element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 14:46:00 -100.456628 23.722447 BFGS: 1 14:46:00 -112.485972 20.222887 BFGS: 2 14:46:01 -123.018436 18.990327 BFGS: 3 14:46:01 -132.613501 13.891575 BFGS: 4 14:46:01 -141.612795 13.375186 BFGS: 5 14:46:02 -147.754852 9.811491 BFGS: 6 14:46:02 -152.592651 7.499620 BFGS: 7 14:46:02 -155.960805 5.110931 BFGS: 8 14:46:02 -158.453596 3.483465 BFGS: 9 14:46:02 -159.832575 2.611665 BFGS: 10 14:46:02 -160.434180 3.407620 BFGS: 11 14:46:02 -160.805375 3.940844 BFGS: 12 14:46:02 -161.144034 4.299857 BFGS: 13 14:46:02 -161.482281 4.568490 BFGS: 14 14:46:03 -161.828440 4.791554 BFGS: 15 14:46:03 -162.183819 4.996970 BFGS: 16 14:46:03 -162.545293 5.179468 BFGS: 17 14:46:03 -162.912541 5.352003 BFGS: 18 14:46:03 -163.284658 5.525917 BFGS: 19 14:46:03 -163.660139 5.688584 BFGS: 20 14:46:03 -164.038616 5.850946 BFGS: 21 14:46:03 -164.418462 6.011319 BFGS: 22 14:46:03 -164.799428 6.171552 BFGS: 23 14:46:03 -165.181481 6.331886 BFGS: 24 14:46:03 -165.565535 6.492183 BFGS: 25 14:46:03 -165.946781 6.659264 BFGS: 26 14:46:03 -166.325787 6.824366 BFGS: 27 14:46:03 -166.700899 6.991988 BFGS: 28 14:46:03 -167.070706 7.162480 BFGS: 29 14:46:03 -167.433855 7.338215 BFGS: 30 14:46:03 -167.788765 7.520712 BFGS: 31 14:46:03 -168.133082 7.701672 BFGS: 32 14:46:03 -168.470216 7.886064 BFGS: 33 14:46:03 -168.804676 8.093276 BFGS: 34 14:46:03 -169.143005 8.280117 BFGS: 35 14:46:03 -169.516190 8.466344 BFGS: 36 14:46:03 -169.915886 8.642496 BFGS: 37 14:46:03 -170.344253 8.813648 BFGS: 38 14:46:03 -170.793881 8.987226 BFGS: 39 14:46:03 -171.260114 9.158324 BFGS: 40 14:46:03 -171.742617 9.324583 BFGS: 41 14:46:03 -172.243811 9.490875 BFGS: 42 14:46:03 -172.761450 9.651420 BFGS: 43 14:46:04 -173.295637 9.806625 BFGS: 44 14:46:04 -173.842979 9.955728 BFGS: 45 14:46:04 -174.399420 10.098235 BFGS: 46 14:46:04 -174.957195 10.234347 BFGS: 47 14:46:04 -175.515279 10.362065 BFGS: 48 14:46:04 -176.072200 10.480474 BFGS: 49 14:46:04 -176.628065 10.587486 BFGS: 50 14:46:04 -177.184213 10.681663 BFGS: 51 14:46:04 -177.742194 10.849858 BFGS: 52 14:46:04 -178.301857 11.020912 BFGS: 53 14:46:04 -178.864541 11.175398 BFGS: 54 14:46:04 -179.425040 11.316831 BFGS: 55 14:46:05 -179.986745 11.441203 BFGS: 56 14:46:05 -180.542823 11.555624 BFGS: 57 14:46:05 -181.093998 11.659333 BFGS: 58 14:46:05 -181.640705 11.763139 BFGS: 59 14:46:06 -182.184556 11.847995 BFGS: 60 14:46:06 -182.724406 11.937532 BFGS: 61 14:46:06 -183.267560 12.008748 BFGS: 62 14:46:06 -183.810998 12.083703 BFGS: 63 14:46:06 -184.359757 12.142485 BFGS: 64 14:46:06 -184.910518 12.205116 BFGS: 65 14:46:06 -185.470574 12.256226 BFGS: 66 14:46:07 -186.039988 12.299484 BFGS: 67 14:46:07 -186.619911 12.337323 BFGS: 68 14:46:07 -187.214556 12.370961 BFGS: 69 14:46:07 -187.829609 12.404285 BFGS: 70 14:46:07 -188.469528 12.440485 BFGS: 71 14:46:07 -189.141192 12.456435 BFGS: 72 14:46:08 -189.839646 12.466444 BFGS: 73 14:46:08 -190.568192 12.470279 BFGS: 74 14:46:08 -191.328507 12.475875 BFGS: 75 14:46:08 -192.120769 12.467405 BFGS: 76 14:46:08 -192.939771 12.453040 BFGS: 77 14:46:09 -193.780601 12.438385 BFGS: 78 14:46:09 -194.639968 12.412858 BFGS: 79 14:46:09 -195.501995 12.387872 BFGS: 80 14:46:09 -196.358718 12.350265 BFGS: 81 14:46:09 -197.198340 12.319844 BFGS: 82 14:46:10 -197.989582 12.276186 BFGS: 83 14:46:10 -198.774222 12.236614 BFGS: 84 14:46:10 -199.557346 12.182914 BFGS: 85 14:46:10 -200.345207 12.128020 BFGS: 86 14:46:10 -201.140258 12.080985 BFGS: 87 14:46:10 -201.920533 12.018940 BFGS: 88 14:46:11 -202.685274 11.959796 BFGS: 89 14:46:11 -203.434645 11.902156 BFGS: 90 14:46:11 -204.171174 11.848728 BFGS: 91 14:46:11 -204.896208 11.793817 BFGS: 92 14:46:11 -205.610670 11.739907 BFGS: 93 14:46:12 -206.316854 11.685414 BFGS: 94 14:46:12 -207.015467 11.633826 BFGS: 95 14:46:12 -207.707369 11.585279 BFGS: 96 14:46:12 -208.394361 11.543610 BFGS: 97 14:46:12 -209.076396 11.498689 BFGS: 98 14:46:13 -209.753437 11.455288 BFGS: 99 14:46:13 -210.427027 11.416656 BFGS: 100 14:46:13 -211.096345 11.378691 BFGS: 101 14:46:13 -211.759259 11.339655 BFGS: 102 14:46:14 -212.418355 11.303765 BFGS: 103 14:46:14 -213.073603 11.270719 BFGS: 104 14:46:14 -213.724659 11.240393 BFGS: 105 14:46:14 -214.371320 11.216397 BFGS: 106 14:46:15 -215.013257 11.199082 BFGS: 107 14:46:15 -215.649004 11.184259 BFGS: 108 14:46:15 -216.277021 11.165381 BFGS: 109 14:46:15 -216.903666 11.153864 BFGS: 110 14:46:16 -217.523068 11.138772 BFGS: 111 14:46:16 -218.150647 11.125527 BFGS: 112 14:46:16 -218.787276 11.115171 BFGS: 113 14:46:17 -219.437342 11.479687 BFGS: 114 14:46:17 -220.106114 12.000341 BFGS: 115 14:46:17 -220.783661 12.537279 BFGS: 116 14:46:17 -221.447424 13.067470 BFGS: 117 14:46:18 -222.117257 13.624432 BFGS: 118 14:46:18 -222.788426 14.200251 BFGS: 119 14:46:18 -223.460218 14.789567 BFGS: 120 14:46:19 -224.140689 15.394021 BFGS: 121 14:46:19 -224.830332 16.014306 BFGS: 122 14:46:19 -225.535548 16.649560 BFGS: 123 14:46:19 -226.263000 17.285114 BFGS: 124 14:46:20 -227.030850 17.954697 BFGS: 125 14:46:20 -227.844018 18.650444 BFGS: 126 14:46:20 -228.709859 19.364897 BFGS: 127 14:46:20 -229.555718 20.044498 BFGS: 128 14:46:21 -230.385161 20.684912 BFGS: 129 14:46:21 -231.197724 21.288062 BFGS: 130 14:46:21 -231.998324 21.848331 BFGS: 131 14:46:21 -232.780014 22.372114 BFGS: 132 14:46:22 -233.547363 22.858726 BFGS: 133 14:46:22 -234.300055 23.312589 BFGS: 134 14:46:22 -235.043290 23.736760 BFGS: 135 14:46:22 -235.779734 24.134530 BFGS: 136 14:46:23 -236.507574 24.507874 BFGS: 137 14:46:23 -237.228700 24.857199 BFGS: 138 14:46:23 -237.954906 25.188047 BFGS: 139 14:46:23 -238.683431 25.505303 BFGS: 140 14:46:24 -239.418230 25.808617 BFGS: 141 14:46:24 -240.181110 26.111732 BFGS: 142 14:46:24 -241.016217 26.459040 BFGS: 143 14:46:24 -241.740084 26.721032 BFGS: 144 14:46:25 -242.502371 27.039116 BFGS: 145 14:46:25 -243.272327 27.342798 BFGS: 146 14:46:25 -244.134904 27.768304 BFGS: 147 14:46:25 -244.896022 28.030736 BFGS: 148 14:46:26 -245.654837 28.311734 BFGS: 149 14:46:26 -246.424232 28.639890 BFGS: 150 14:46:26 -247.209117 29.031852 BFGS: 151 14:46:26 -248.010241 29.488133 BFGS: 152 14:46:26 -248.827118 30.001438 BFGS: 153 14:46:27 -249.655690 30.565534 BFGS: 154 14:46:27 -250.497304 31.182940 BFGS: 155 14:46:27 -251.349927 31.846511 BFGS: 156 14:46:27 -252.212926 32.553366 BFGS: 157 14:46:27 -253.090944 33.318646 BFGS: 158 14:46:28 -253.984383 34.326752 BFGS: 159 14:46:28 -254.895563 35.385033 BFGS: 160 14:46:28 -255.826685 36.487249 BFGS: 161 14:46:28 -256.776812 37.624991 BFGS: 162 14:46:29 -257.738704 38.767586 BFGS: 163 14:46:29 -258.686440 39.875382 BFGS: 164 14:46:29 -259.522161 40.803455 BFGS: 165 14:46:30 -260.668685 42.117614 BFGS: 166 14:46:30 -261.909616 43.432612 BFGS: 167 14:46:30 -263.273552 44.730590 BFGS: 168 14:46:30 -264.772806 45.994168 BFGS: 169 14:46:30 -266.429758 47.197247 BFGS: 170 14:46:31 -268.263274 48.318871 BFGS: 171 14:46:31 -270.282574 49.328815 BFGS: 172 14:46:31 -272.501754 50.207464 BFGS: 173 14:46:32 -274.906314 50.939740 BFGS: 174 14:46:32 -277.480630 51.498431 BFGS: 175 14:46:32 -280.195808 51.887687 BFGS: 176 14:46:32 -283.022098 52.095294 BFGS: 177 14:46:33 -285.932980 52.133176 BFGS: 178 14:46:33 -288.910529 52.004143 BFGS: 179 14:46:33 -291.957126 51.701843 BFGS: 180 14:46:34 -295.114868 51.191479 BFGS: 181 14:46:34 -298.527209 50.338552 BFGS: 182 14:46:34 -302.648703 48.196627 BFGS: 183 14:46:35 -306.550883 45.338095 BFGS: 184 14:46:35 -310.625391 41.307035 BFGS: 185 14:46:35 -314.349939 38.265209 BFGS: 186 14:46:35 -318.399256 36.799366 BFGS: 187 14:46:35 -322.738432 35.105019 BFGS: 188 14:46:36 -327.493605 33.365137 BFGS: 189 14:46:36 -332.248477 31.731245 BFGS: 190 14:46:36 -336.951476 30.185886 BFGS: 191 14:46:36 -341.703628 28.661652 BFGS: 192 14:46:36 -346.608502 27.118176 BFGS: 193 14:46:36 -351.737378 26.177629 BFGS: 194 14:46:37 -357.155346 25.548202 BFGS: 195 14:46:37 -362.943692 24.761464 BFGS: 196 14:46:37 -369.214588 23.732920 BFGS: 197 14:46:37 -375.222976 22.538468 BFGS: 198 14:46:37 -379.511595 21.440253 BFGS: 199 14:46:37 -386.129916 19.787981 BFGS: 200 14:46:38 -392.044802 17.892735 BFGS: 201 14:46:38 -397.210381 16.007800 BFGS: 202 14:46:38 -402.006246 14.133296 BFGS: 203 14:46:38 -406.173734 12.733073 BFGS: 204 14:46:39 -410.037443 12.827866 BFGS: 205 14:46:39 -413.551693 13.484109 BFGS: 206 14:46:39 -416.881597 14.075976 BFGS: 207 14:46:40 -419.978510 14.600953 BFGS: 208 14:46:40 -422.417425 14.969190 BFGS: 209 14:46:40 -425.517697 15.452979 BFGS: 210 14:46:40 -428.547228 16.389449 BFGS: 211 14:46:40 -431.533809 17.742068 BFGS: 212 14:46:40 -434.394631 18.852240 BFGS: 213 14:46:41 -437.013376 19.818091 BFGS: 214 14:46:41 -439.338765 20.660320 BFGS: 215 14:46:41 -441.363810 21.411344 BFGS: 216 14:46:41 -443.115884 22.106288 BFGS: 217 14:46:41 -444.646529 22.769826 BFGS: 218 14:46:41 -446.025995 23.410281 BFGS: 219 14:46:42 -447.844702 24.239376 BFGS: 220 14:46:42 -450.911699 25.445604 BFGS: 221 14:46:42 -455.643414 26.797703 BFGS: 222 14:46:42 -461.473708 27.776304 BFGS: 223 14:46:42 -468.365722 28.169633 BFGS: 224 14:46:42 -477.067335 27.595718 BFGS: 225 14:46:43 -483.913619 26.489788 BFGS: 226 14:46:43 -489.308975 25.270744 BFGS: 227 14:46:43 -493.270802 24.037771 BFGS: 228 14:46:43 -496.186689 22.987852 BFGS: 229 14:46:43 -498.527678 22.054986 BFGS: 230 14:46:43 -500.496557 21.232143 BFGS: 231 14:46:43 -502.185564 20.513334 BFGS: 232 14:46:43 -503.687542 19.870470 BFGS: 233 14:46:44 -505.043390 19.296912 BFGS: 234 14:46:44 -506.285720 18.779011 BFGS: 235 14:46:44 -507.427254 18.322921 BFGS: 236 14:46:44 -508.500107 17.908151 BFGS: 237 14:46:44 -509.500604 17.539540 BFGS: 238 14:46:45 -510.448841 17.204167 BFGS: 239 14:46:45 -511.345382 16.906304 BFGS: 240 14:46:45 -512.201859 16.880648 BFGS: 241 14:46:45 -513.010053 16.963206 BFGS: 242 14:46:45 -513.783024 17.028474 BFGS: 243 14:46:46 -514.511076 17.080329 BFGS: 244 14:46:46 -515.201694 17.097814 BFGS: 245 14:46:46 -515.869695 17.102878 BFGS: 246 14:46:46 -516.534242 17.090234 BFGS: 247 14:46:46 -517.180573 17.070344 BFGS: 248 14:46:47 -517.833067 17.033540 BFGS: 249 14:46:47 -518.477978 16.986380 BFGS: 250 14:46:47 -519.141296 16.913797 BFGS: 251 14:46:47 -519.848285 16.850236 BFGS: 252 14:46:47 -520.545938 16.776698 BFGS: 253 14:46:48 -521.251934 16.711293 BFGS: 254 14:46:48 -521.968352 16.630045 BFGS: 255 14:46:48 -522.698963 16.543394 BFGS: 256 14:46:48 -523.442914 16.471717 BFGS: 257 14:46:48 -524.199418 16.458518 BFGS: 258 14:46:49 -524.969973 16.463284 BFGS: 259 14:46:49 -525.762124 16.453835 BFGS: 260 14:46:49 -526.570920 16.451364 BFGS: 261 14:46:49 -527.401123 16.455752 BFGS: 262 14:46:49 -528.260349 16.479387 BFGS: 263 14:46:50 -529.151952 16.488567 BFGS: 264 14:46:50 -530.069582 16.504621 BFGS: 265 14:46:50 -531.017744 16.530601 BFGS: 266 14:46:51 -532.000100 16.577606 BFGS: 267 14:46:51 -533.023520 16.629669 BFGS: 268 14:46:51 -534.089524 16.694295 BFGS: 269 14:46:52 -535.200441 16.760307 BFGS: 270 14:46:52 -536.356500 16.836982 BFGS: 271 14:46:52 -537.560207 16.924329 BFGS: 272 14:46:52 -538.813297 17.024429 BFGS: 273 14:46:53 -540.118821 17.142467 BFGS: 274 14:46:53 -541.480626 17.253772 BFGS: 275 14:46:53 -542.893054 17.370853 BFGS: 276 14:46:53 -544.354039 17.492133 BFGS: 277 14:46:53 -545.863856 17.614586 BFGS: 278 14:46:54 -547.417484 17.739477 BFGS: 279 14:46:54 -549.008425 17.864601 BFGS: 280 14:46:54 -550.628743 18.149754 BFGS: 281 14:46:54 -552.268974 18.414344 BFGS: 282 14:46:54 -553.922336 18.700839 BFGS: 283 14:46:54 -555.579995 18.994876 BFGS: 284 14:46:55 -557.224572 19.268646 BFGS: 285 14:46:55 -558.840305 19.520717 BFGS: 286 14:46:55 -560.406001 19.745713 BFGS: 287 14:46:56 -561.910443 19.947561 BFGS: 288 14:46:56 -563.390163 20.150045 BFGS: 289 14:46:57 -564.840023 20.350066 BFGS: 290 14:46:57 -566.258787 20.540727 BFGS: 291 14:46:57 -567.644106 20.736892 BFGS: 292 14:46:58 -569.000070 20.924371 BFGS: 293 14:46:58 -570.319000 21.113465 BFGS: 294 14:46:58 -571.606934 21.293081 BFGS: 295 14:46:59 -572.862992 21.478232 BFGS: 296 14:46:59 -574.090577 21.652537 BFGS: 297 14:47:00 -575.289265 21.824723 BFGS: 298 14:47:00 -576.461861 21.997867 BFGS: 299 14:47:00 -577.613707 22.166224 BFGS: 300 14:47:01 -578.745646 22.335351 BFGS: 301 14:47:01 -579.860317 22.499317 BFGS: 302 14:47:01 -580.960100 22.664173 BFGS: 303 14:47:02 -582.047865 22.832888 BFGS: 304 14:47:02 -583.124773 22.998175 BFGS: 305 14:47:02 -584.191172 23.164460 BFGS: 306 14:47:03 -585.249597 23.335819 BFGS: 307 14:47:03 -586.301146 23.509315 BFGS: 308 14:47:03 -587.347298 23.689034 BFGS: 309 14:47:04 -588.391956 23.877243 BFGS: 310 14:47:04 -589.434675 24.065773 BFGS: 311 14:47:04 -590.478544 24.256073 BFGS: 312 14:47:04 -591.523189 24.476211 BFGS: 313 14:47:05 -592.570917 24.670317 BFGS: 314 14:47:05 -593.624050 24.896807 BFGS: 315 14:47:05 -594.688142 25.093124 BFGS: 316 14:47:06 -595.759946 25.327993 BFGS: 317 14:47:06 -596.847936 25.537511 BFGS: 318 14:47:06 -597.943618 25.780812 BFGS: 319 14:47:07 -599.060276 25.970490 BFGS: 320 14:47:07 -600.196832 26.211160 BFGS: 321 14:47:07 -601.359087 26.409208 BFGS: 322 14:47:08 -602.549845 26.631216 BFGS: 323 14:47:08 -603.771769 26.820790 BFGS: 324 14:47:08 -605.028461 27.024025 BFGS: 325 14:47:08 -606.323913 27.206632 BFGS: 326 14:47:09 -607.663447 27.576590 BFGS: 327 14:47:09 -609.045246 27.935325 BFGS: 328 14:47:09 -610.475643 28.292182 BFGS: 329 14:47:10 -611.960201 28.639078 BFGS: 330 14:47:10 -613.498034 28.974283 BFGS: 331 14:47:10 -615.098560 29.295086 BFGS: 332 14:47:11 -616.766597 29.601286 BFGS: 333 14:47:11 -618.506147 29.892023 BFGS: 334 14:47:12 -620.324439 30.158501 BFGS: 335 14:47:12 -622.227878 30.393008 BFGS: 336 14:47:12 -624.223963 30.597423 BFGS: 337 14:47:13 -626.324833 30.755746 BFGS: 338 14:47:13 -628.538197 30.868388 BFGS: 339 14:47:13 -630.874156 30.915193 BFGS: 340 14:47:14 -633.341643 30.886132 BFGS: 341 14:47:14 -635.953562 32.500959 BFGS: 342 14:47:14 -638.724027 34.159300 BFGS: 343 14:47:15 -641.648815 35.938320 BFGS: 344 14:47:15 -644.746597 37.699282 BFGS: 345 14:47:15 -648.014494 39.462463 BFGS: 346 14:47:16 -651.239969 41.025499 BFGS: 347 14:47:16 -654.357624 42.343625 BFGS: 348 14:47:16 -657.358282 43.202275 BFGS: 349 14:47:17 -660.290484 43.617541 BFGS: 350 14:47:17 -663.126280 43.262714 BFGS: 351 14:47:18 -665.913363 42.254301 BFGS: 352 14:47:18 -668.549925 39.890629 BFGS: 353 14:47:19 -671.085782 36.743027 BFGS: 354 14:47:19 -673.219285 32.484453 BFGS: 355 14:47:19 -675.013561 28.513847 BFGS: 356 14:47:19 -676.449514 24.510967 BFGS: 357 14:47:19 -677.617477 21.109210 BFGS: 358 14:47:19 -678.573454 17.941687 BFGS: 359 14:47:20 -679.356815 15.206650 BFGS: 360 14:47:20 -680.003167 12.779944 BFGS: 361 14:47:20 -680.533659 11.968592 BFGS: 362 14:47:21 -680.970472 11.895469 BFGS: 363 14:47:21 -681.325949 11.793953 BFGS: 364 14:47:21 -681.613696 11.681585 BFGS: 365 14:47:22 -681.845299 11.555499 BFGS: 366 14:47:22 -682.031039 11.424628 BFGS: 367 14:47:23 -682.180622 11.283802 BFGS: 368 14:47:23 -682.303537 11.129393 BFGS: 369 14:47:24 -682.407835 10.961977 BFGS: 370 14:47:24 -682.500891 10.790510 BFGS: 371 14:47:24 -682.588969 10.614471 BFGS: 372 14:47:25 -682.676952 10.429685 BFGS: 373 14:47:25 -682.767927 10.236877 BFGS: 374 14:47:26 -682.864062 10.035209 BFGS: 375 14:47:26 -682.966472 9.829385 BFGS: 376 14:47:27 -683.075910 9.618404 BFGS: 377 14:47:27 -683.190475 9.410643 BFGS: 378 14:47:27 -683.310067 9.193746 BFGS: 379 14:47:27 -683.431627 8.974346 BFGS: 380 14:47:27 -683.551941 8.757420 BFGS: 381 14:47:27 -683.664131 8.534101 BFGS: 382 14:47:27 -683.761743 8.337493 BFGS: 383 14:47:27 -683.835773 8.165409 BFGS: 384 14:47:27 -683.874335 8.117167 BFGS: 385 14:47:27 -683.913932 8.168648 BFGS: 386 14:47:27 -683.972791 8.299654 BFGS: 387 14:47:27 -684.030284 8.423780 BFGS: 388 14:47:27 -684.087096 8.514172 BFGS: 389 14:47:28 -684.143086 8.568748 BFGS: 390 14:47:28 -684.198212 8.593249 BFGS: 391 14:47:28 -684.252128 8.599937 BFGS: 392 14:47:28 -684.304913 8.586037 BFGS: 393 14:47:28 -684.356380 8.561133 BFGS: 394 14:47:29 -684.406415 8.527269 BFGS: 395 14:47:29 -684.454917 8.487572 BFGS: 396 14:47:29 -684.501821 8.443929 BFGS: 397 14:47:29 -684.547083 8.397897 BFGS: 398 14:47:30 -684.590678 8.430083 BFGS: 399 14:47:30 -684.632596 8.504516 BFGS: 400 14:47:30 -684.673234 8.575579 BFGS: 401 14:47:30 -684.712288 8.639156 BFGS: 402 14:47:30 -684.749516 8.707623 BFGS: 403 14:47:30 -684.784994 8.770204 BFGS: 404 14:47:30 -684.818810 8.830653 BFGS: 405 14:47:30 -684.850993 8.887687 BFGS: 406 14:47:30 -684.881567 8.941909 BFGS: 407 14:47:31 -684.910546 8.993167 BFGS: 408 14:47:31 -684.937949 9.041606 BFGS: 409 14:47:31 -684.963808 9.085893 BFGS: 410 14:47:31 -684.988130 9.129354 BFGS: 411 14:47:31 -685.010940 9.169358 BFGS: 412 14:47:31 -685.032245 9.206622 BFGS: 413 14:47:31 -685.052094 9.241057 BFGS: 414 14:47:31 -685.070550 9.272712 BFGS: 415 14:47:32 -685.087693 9.301347 BFGS: 416 14:47:32 -685.103710 9.330213 BFGS: 417 14:47:32 -685.118600 9.348991 BFGS: 418 14:47:32 -685.132620 9.368528 BFGS: 419 14:47:32 -685.146018 9.382551 BFGS: 420 14:47:32 -685.159165 9.393082 BFGS: 421 14:47:32 -685.172575 9.398184 BFGS: 422 14:47:32 -685.187040 9.397339 BFGS: 423 14:47:33 -685.203875 9.388143 BFGS: 424 14:47:33 -685.225749 9.366556 BFGS: 425 14:47:33 -685.258602 9.318120 BFGS: 426 14:47:33 -685.292273 9.254865 BFGS: 427 14:47:33 -685.335640 9.162861 BFGS: 428 14:47:33 -685.373311 9.077528 BFGS: 429 14:47:33 -685.412573 8.986673 BFGS: 430 14:47:34 -685.454934 8.894577 BFGS: 431 14:47:34 -685.501342 8.795467 BFGS: 432 14:47:34 -685.553077 8.690039 BFGS: 433 14:47:34 -685.611187 8.578729 BFGS: 434 14:47:34 -685.676077 8.462487 BFGS: 435 14:47:34 -685.749651 8.337102 BFGS: 436 14:47:34 -685.833201 8.202333 BFGS: 437 14:47:34 -685.928215 8.056480 BFGS: 438 14:47:35 -686.036422 8.033631 BFGS: 439 14:47:35 -686.159849 8.002088 BFGS: 440 14:47:35 -686.300991 7.954461 BFGS: 441 14:47:35 -686.461549 7.902970 BFGS: 442 14:47:35 -686.646557 7.824930 BFGS: 443 14:47:35 -686.859554 7.722463 BFGS: 444 14:47:35 -687.107188 7.584479 BFGS: 445 14:47:35 -687.397102 7.392113 BFGS: 446 14:47:36 -687.741207 7.117755 BFGS: 447 14:47:36 -688.155680 6.716761 BFGS: 448 14:47:36 -688.672990 6.056725 BFGS: 449 14:47:36 -689.299275 4.812161 BFGS: 450 14:47:36 -689.586631 4.212420 BFGS: 451 14:47:36 -689.759897 3.881936 BFGS: 452 14:47:36 -689.888501 3.607919 BFGS: 453 14:47:36 -689.994219 3.383810 BFGS: 454 14:47:36 -690.085058 3.201553 BFGS: 455 14:47:37 -690.166984 3.049056 BFGS: 456 14:47:37 -690.242766 2.918667 BFGS: 457 14:47:37 -690.313602 2.810092 BFGS: 458 14:47:37 -690.380871 2.712207 BFGS: 459 14:47:37 -690.444921 2.626331 BFGS: 460 14:47:38 -690.506071 2.548733 BFGS: 461 14:47:38 -690.564549 2.478229 BFGS: 462 14:47:38 -690.620527 2.412892 BFGS: 463 14:47:38 -690.674132 2.351599 BFGS: 464 14:47:39 -690.725461 2.293217 BFGS: 465 14:47:39 -690.774591 2.236930 BFGS: 466 14:47:39 -690.821586 2.182022 BFGS: 467 14:47:39 -690.866498 2.127939 BFGS: 468 14:47:39 -690.909370 2.074213 BFGS: 469 14:47:40 -690.950268 2.020076 BFGS: 470 14:47:40 -690.989093 1.966273 BFGS: 471 14:47:40 -691.026017 1.909813 BFGS: 472 14:47:40 -691.060995 1.867645 BFGS: 473 14:47:41 -691.094297 1.811362 BFGS: 474 14:47:41 -691.125836 1.752152 BFGS: 475 14:47:41 -691.155473 1.695951 BFGS: 476 14:47:41 -691.183416 1.636572 BFGS: 477 14:47:41 -691.209640 1.575471 BFGS: 478 14:47:42 -691.234184 1.523468 BFGS: 479 14:47:42 -691.257162 1.458812 BFGS: 480 14:47:42 -691.278432 1.392018 BFGS: 481 14:47:42 -691.298114 1.336106 BFGS: 482 14:47:42 -691.316260 1.262809 BFGS: 483 14:47:43 -691.332797 1.189042 BFGS: 484 14:47:43 -691.347777 1.124860 BFGS: 485 14:47:43 -691.361333 1.045564 BFGS: 486 14:47:43 -691.373347 0.964638 BFGS: 487 14:47:44 -691.383894 0.880301 BFGS: 488 14:47:44 -691.393019 0.792661 BFGS: 489 14:47:44 -691.400760 0.701343 BFGS: 490 14:47:44 -691.407152 0.605794 BFGS: 491 14:47:44 -691.412234 0.505232 BFGS: 492 14:47:44 -691.416045 0.398290 BFGS: 493 14:47:45 -691.418629 0.282505 BFGS: 494 14:47:45 -691.420095 0.171453 BFGS: 495 14:47:45 -691.420577 0.133570 BFGS: 496 14:47:45 -691.420814 0.103323 BFGS: 497 14:47:45 -691.421224 0.057323 BFGS: 498 14:47:45 -691.421293 0.040419 BFGS: 499 14:47:45 -691.421317 0.014092 BFGS: 500 14:47:46 -691.421321 0.003996 BFGS: 501 14:47:46 -691.421322 0.002523 BFGS: 502 14:47:46 -691.421322 0.001443 BFGS: 503 14:47:46 -691.421322 0.000797 BFGS: 504 14:47:46 -691.421322 0.000326 BFGS: 505 14:47:47 -691.421322 0.000086 BFGS: 506 14:47:47 -691.421322 0.000029 BFGS: 507 14:47:47 -691.421322 0.000019 BFGS: 508 14:47:47 -691.421322 0.000012 BFGS: 509 14:47:47 -691.421322 0.000006 BFGS: 510 14:47:47 -691.421322 0.000001 BFGS: 511 14:47:47 -691.421322 0.000001 BFGS: 512 14:47:47 -691.421322 0.000000 BFGS: 513 14:47:47 -691.421322 0.000000 BFGS: 514 14:47:47 -691.421322 0.000000 Minimization converged after 514 steps. Maximum force component: 4.885983671500854e-09 eV/Angstrom Maximum stress component: 5.649658653025855e-10 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 = [[0.00000000e+00 1.27532472e-31 1.12793791e-31] [1.00000000e+00 3.56704047e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 4.40605901e-01 2.50000000e-01] [5.00000000e-01 9.40605901e-01 2.50000000e-01] [1.00000000e+00 5.59394099e-01 7.50000000e-01] [5.00000000e-01 5.93940993e-02 7.50000000e-01] [3.97999390e-01 2.46441353e-01 1.03952844e-01] [6.02000610e-01 2.46441353e-01 3.96047156e-01] [8.97999390e-01 7.46441353e-01 1.03952844e-01] [1.02000610e-01 7.46441353e-01 3.96047156e-01] [6.02000610e-01 7.53558647e-01 8.96047156e-01] [3.97999390e-01 7.53558647e-01 6.03952844e-01] [1.02000610e-01 2.53558647e-01 8.96047156e-01] [8.97999390e-01 2.53558647e-01 6.03952844e-01] [2.33239547e-01 3.93636283e-01 6.48652783e-01] [7.66760453e-01 3.93636283e-01 8.51347217e-01] [7.33239547e-01 8.93636283e-01 6.48652783e-01] [2.66760453e-01 8.93636283e-01 8.51347217e-01] [7.66760453e-01 6.06363717e-01 3.51347217e-01] [2.33239547e-01 6.06363717e-01 1.48652783e-01] [2.66760453e-01 1.06363717e-01 3.51347217e-01] [7.33239547e-01 1.06363717e-01 1.48652783e-01]] cellpar = Cell([[4.973112120695308, 5.1895623061574463e-17, -1.2265281228223879], [-2.455794256240183e-17, 3.7442363796251983, 1.1593363153266482e-17], [-1.7497170516864327, -1.8780216855920858e-17, 4.9891030574215005]]) forces = [[ 9.30021580e-30 -1.41776722e-28 5.52308530e-29] [ 2.20845340e-29 -4.72589072e-29 -6.29713337e-29] [-1.86004316e-29 -1.80935527e-46 -1.10461706e-28] [-5.34692839e-29 4.72589072e-29 7.07118143e-29] [ 3.20308170e-26 -4.88598367e-09 -1.51247107e-26] [ 3.20520305e-26 -4.88598367e-09 -1.51443238e-26] [-3.20520305e-26 4.88598367e-09 1.51443238e-26] [-3.20465094e-26 4.88598367e-09 1.51285809e-26] [-3.29640571e-10 1.08894109e-10 -4.74683135e-09] [ 3.29640571e-10 1.08894109e-10 4.74683135e-09] [-3.29640571e-10 1.08894109e-10 -4.74683135e-09] [ 3.29640571e-10 1.08894109e-10 4.74683135e-09] [ 3.29640571e-10 -1.08894109e-10 4.74683135e-09] [-3.29640571e-10 -1.08894109e-10 -4.74683135e-09] [ 3.29640571e-10 -1.08894109e-10 4.74683135e-09] [-3.29640571e-10 -1.08894109e-10 -4.74683135e-09] [-5.98395967e-10 1.50739584e-09 -2.05610645e-09] [ 5.98395967e-10 1.50739584e-09 2.05610645e-09] [-5.98395967e-10 1.50739584e-09 -2.05610645e-09] [ 5.98395967e-10 1.50739584e-09 2.05610645e-09] [ 5.98395967e-10 -1.50739584e-09 2.05610645e-09] [-5.98395967e-10 -1.50739584e-09 -2.05610645e-09] [ 5.98395967e-10 -1.50739584e-09 2.05610645e-09] [-5.98395967e-10 -1.50739584e-09 -2.05610645e-09]] stress = [ 2.41773915e-10 5.64965865e-10 -1.99876897e-10 1.24491604e-25 -1.64884771e-10 -6.58173567e-29] energy per atom = -28.809221767480377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.