 type 1 force = -0.00011623 0.00000522 0.00038875 atom 80 type 1 force = 0.00011302 -0.00000438 0.00038647 atom 81 type 1 force = -0.00001015 0.00001090 0.00012653 atom 82 type 1 force = 0.00001683 -0.00001352 0.00012695 atom 83 type 1 force = 0.00001742 0.00000160 0.00012444 atom 84 type 1 force = -0.00001013 -0.00000029 0.00012464 atom 85 type 1 force = -0.00001900 -0.00002420 0.00012434 atom 86 type 1 force = 0.00002238 0.00002143 0.00012156 atom 87 type 1 force = -0.00001262 -0.00001317 0.00010925 atom 88 type 1 force = 0.00001674 0.00001407 0.00010750 atom 89 type 1 force = -0.00002296 -0.00001842 0.00005064 atom 90 type 1 force = 0.00002772 0.00001473 0.00004946 atom 91 type 1 force = -0.00001985 0.00000490 0.00005142 atom 92 type 1 force = -0.00003755 0.00001395 0.00004993 atom 93 type 1 force = 0.00002468 -0.00000540 0.00005130 atom 94 type 1 force = 0.00004305 -0.00001511 0.00005017 atom 95 type 1 force = 0.00003779 0.00000073 0.00004940 atom 96 type 1 force = -0.00003232 -0.00000076 0.00004818 atom 97 type 1 force = 0.00000191 0.00000447 0.00019705 atom 98 type 1 force = 0.00000144 -0.00000025 0.00019183 atom 99 type 1 force = 0.00000159 0.00000434 0.00019228 atom 100 type 1 force = 0.00000195 0.00000150 0.00018629 atom 101 type 1 force = 0.00000208 0.00000708 0.00010928 atom 102 type 1 force = 0.00000128 0.00000201 0.00011390 atom 103 type 1 force = -0.00000298 0.00000625 0.00009733 atom 104 type 1 force = 0.00000638 -0.00000404 0.00009619 atom 105 type 1 force = 0.00004123 0.00000500 -0.00006659 atom 106 type 1 force = -0.00003382 0.00000517 -0.00006963 atom 107 type 1 force = 0.00003501 -0.00000821 -0.00006739 atom 108 type 1 force = -0.00003076 0.00001125 -0.00006785 atom 109 type 1 force = -0.00002692 -0.00000613 -0.00006949 atom 110 type 1 force = 0.00002970 0.00000167 -0.00007359 atom 111 type 1 force = -0.00002555 0.00000098 -0.00007417 atom 112 type 1 force = 0.00003105 0.00001078 -0.00006829 atom 113 type 1 force = 0.00018970 0.00003046 0.00010746 atom 114 type 1 force = -0.00019249 -0.00003291 0.00010678 atom 115 type 1 force = 0.00031757 -0.00001556 0.00005575 atom 116 type 1 force = -0.00031324 0.00001734 0.00005389 atom 117 type 1 force = 0.00018241 -0.00002205 0.00006712 atom 118 type 1 force = 0.00020421 0.00003347 0.00007374 atom 119 type 1 force = -0.00020541 -0.00002780 0.00007335 atom 120 type 1 force = -0.00018357 0.00002819 0.00006485 atom 121 type 1 force = 0.00031087 0.00002325 0.00002883 atom 122 type 1 force = -0.00018315 0.00004056 0.00004934 atom 123 type 1 force = -0.00030754 -0.00000224 0.00003007 atom 124 type 1 force = 0.00030985 -0.00001516 0.00003857 atom 125 type 1 force = -0.00030505 0.00001883 0.00003786 atom 126 type 1 force = -0.00030929 -0.00001780 0.00002891 atom 127 type 1 force = 0.00018080 -0.00003427 0.00005138 atom 128 type 1 force = 0.00030937 0.00000629 0.00002939 atom 129 type 1 force = 0.00035449 0.00004486 -0.00006230 atom 130 type 1 force = -0.00034595 -0.00004436 -0.00005701 atom 131 type 1 force = -0.00039330 -0.00000815 -0.00003017 atom 132 type 1 force = 0.00040286 0.00000824 -0.00003154 atom 133 type 1 force = -0.00052810 0.00002758 0.00002470 atom 134 type 1 force = 0.00053505 -0.00002445 0.00002893 atom 135 type 1 force = -0.00018461 0.00002974 -0.00011228 atom 136 type 1 force = 0.00054135 0.00000011 0.00001854 atom 137 type 1 force = -0.00053500 0.00000165 0.00001588 atom 138 type 1 force = 0.00018994 -0.00002945 -0.00011790 atom 139 type 1 force = 0.00032583 0.00002379 0.00004207 atom 140 type 1 force = -0.00031789 -0.00002255 0.00004316 atom 141 type 1 force = -0.00032150 0.00000084 0.00002193 atom 142 type 1 force = 0.00032780 -0.00000172 0.00002490 atom 143 type 1 force = -0.00023159 0.00001866 -0.00010255 atom 144 type 1 force = 0.00024024 -0.00001856 -0.00010779 atom 145 type 1 force = 0.00016448 -0.00006409 0.00030088 atom 146 type 1 force = -0.00017097 0.00006785 0.00029618 atom 147 type 1 force = 0.00012919 -0.00003552 0.00024912 atom 148 type 1 force = -0.00013421 0.00004258 0.00024661 atom 149 type 1 force = -0.00016634 -0.00006353 0.00011713 atom 150 type 1 force = 0.00016983 0.00007014 0.00011502 atom 151 type 1 force = 0.00013077 0.00002598 0.00006083 atom 152 type 1 force = -0.00013415 -0.00001596 0.00006064 atom 153 type 1 force = -0.00004147 0.00002235 0.00020238 atom 154 type 1 force = 0.00002338 -0.00001725 0.00019782 atom 155 type 1 force = -0.00002263 -0.00004135 0.00013036 atom 156 type 1 force = 0.00000961 0.00004693 0.00012864 atom 157 type 1 force = 0.00009133 -0.00002022 0.00000522 atom 158 type 1 force = -0.00008886 0.00002731 -0.00000147 atom 159 type 1 force = -0.00008370 0.00003848 -0.00005436 atom 160 type 1 force = 0.00008455 -0.00002949 -0.00005460 atom 161 type 1 force = -0.00010139 0.00026747 0.00052669 atom 162 type 1 force = 0.00010820 -0.00026884 0.00053584 atom 163 type 1 force = 0.00014854 -0.00008875 0.00050155 atom 164 type 1 force = -0.00014597 0.00009349 0.00049514 atom 165 type 1 force = -0.00020168 -0.00017712 0.00048341 atom 166 type 1 force = 0.00020693 0.00017098 0.00048976 atom 167 type 1 force = -0.00032794 -0.00015553 0.00033308 atom 168 type 1 force = 0.00033671 0.00013684 0.00034380 atom 169 type 1 force = 0.00001051 -0.00000324 -0.00059648 atom 170 type 1 force = -0.00002088 0.00005338 -0.00046620 atom 171 type 1 force = 0.00003918 -0.00004691 -0.00046636 atom 172 type 1 force = 0.00000671 0.00000058 -0.00052821 atom 173 type 1 force = 0.00000472 0.00007125 -0.00040274 atom 174 type 1 force = 0.00000474 -0.00007327 -0.00039673 atom 175 type 1 force = 0.00000427 -0.00000133 -0.00037258 atom 176 type 1 force = 0.00000245 -0.00000852 -0.00029202 atom 177 type 1 force = 0.00111260 0.00024121 0.00003451 atom 178 type 1 force = -0.00113445 -0.00022375 0.00002852 atom 179 type 1 force = 0.00107667 -0.00017769 -0.00011747 atom 180 type 1 force = 0.00107339 -0.00019318 -0.00010284 atom 181 type 1 force = -0.00108994 0.00020080 -0.00010206 atom 182 type 1 force = -0.00109356 0.00018069 -0.00012161 atom 183 type 1 force = 0.00112118 0.00010876 -0.00017285 atom 184 type 1 force = -0.00113472 -0.00010061 -0.00017068 atom 185 type 1 force = -0.00097556 -0.00024925 -0.00003747 atom 186 type 1 force = 0.00097383 0.00025355 -0.00004810 atom 187 type 1 force = 0.00097971 0.00019031 -0.00007643 atom 188 type 1 force = -0.00097406 -0.00019645 -0.00008808 atom 189 type 1 force = -0.00091607 0.00021490 -0.00033633 atom 190 type 1 force = 0.00091671 -0.00019643 -0.00034019 atom 191 type 1 force = -0.00077117 0.00027220 -0.00021787 atom 192 type 1 force = 0.00077001 -0.00023375 -0.00022197 atom 193 type 1 force = -0.00184139 0.00016388 -0.00034941 atom 194 type 1 force = -0.00169864 -0.00013377 -0.00026010 atom 195 type 1 force = 0.00187635 -0.00015677 -0.00035654 atom 196 type 1 force = 0.00173606 0.00011199 -0.00027509 atom 197 type 1 force = 0.00210705 0.00029263 -0.00028464 atom 198 type 1 force = -0.00209025 -0.00029820 -0.00026809 atom 199 type 1 force = -0.00194619 -0.00008465 -0.00043345 atom 200 type 1 force = 0.00197280 0.00007793 -0.00043795 atom 201 type 1 force = -0.00196790 0.00012223 -0.00053147 atom 202 type 1 force = 0.00198856 -0.00012830 -0.00052141 atom 203 type 1 force = 0.00181869 0.00002971 -0.00008322 atom 204 type 1 force = -0.00179843 -0.00006933 -0.00007396 atom 205 type 1 force = -0.00207148 0.00026936 -0.00081990 atom 206 type 1 force = 0.00205727 -0.00026716 -0.00081736 atom 207 type 1 force = -0.00206934 0.00000963 -0.00058869 atom 208 type 1 force = 0.00206276 -0.00005084 -0.00059136 atom 209 type 1 force = -0.00006859 0.00009487 0.00123170 atom 210 type 1 force = 0.00004591 -0.00010933 0.00122887 atom 211 type 1 force = 0.00001408 -0.00002692 0.00126804 atom 212 type 1 force = -0.00003207 0.00002681 0.00127207 atom 213 type 1 force = 0.00020013 -0.00041996 0.00165483 atom 214 type 1 force = -0.00019729 0.00041592 0.00156255 atom 215 type 1 force = 0.00033522 -0.00066901 0.00081779 atom 216 type 1 force = -0.00034168 0.00070903 0.00079748 atom 217 type 1 force = -0.00017357 -0.00021630 -0.00060783 atom 218 type 1 force = 0.00013428 0.00020642 -0.00060290 atom 219 type 1 force = -0.00002561 0.00009924 -0.00015269 atom 220 type 1 force = -0.00001058 -0.00006469 -0.00015350 atom 221 type 1 force = -0.00030636 -0.00010879 -0.00090908 atom 222 type 1 force = 0.00029496 0.00009977 -0.00088900 atom 223 type 1 force = -0.00008154 0.00008980 -0.00070043 atom 224 type 1 force = 0.00007107 -0.00008958 -0.00070331 atom 225 type 1 force = -0.00004812 0.00003789 -0.00203458 atom 226 type 1 force = -0.00001381 0.00000651 0.00010179 atom 227 type 1 force = -0.00004657 -0.00006513 0.00029502 atom 228 type 1 force = 0.00008359 0.00007692 0.00028324 atom 229 type 1 force = -0.00000595 0.00000545 0.00007062 atom 230 type 1 force = -0.00000484 -0.00001104 -0.00113342 atom 231 type 1 force = -0.00037910 -0.00077182 -0.00234741 atom 232 type 1 force = 0.00033909 0.00066868 -0.00238477 atom 233 type 1 force = -0.00057663 0.00055783 -0.00267051 atom 234 type 1 force = 0.00060218 -0.00053717 -0.00267332 atom 235 type 1 force = -0.00023684 -0.00106906 -0.00203393 atom 236 type 1 force = 0.00025120 0.00102318 -0.00203173 atom 237 type 1 force = -0.00112409 0.00009187 -0.00245627 atom 238 type 1 force = 0.00112690 -0.00008208 -0.00245381 atom 239 type 1 force = -0.00010616 0.00064605 -0.00196788 atom 240 type 1 force = 0.00010374 -0.00066253 -0.00195911 atom 241 type 1 force = 0.00383897 -0.00191465 -0.00276112 atom 242 type 1 force = -0.00390886 0.00196041 -0.00259753 atom 243 type 1 force = -0.00349944 -0.00021576 -0.00086748 atom 244 type 1 force = 0.00348962 0.00020520 -0.00083929 atom 245 type 1 force = 0.00384628 -0.00002139 -0.00069905 atom 246 type 1 force = -0.00385345 0.00000554 -0.00068857 atom 247 type 1 force = -0.00375520 0.00014843 -0.00088306 atom 248 type 1 force = 0.00374342 -0.00014377 -0.00087286 atom 249 type 1 force = 0.00446193 0.00513920 -0.00056731 atom 250 type 1 force = -0.00447857 -0.00512159 -0.00053927 atom 251 type 1 force = -0.00341309 0.00003235 -0.00065518 atom 252 type 1 force = 0.00340943 -0.00003444 -0.00065845 atom 253 type 1 force = 0.00399328 0.00087656 0.00118096 atom 254 type 1 force = -0.00399909 -0.00077017 0.00117091 atom 255 type 1 force = 0.00453764 -0.00110184 0.00134791 atom 256 type 1 force = -0.00453017 0.00111166 0.00132226 atom 257 type 1 force = -0.00031254 -0.00180602 -0.00068619 atom 258 type 1 force = 0.00039705 0.00174237 -0.00070358 atom 259 type 1 force = 0.00218553 0.00120547 -0.00155812 atom 260 type 1 force = -0.00217354 -0.00117086 -0.00151483 atom 261 type 1 force = -0.00362446 -0.00016990 0.00085053 atom 262 type 1 force = 0.00360616 0.00019130 0.00085364 atom 263 type 1 force = 0.00373015 -0.00015119 0.00066741 atom 264 type 1 force = -0.00372889 0.00016998 0.00066838 atom 265 type 1 force = 0.00176283 0.00251830 0.00682688 atom 266 type 1 force = -0.00171526 -0.00257912 0.00669543 atom 267 type 1 force = -0.00207792 0.00000442 0.01019293 atom 268 type 1 force = 0.00210472 -0.00000526 0.01021839 atom 269 type 1 force = 0.00219033 -0.00003361 0.01000580 atom 270 type 1 force = -0.00219617 0.00003684 0.01001540 atom 271 type 1 force = 0.00327001 0.00022177 0.01132560 atom 272 type 1 force = -0.00327070 -0.00021407 0.01129040 atom 273 type 3 force = -0.00074712 -0.00055474 -0.00570028 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 atom 12 type 2 force = 0.00000000 0.00000000 0.00000000 atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 atom 15 type 2 force = 0.00000000 0.00000000 0.00000000 atom 16 type 2 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 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 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = -0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 6 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 7 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 8 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 9 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 10 type 2 force = -0.00000000 0.00000000 0.00000000 atom 11 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 12 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 atom 14 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 15 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 16 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 18 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 19 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 20 type 2 force = -0.00000000 0.00000000 0.00000000 atom 21 type 2 force = -0.00000000 0.00000000 0.00000000 atom 22 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 23 type 2 force = 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0.00000009 -0.00000012 atom 264 type 1 force = -0.00000010 -0.00000015 -0.00000019 atom 265 type 1 force = 0.00000008 -0.00000008 -0.00000018 atom 266 type 1 force = -0.00000004 -0.00000003 -0.00000006 atom 267 type 1 force = 0.00000007 0.00000000 -0.00000022 atom 268 type 1 force = 0.00000005 0.00000002 -0.00000021 atom 269 type 1 force = -0.00000009 0.00000008 -0.00000031 atom 270 type 1 force = 0.00000003 -0.00000004 -0.00000031 atom 271 type 1 force = -0.00000013 0.00000001 -0.00000010 atom 272 type 1 force = 0.00000011 -0.00000007 -0.00000016 atom 273 type 3 force = -0.00000046 0.00000045 -0.00000037 Total force = 0.000163 Total SCF correction = 0.000002 Writing output data file ./calcforces_QE/step0000/initialization/initial_bassin/relax//results/dbed.relax.save/ init_run : 24.81s CPU 27.59s WALL ( 1 calls) electrons : 4753.47s CPU 4907.72s WALL ( 1 calls) forces : 55.27s CPU 58.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 4.23s WALL ( 1 calls) potinit : 6.52s CPU 7.04s WALL ( 1 calls) hinit0 : 11.82s CPU 11.93s WALL ( 1 calls) Called by electrons: c_bands : 4267.72s CPU 4352.42s WALL ( 28 calls) sum_band : 388.22s CPU 419.03s WALL ( 28 calls) v_of_rho : 9.81s CPU 10.08s WALL ( 28 calls) v_h : 0.67s CPU 0.71s WALL ( 28 calls) v_xc : 9.46s CPU 9.71s WALL ( 29 calls) newd : 37.49s CPU 62.24s WALL ( 28 calls) PAW_pot : 45.45s CPU 56.94s WALL ( 28 calls) mix_rho : 3.07s CPU 3.12s WALL ( 28 calls) Called by c_bands: init_us_2 : 26.66s CPU 27.33s WALL ( 56 calls) cegterg : 4159.25s CPU 4233.01s WALL ( 28 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.79s WALL ( 28 calls) addusdens : 44.04s CPU 71.06s WALL ( 28 calls) Called by *egterg: h_psi : 2263.96s CPU 2287.66s WALL ( 131 calls) s_psi : 641.64s CPU 645.06s WALL ( 131 calls) g_psi : 4.13s CPU 4.14s WALL ( 103 calls) cdiaghg : 474.43s CPU 476.63s WALL ( 129 calls) cegterg:over : 350.80s CPU 353.34s WALL ( 103 calls) cegterg:upda : 224.75s CPU 230.81s WALL ( 103 calls) cegterg:last : 138.78s CPU 139.12s WALL ( 36 calls) Called by h_psi: h_psi:calbec : 620.17s CPU 623.07s WALL ( 131 calls) vloc_psi : 999.00s CPU 1008.88s WALL ( 131 calls) add_vuspsi : 640.62s CPU 644.05s WALL ( 131 calls) General routines calbec : 808.54s CPU 812.40s WALL ( 163 calls) fft : 5.49s CPU 5.89s WALL ( 320 calls) ffts : 0.42s CPU 0.45s WALL ( 28 calls) fftw : 939.27s CPU 949.46s WALL ( 142578 calls) Parallel routines fft_scatt_xy : 229.90s CPU 231.08s WALL ( 142926 calls) fft_scatt_yz : 184.18s CPU 191.06s WALL ( 142926 calls) PAW routines PAW_pot : 45.45s CPU 56.94s WALL ( 28 calls) PWSCF : 1h20m CPU 1h23m WALL This run was terminated on: 19: 8: 1 15Jul2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=