element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 17:25:56 -97.006613 22.392185 BFGS: 1 17:25:56 -108.124991 18.977028 BFGS: 2 17:25:57 -118.291871 19.394231 BFGS: 3 17:25:57 -128.963099 17.110193 BFGS: 4 17:25:58 -138.080516 11.576271 BFGS: 5 17:25:59 -144.999242 14.661047 BFGS: 6 17:25:59 -150.416685 10.683576 BFGS: 7 17:25:59 -154.377261 8.953851 BFGS: 8 17:26:00 -156.827734 6.292011 BFGS: 9 17:26:00 -158.111357 3.836748 BFGS: 10 17:26:01 -158.807324 3.430901 BFGS: 11 17:26:01 -159.254509 3.892258 BFGS: 12 17:26:02 -159.692499 4.159450 BFGS: 13 17:26:02 -160.136631 4.349621 BFGS: 14 17:26:02 -160.587267 4.510074 BFGS: 15 17:26:03 -161.041867 4.651591 BFGS: 16 17:26:03 -161.502858 4.792435 BFGS: 17 17:26:04 -162.006550 4.879569 BFGS: 18 17:26:04 -162.540184 4.944675 BFGS: 19 17:26:05 -163.095431 5.000172 BFGS: 20 17:26:05 -163.669153 5.056922 BFGS: 21 17:26:06 -164.259958 5.110986 BFGS: 22 17:26:06 -164.866633 5.165429 BFGS: 23 17:26:06 -165.489301 5.220194 BFGS: 24 17:26:07 -166.127729 5.277851 BFGS: 25 17:26:07 -166.781294 5.329895 BFGS: 26 17:26:08 -167.448991 5.384310 BFGS: 27 17:26:08 -168.131236 5.440700 BFGS: 28 17:26:08 -168.828293 5.499006 BFGS: 29 17:26:09 -169.540407 5.559255 BFGS: 30 17:26:09 -170.267833 5.621492 BFGS: 31 17:26:09 -171.011036 5.689016 BFGS: 32 17:26:10 -171.770512 5.754020 BFGS: 33 17:26:10 -172.546615 5.825435 BFGS: 34 17:26:10 -173.339424 5.896460 BFGS: 35 17:26:10 -174.149207 5.969568 BFGS: 36 17:26:10 -174.976315 6.049069 BFGS: 37 17:26:11 -175.821759 6.125137 BFGS: 38 17:26:11 -176.685410 6.209236 BFGS: 39 17:26:11 -177.567756 6.290126 BFGS: 40 17:26:11 -178.468960 6.380226 BFGS: 41 17:26:11 -179.390204 6.467489 BFGS: 42 17:26:11 -180.331302 6.557453 BFGS: 43 17:26:11 -181.292759 6.650043 BFGS: 44 17:26:11 -182.275078 6.745286 BFGS: 45 17:26:11 -183.279052 6.846584 BFGS: 46 17:26:11 -184.304873 6.945806 BFGS: 47 17:26:11 -185.353090 7.049195 BFGS: 48 17:26:11 -186.424515 7.156729 BFGS: 49 17:26:11 -187.519840 7.271409 BFGS: 50 17:26:11 -188.638984 7.381930 BFGS: 51 17:26:11 -189.783004 7.500256 BFGS: 52 17:26:11 -190.954135 7.628061 BFGS: 53 17:26:11 -192.152105 7.753941 BFGS: 54 17:26:11 -193.377725 7.878040 BFGS: 55 17:26:11 -194.631012 8.006010 BFGS: 56 17:26:11 -195.914549 8.151667 BFGS: 57 17:26:11 -197.228356 8.284583 BFGS: 58 17:26:11 -198.572478 8.422812 BFGS: 59 17:26:11 -199.947926 8.568057 BFGS: 60 17:26:11 -201.354837 8.712443 BFGS: 61 17:26:11 -202.794614 8.861109 BFGS: 62 17:26:11 -204.268557 9.022199 BFGS: 63 17:26:12 -205.778180 9.180190 BFGS: 64 17:26:12 -207.324180 9.339153 BFGS: 65 17:26:12 -208.907347 9.502314 BFGS: 66 17:26:12 -210.528784 9.669198 BFGS: 67 17:26:12 -212.189837 9.839808 BFGS: 68 17:26:12 -213.892052 10.017699 BFGS: 69 17:26:12 -215.637390 10.195744 BFGS: 70 17:26:12 -217.428428 10.391576 BFGS: 71 17:26:12 -219.268644 10.578351 BFGS: 72 17:26:12 -221.157525 10.768448 BFGS: 73 17:26:12 -223.098103 10.967073 BFGS: 74 17:26:13 -225.092648 11.164384 BFGS: 75 17:26:13 -227.146626 11.372675 BFGS: 76 17:26:13 -229.262931 11.582558 BFGS: 77 17:26:13 -231.447506 11.794651 BFGS: 78 17:26:13 -233.706342 12.021414 BFGS: 79 17:26:13 -236.046517 12.241242 BFGS: 80 17:26:13 -238.479372 12.477133 BFGS: 81 17:26:14 -241.014055 12.709781 BFGS: 82 17:26:14 -243.664828 12.948160 BFGS: 83 17:26:14 -246.449946 13.192714 BFGS: 84 17:26:14 -249.391873 13.443511 BFGS: 85 17:26:14 -252.519188 13.710826 BFGS: 86 17:26:15 -255.862043 13.970023 BFGS: 87 17:26:15 -259.461523 14.233241 BFGS: 88 17:26:15 -263.352333 14.492586 BFGS: 89 17:26:16 -267.567323 14.743025 BFGS: 90 17:26:16 -272.120410 14.957988 BFGS: 91 17:26:16 -276.986696 15.108328 BFGS: 92 17:26:17 -282.058728 15.159985 BFGS: 93 17:26:18 -287.010114 15.027172 BFGS: 94 17:26:18 -291.261561 14.694556 BFGS: 95 17:26:19 -294.649499 14.275551 BFGS: 96 17:26:19 -297.429113 13.889764 BFGS: 97 17:26:20 -299.886451 13.576235 BFGS: 98 17:26:20 -302.185348 13.327389 BFGS: 99 17:26:21 -304.408259 13.130945 BFGS: 100 17:26:21 -306.595750 12.964729 BFGS: 101 17:26:21 -308.765348 12.825143 BFGS: 102 17:26:22 -310.929895 12.698398 BFGS: 103 17:26:22 -313.091279 12.573153 BFGS: 104 17:26:23 -315.256651 12.452245 BFGS: 105 17:26:24 -317.421321 12.327722 BFGS: 106 17:26:24 -319.588364 12.194077 BFGS: 107 17:26:25 -321.748357 12.052281 BFGS: 108 17:26:25 -323.910314 11.902420 BFGS: 109 17:26:25 -326.069482 11.739556 BFGS: 110 17:26:26 -328.220185 11.554967 BFGS: 111 17:26:26 -330.367004 11.364552 BFGS: 112 17:26:26 -332.500488 11.152736 BFGS: 113 17:26:27 -334.623384 10.931915 BFGS: 114 17:26:28 -336.729796 10.696353 BFGS: 115 17:26:28 -338.820204 10.440435 BFGS: 116 17:26:29 -340.892024 10.470931 BFGS: 117 17:26:29 -342.945810 11.158016 BFGS: 118 17:26:30 -344.971615 11.846129 BFGS: 119 17:26:30 -346.976404 12.539951 BFGS: 120 17:26:31 -348.949226 13.229745 BFGS: 121 17:26:31 -350.901542 13.928201 BFGS: 122 17:26:32 -352.813422 14.611521 BFGS: 123 17:26:32 -354.709731 15.308383 BFGS: 124 17:26:33 -356.552913 15.979009 BFGS: 125 17:26:33 -358.396036 16.672157 BFGS: 126 17:26:34 -360.157173 17.292262 BFGS: 127 17:26:34 -361.953546 17.958612 BFGS: 128 17:26:35 -363.634334 18.527978 BFGS: 129 17:26:35 -365.358577 19.149493 BFGS: 130 17:26:35 -366.987515 19.665715 BFGS: 131 17:26:35 -368.627744 20.174199 BFGS: 132 17:26:35 -370.209674 20.602658 BFGS: 133 17:26:35 -371.787862 21.002264 BFGS: 134 17:26:35 -373.330620 21.296621 BFGS: 135 17:26:35 -374.875566 21.534389 BFGS: 136 17:26:35 -376.407053 21.657141 BFGS: 137 17:26:35 -377.964722 21.712357 BFGS: 138 17:26:36 -379.536841 21.629119 BFGS: 139 17:26:36 -381.168208 21.482639 BFGS: 140 17:26:36 -382.836079 21.195601 BFGS: 141 17:26:36 -384.400790 20.731923 BFGS: 142 17:26:36 -386.428282 19.950555 BFGS: 143 17:26:36 -389.437029 18.532172 BFGS: 144 17:26:36 -392.857622 16.960997 BFGS: 145 17:26:37 -396.664675 15.249349 BFGS: 146 17:26:37 -400.874410 13.431203 BFGS: 147 17:26:37 -405.466013 11.530978 BFGS: 148 17:26:38 -410.426358 10.713708 BFGS: 149 17:26:38 -415.287451 10.484812 BFGS: 150 17:26:39 -419.661906 10.243640 BFGS: 151 17:26:40 -423.726546 10.009651 BFGS: 152 17:26:40 -427.509121 9.632203 BFGS: 153 17:26:41 -430.921294 9.093860 BFGS: 154 17:26:41 -433.990888 8.399860 BFGS: 155 17:26:41 -436.631996 7.496169 BFGS: 156 17:26:42 -439.058043 8.668153 BFGS: 157 17:26:42 -441.268895 10.966620 BFGS: 158 17:26:43 -443.419854 13.426207 BFGS: 159 17:26:43 -445.669669 15.846847 BFGS: 160 17:26:43 -447.995450 18.070992 BFGS: 161 17:26:43 -450.432146 20.224326 BFGS: 162 17:26:43 -452.865562 22.194822 BFGS: 163 17:26:43 -455.338640 26.045729 BFGS: 164 17:26:43 -457.745946 29.770984 BFGS: 165 17:26:43 -460.168168 33.965115 BFGS: 166 17:26:43 -462.508715 37.684284 BFGS: 167 17:26:43 -464.861273 41.935681 BFGS: 168 17:26:43 -467.133072 45.416595 BFGS: 169 17:26:43 -469.427429 49.512749 BFGS: 170 17:26:43 -471.657034 52.591336 BFGS: 171 17:26:43 -473.922495 56.255224 BFGS: 172 17:26:43 -476.150685 58.845542 BFGS: 173 17:26:43 -478.426496 61.953114 BFGS: 174 17:26:44 -480.686959 63.945988 BFGS: 175 17:26:44 -483.006964 66.396363 BFGS: 176 17:26:45 -485.334053 67.725187 BFGS: 177 17:26:45 -487.733189 69.490002 BFGS: 178 17:26:46 -490.162799 70.106880 BFGS: 179 17:26:46 -492.688193 71.210282 BFGS: 180 17:26:46 -495.283515 71.115027 BFGS: 181 17:26:47 -498.026050 71.505589 BFGS: 182 17:26:47 -500.903949 70.836580 BFGS: 183 17:26:48 -503.985084 70.525336 BFGS: 184 17:26:48 -507.263150 69.244814 BFGS: 185 17:26:49 -510.781837 68.129078 BFGS: 186 17:26:49 -514.526572 65.913919 BFGS: 187 17:26:49 -518.518202 63.382620 BFGS: 188 17:26:50 -522.683935 59.489212 BFGS: 189 17:26:51 -526.947493 54.434499 BFGS: 190 17:26:51 -531.092358 46.997401 BFGS: 191 17:26:52 -534.753708 36.306695 BFGS: 192 17:26:52 -537.208198 18.870521 BFGS: 193 17:26:53 -537.928409 15.409952 BFGS: 194 17:26:53 -541.696636 9.059946 BFGS: 195 17:26:53 -544.938842 10.024444 BFGS: 196 17:26:54 -548.223401 10.877103 BFGS: 197 17:26:54 -551.653656 11.623620 BFGS: 198 17:26:54 -555.353502 12.253574 BFGS: 199 17:26:55 -559.420599 13.225755 BFGS: 200 17:26:55 -563.930705 15.744042 BFGS: 201 17:26:55 -568.970149 18.075388 BFGS: 202 17:26:55 -574.666417 20.209849 BFGS: 203 17:26:56 -581.172602 22.125288 BFGS: 204 17:26:56 -587.526075 23.709649 BFGS: 205 17:26:57 -593.025379 24.398336 BFGS: 206 17:26:57 -596.723961 23.668483 BFGS: 207 17:26:58 -599.478291 23.072708 BFGS: 208 17:26:58 -602.103226 25.239031 BFGS: 209 17:26:58 -604.927971 25.460002 BFGS: 210 17:26:59 -607.984339 23.720095 BFGS: 211 17:26:59 -611.024639 20.691019 BFGS: 212 17:26:59 -613.825179 17.438047 BFGS: 213 17:27:00 -615.734767 15.157846 BFGS: 214 17:27:00 -616.347753 14.163933 BFGS: 215 17:27:00 -616.700285 13.493752 BFGS: 216 17:27:01 -616.794451 12.628070 BFGS: 217 17:27:01 -616.813520 12.456669 BFGS: 218 17:27:01 -616.846170 12.247654 BFGS: 219 17:27:02 -616.935654 11.829010 BFGS: 220 17:27:02 -617.135226 11.172432 BFGS: 221 17:27:02 -617.653202 13.466770 BFGS: 222 17:27:03 -618.284961 15.068271 BFGS: 223 17:27:03 -618.775227 16.219751 BFGS: 224 17:27:04 -619.308447 14.519343 BFGS: 225 17:27:04 -620.164447 5.518089 BFGS: 226 17:27:05 -620.242778 5.148414 BFGS: 227 17:27:05 -620.317329 5.633689 BFGS: 228 17:27:06 -620.337363 5.666204 BFGS: 229 17:27:06 -620.340079 5.595635 BFGS: 230 17:27:06 -620.340244 5.583336 BFGS: 231 17:27:07 -620.340416 5.580360 BFGS: 232 17:27:08 -620.340730 5.583961 BFGS: 233 17:27:08 -620.341513 5.595897 BFGS: 234 17:27:09 -620.343490 5.619945 BFGS: 235 17:27:09 -620.348670 5.664202 BFGS: 236 17:27:09 -620.362299 5.743163 BFGS: 237 17:27:10 -620.398048 5.892250 BFGS: 238 17:27:10 -620.488261 6.999843 BFGS: 239 17:27:11 -620.740962 9.028032 BFGS: 240 17:27:11 -621.461486 12.726873 BFGS: 241 17:27:11 -622.606746 16.887187 BFGS: 242 17:27:12 -623.545913 21.074734 BFGS: 243 17:27:12 -624.214721 23.852823 BFGS: 244 17:27:13 -625.216568 23.135669 BFGS: 245 17:27:13 -625.468382 22.258931 BFGS: 246 17:27:13 -625.871538 21.443062 BFGS: 247 17:27:14 -627.938870 21.927237 BFGS: 248 17:27:14 -631.422842 20.359664 BFGS: 249 17:27:15 -636.777069 13.479281 BFGS: 250 17:27:15 -639.552472 11.063071 BFGS: 251 17:27:15 -641.346869 6.777108 BFGS: 252 17:27:16 -642.008670 2.957385 BFGS: 253 17:27:16 -642.124037 0.599743 BFGS: 254 17:27:16 -642.139897 0.269425 BFGS: 255 17:27:17 -642.140938 0.104499 BFGS: 256 17:27:17 -642.141078 0.008206 BFGS: 257 17:27:18 -642.141080 0.001766 BFGS: 258 17:27:18 -642.141080 0.000404 BFGS: 259 17:27:19 -642.141080 0.000039 BFGS: 260 17:27:19 -642.141080 0.000009 BFGS: 261 17:27:19 -642.141080 0.000003 BFGS: 262 17:27:20 -642.141080 0.000001 BFGS: 263 17:27:20 -642.141080 0.000000 BFGS: 264 17:27:20 -642.141080 0.000000 BFGS: 265 17:27:20 -642.141080 0.000000 BFGS: 266 17:27:21 -642.141080 0.000000 BFGS: 267 17:27:21 -642.141080 0.000000 Minimization converged after 267 steps. Maximum force component: 3.9549778897361826e-09 eV/Angstrom Maximum stress component: 7.460956960875617e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00430831 0.00430831 0.00430831] [0.49569169 0.99569169 0.50430831] [0.99569169 0.50430831 0.49569169] [0.50430831 0.49569169 0.99569169] [0.493426 0.7848202 0.02690516] [0.006574 0.2151798 0.52690516] [0.506574 0.2848202 0.47309484] [0.993426 0.7151798 0.97309484] [0.02690516 0.493426 0.7848202 ] [0.52690516 0.006574 0.2151798 ] [0.47309484 0.506574 0.2848202 ] [0.97309484 0.993426 0.7151798 ] [0.7848202 0.02690516 0.493426 ] [0.2151798 0.52690516 0.006574 ] [0.2848202 0.47309484 0.506574 ] [0.7151798 0.97309484 0.993426 ] [0.22967303 0.22967303 0.22967303] [0.27032697 0.77032697 0.72967303] [0.77032697 0.72967303 0.27032697] [0.72967303 0.27032697 0.77032697] [0.71826588 0.71826588 0.71826588] [0.78173412 0.28173412 0.21826588] [0.28173412 0.21826588 0.78173412] [0.21826588 0.78173412 0.28173412]] cellpar = Cell([4.494887999505896, 4.494887999505896, 4.494887999505896]) forces = [[ 1.76767827e-09 1.76767827e-09 1.76767827e-09] [-1.76767827e-09 -1.76767827e-09 1.76767827e-09] [-1.76767827e-09 1.76767827e-09 -1.76767827e-09] [ 1.76767827e-09 -1.76767827e-09 -1.76767827e-09] [ 3.59845798e-09 1.81328784e-09 1.48981282e-09] [-3.59845798e-09 -1.81328784e-09 1.48981282e-09] [-3.59845798e-09 1.81328784e-09 -1.48981282e-09] [ 3.59845798e-09 -1.81328784e-09 -1.48981282e-09] [ 1.48981282e-09 3.59845798e-09 1.81328784e-09] [ 1.48981282e-09 -3.59845798e-09 -1.81328784e-09] [-1.48981282e-09 -3.59845798e-09 1.81328784e-09] [-1.48981282e-09 3.59845798e-09 -1.81328784e-09] [ 1.81328784e-09 1.48981282e-09 3.59845798e-09] [-1.81328784e-09 1.48981282e-09 -3.59845798e-09] [ 1.81328784e-09 -1.48981282e-09 -3.59845798e-09] [-1.81328784e-09 -1.48981282e-09 3.59845798e-09] [ 3.95497789e-09 3.95497789e-09 3.95497789e-09] [-3.95497789e-09 -3.95497789e-09 3.95497789e-09] [-3.95497789e-09 3.95497789e-09 -3.95497789e-09] [ 3.95497789e-09 -3.95497789e-09 -3.95497789e-09] [-1.57780810e-09 -1.57780810e-09 -1.57780810e-09] [ 1.57780810e-09 1.57780810e-09 -1.57780810e-09] [ 1.57780810e-09 -1.57780810e-09 1.57780810e-09] [-1.57780810e-09 1.57780810e-09 1.57780810e-09]] stress = [7.46095696e-11 7.46095696e-11 7.46095696e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.755878352583803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0