element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 16:43:09 -547.338960 3.7246 BFGS: 1 16:43:09 -547.199323 2.0124 BFGS: 2 16:43:10 -547.599710 1.4828 BFGS: 3 16:43:11 -547.524085 7.4644 BFGS: 4 16:43:12 -547.800333 2.6559 BFGS: 5 16:43:12 -547.774465 1.4282 BFGS: 6 16:43:13 -547.928058 0.9034 BFGS: 7 16:43:14 -548.010361 0.7390 BFGS: 8 16:43:14 -548.033636 0.2656 BFGS: 9 16:43:15 -548.060634 0.2392 BFGS: 10 16:43:16 -548.116185 0.3915 BFGS: 11 16:43:17 -548.145237 0.3556 BFGS: 12 16:43:17 -548.177980 0.2626 BFGS: 13 16:43:19 -548.206110 0.5095 BFGS: 14 16:43:19 -548.240690 0.5895 BFGS: 15 16:43:21 -548.282434 0.4191 BFGS: 16 16:43:22 -548.319571 0.3840 BFGS: 17 16:43:24 -548.351426 0.3910 BFGS: 18 16:43:25 -548.377888 0.4112 BFGS: 19 16:43:26 -548.403330 0.4132 BFGS: 20 16:43:27 -548.431839 0.4162 BFGS: 21 16:43:27 -548.461617 0.4138 BFGS: 22 16:43:29 -548.492245 0.4130 BFGS: 23 16:43:31 -548.523090 0.4105 BFGS: 24 16:43:33 -548.553979 0.4078 BFGS: 25 16:43:35 -548.584685 0.3980 BFGS: 26 16:43:36 -548.615813 0.3966 BFGS: 27 16:43:37 -548.645909 0.3959 BFGS: 28 16:43:38 -548.675589 0.3938 BFGS: 29 16:43:39 -548.704602 0.3947 BFGS: 30 16:43:41 -548.733661 0.3949 BFGS: 31 16:43:43 -548.762095 0.3942 BFGS: 32 16:43:44 -548.791016 0.3908 BFGS: 33 16:43:45 -548.818960 0.3878 BFGS: 34 16:43:46 -548.848042 0.3821 BFGS: 35 16:43:48 -548.875709 0.3757 BFGS: 36 16:43:50 -548.903747 0.3684 BFGS: 37 16:43:52 -548.931109 0.3614 BFGS: 38 16:43:54 -548.958697 0.3659 BFGS: 39 16:43:56 -548.985758 0.3727 BFGS: 40 16:43:56 -549.012939 0.3752 BFGS: 41 16:43:58 -549.039539 0.3823 BFGS: 42 16:43:58 -549.066271 0.3822 BFGS: 43 16:44:00 -549.092523 0.3876 BFGS: 44 16:44:01 -549.118795 0.3832 BFGS: 45 16:44:02 -549.144753 0.3905 BFGS: 46 16:44:03 -549.170638 0.3803 BFGS: 47 16:44:07 -549.196389 0.3911 BFGS: 48 16:44:09 -549.221851 0.3743 BFGS: 49 16:44:10 -549.247465 0.3848 BFGS: 50 16:44:12 -549.272561 0.3667 BFGS: 51 16:44:13 -549.298178 0.3633 BFGS: 52 16:44:14 -549.322973 0.3657 BFGS: 53 16:44:16 -549.347224 0.3699 BFGS: 54 16:44:18 -549.372090 0.3553 BFGS: 55 16:44:20 -549.396879 0.3479 BFGS: 56 16:44:21 -549.420679 0.3497 BFGS: 57 16:44:24 -549.444540 0.3588 BFGS: 58 16:44:26 -549.468750 0.3629 BFGS: 59 16:44:27 -549.492234 0.3677 BFGS: 60 16:44:31 -549.515121 0.4416 BFGS: 61 16:44:33 -549.537657 0.5271 BFGS: 62 16:44:34 -549.559923 0.5944 BFGS: 63 16:44:36 -549.581783 0.4623 BFGS: 64 16:44:37 -549.602683 0.3373 BFGS: 65 16:44:39 -549.623145 0.8698 BFGS: 66 16:44:41 -549.649451 0.9960 BFGS: 67 16:44:42 -549.682087 0.9784 BFGS: 68 16:44:43 -549.721333 0.5410 BFGS: 69 16:44:44 -549.752128 0.5513 BFGS: 70 16:44:45 -549.785036 0.4516 BFGS: 71 16:44:46 -549.814509 0.5039 BFGS: 72 16:44:47 -549.842314 0.5431 BFGS: 73 16:44:47 -549.870938 0.5639 BFGS: 74 16:44:48 -549.897543 0.5803 BFGS: 75 16:44:49 -549.924779 0.5792 BFGS: 76 16:44:50 -549.950359 0.5765 BFGS: 77 16:44:50 -549.975894 0.5585 BFGS: 78 16:44:52 -549.999982 0.5415 BFGS: 79 16:44:53 -550.023238 0.5111 BFGS: 80 16:44:54 -550.045406 0.4821 BFGS: 81 16:44:55 -550.066022 0.4449 BFGS: 82 16:44:56 -550.086223 0.4052 BFGS: 83 16:44:57 -550.104574 0.3633 BFGS: 84 16:44:59 -550.121607 0.3196 BFGS: 85 16:45:01 -550.137902 0.2642 BFGS: 86 16:45:03 -550.151882 0.2245 BFGS: 87 16:45:06 -550.166094 0.1707 BFGS: 88 16:45:07 -550.178463 0.1988 BFGS: 89 16:45:07 -550.191337 0.2291 BFGS: 90 16:45:08 -550.204083 0.2551 BFGS: 91 16:45:09 -550.218593 0.2728 BFGS: 92 16:45:10 -550.234705 0.2831 BFGS: 93 16:45:10 -550.248903 0.2850 BFGS: 94 16:45:11 -550.264357 0.2592 BFGS: 95 16:45:12 -550.281218 0.1983 BFGS: 96 16:45:13 -550.294561 0.3103 BFGS: 97 16:45:14 -550.303279 0.2317 BFGS: 98 16:45:16 -550.311018 0.2646 BFGS: 99 16:45:18 -550.315166 0.1309 BFGS: 100 16:45:20 -550.319580 0.1420 BFGS: 101 16:45:20 -550.324247 0.0928 BFGS: 102 16:45:22 -550.328800 0.1493 BFGS: 103 16:45:22 -550.336831 0.3561 BFGS: 104 16:45:23 -549.270813 9.7336 BFGS: 105 16:45:24 -550.336339 1.3937 BFGS: 106 16:45:25 -550.340346 0.7369 BFGS: 107 16:45:26 -550.348478 0.4264 BFGS: 108 16:45:26 -550.351669 0.9206 BFGS: 109 16:45:27 -550.356585 0.1241 BFGS: 110 16:45:27 -550.359171 0.1060 BFGS: 111 16:45:28 -550.367010 0.3105 BFGS: 112 16:45:29 -550.369316 0.0845 BFGS: 113 16:45:30 -550.372617 0.1190 BFGS: 114 16:45:31 -550.374879 0.2588 BFGS: 115 16:45:33 -550.376499 0.2023 BFGS: 116 16:45:34 -550.379626 0.0718 BFGS: 117 16:45:35 -550.381781 0.1299 BFGS: 118 16:45:36 -550.385119 0.2743 BFGS: 119 16:45:37 -550.387823 0.2272 BFGS: 120 16:45:38 -550.390296 0.0935 BFGS: 121 16:45:38 -550.392669 0.0960 BFGS: 122 16:45:41 -550.395580 0.1506 BFGS: 123 16:45:42 -550.398840 0.1647 BFGS: 124 16:45:44 -550.401787 0.0989 BFGS: 125 16:45:45 -550.404693 0.0757 BFGS: 126 16:45:48 -550.406662 0.1194 BFGS: 127 16:45:49 -550.408795 0.1412 BFGS: 128 16:45:50 -550.411014 0.0835 BFGS: 129 16:45:51 -550.413506 0.0784 BFGS: 130 16:45:51 -550.415875 0.1305 BFGS: 131 16:45:52 -550.417844 0.1247 BFGS: 132 16:45:53 -550.419246 0.0874 BFGS: 133 16:45:53 -550.420618 0.0774 BFGS: 134 16:45:55 -550.421998 0.0650 BFGS: 135 16:45:56 -550.423357 0.0728 BFGS: 136 16:45:57 -550.424558 0.0489 BFGS: 137 16:45:57 -550.425649 0.0488 BFGS: 138 16:45:58 -550.426669 0.0737 BFGS: 139 16:45:59 -550.427539 0.0851 BFGS: 140 16:45:59 -550.428252 0.0716 BFGS: 141 16:46:00 -550.428930 0.0732 BFGS: 142 16:46:01 -550.429745 0.0721 BFGS: 143 16:46:04 -550.430726 0.0907 BFGS: 144 16:46:05 -550.431701 0.0687 BFGS: 145 16:46:06 -550.432489 0.0439 BFGS: 146 16:46:08 -550.433126 0.0411 BFGS: 147 16:46:09 -550.433655 0.0683 BFGS: 148 16:46:10 -550.434043 0.0610 BFGS: 149 16:46:10 -550.434292 0.0348 BFGS: 150 16:46:13 -550.434485 0.0422 BFGS: 151 16:46:15 -550.434691 0.0454 BFGS: 152 16:46:17 -550.434927 0.0437 BFGS: 153 16:46:19 -550.435157 0.0322 BFGS: 154 16:46:20 -550.435370 0.0279 BFGS: 155 16:46:20 -550.435578 0.0332 BFGS: 156 16:46:22 -550.435792 0.0396 BFGS: 157 16:46:23 -550.435979 0.0246 BFGS: 158 16:46:24 -550.436115 0.0184 BFGS: 159 16:46:25 -550.436214 0.0184 BFGS: 160 16:46:26 -550.436313 0.0222 BFGS: 161 16:46:27 -550.436427 0.0238 BFGS: 162 16:46:27 -550.436542 0.0213 BFGS: 163 16:46:28 -550.436673 0.0383 BFGS: 164 16:46:29 -550.439808 0.2832 BFGS: 165 16:46:29 -549.997421 19.8808 BFGS: 166 16:46:30 -550.446220 0.2205 BFGS: 167 16:46:31 -550.447818 0.1233 BFGS: 168 16:46:31 -550.449919 0.0976 BFGS: 169 16:46:32 -550.450527 0.1259 BFGS: 170 16:46:34 -550.451431 0.1384 BFGS: 171 16:46:34 -550.451893 0.1023 BFGS: 172 16:46:36 -550.452280 0.0371 BFGS: 173 16:46:36 -550.452511 0.0424 BFGS: 174 16:46:37 -550.452675 0.0837 BFGS: 175 16:46:39 -550.452823 0.0785 BFGS: 176 16:46:40 -550.452999 0.0453 BFGS: 177 16:46:41 -550.453203 0.0145 BFGS: 178 16:46:42 -550.453408 0.0321 BFGS: 179 16:46:44 -550.453597 0.0560 BFGS: 180 16:46:45 -550.453767 0.0635 BFGS: 181 16:46:45 -550.453879 0.0470 BFGS: 182 16:46:46 -550.453908 0.0123 BFGS: 183 16:46:47 -550.453902 0.0193 BFGS: 184 16:46:49 -550.453916 0.0360 BFGS: 185 16:46:49 -550.453974 0.0375 BFGS: 186 16:46:50 -550.454070 0.0226 BFGS: 187 16:46:51 -550.454161 0.0083 BFGS: 188 16:46:51 -550.454215 0.0136 BFGS: 189 16:46:52 -550.454238 0.0225 BFGS: 190 16:46:53 -550.454235 0.0247 BFGS: 191 16:46:54 -550.454209 0.0186 BFGS: 192 16:46:55 -550.454188 0.0084 BFGS: 193 16:46:55 -550.454187 0.0032 BFGS: 194 16:46:56 -550.454202 0.0061 BFGS: 195 16:46:57 -550.454233 0.0099 BFGS: 196 16:46:58 -550.454267 0.0099 BFGS: 197 16:46:59 -550.454289 0.0063 BFGS: 198 16:47:00 -550.454293 0.0048 BFGS: 199 16:47:01 -550.454282 0.0052 BFGS: 200 16:47:03 -550.454263 0.0070 BFGS: 201 16:47:03 -550.454249 0.0062 BFGS: 202 16:47:04 -550.454245 0.0037 BFGS: 203 16:47:05 -550.454245 0.0026 BFGS: 204 16:47:07 -550.454249 0.0038 BFGS: 205 16:47:08 -550.454252 0.0055 BFGS: 206 16:47:10 -550.454254 0.0049 BFGS: 207 16:47:10 -550.454254 0.0041 BFGS: 208 16:47:12 -550.454254 0.0048 BFGS: 209 16:47:12 -550.454254 0.0052 BFGS: 210 16:47:13 -550.454256 0.0052 BFGS: 211 16:47:14 -550.454260 0.0053 BFGS: 212 16:47:15 -550.454264 0.0044 BFGS: 213 16:47:15 -550.454268 0.0040 BFGS: 214 16:47:17 -550.454271 0.0039 BFGS: 215 16:47:17 -550.454271 0.0047 BFGS: 216 16:47:18 -550.454272 0.0051 BFGS: 217 16:47:19 -550.454274 0.0040 BFGS: 218 16:47:19 -550.454281 0.0039 BFGS: 219 16:47:20 -550.454290 0.0041 BFGS: 220 16:47:21 -550.454301 0.0038 BFGS: 221 16:47:22 -550.454315 0.0048 BFGS: 222 16:47:24 -550.454330 0.0046 BFGS: 223 16:47:25 -550.454344 0.0029 BFGS: 224 16:47:26 -550.454351 0.0024 BFGS: 225 16:47:27 -550.454355 0.0039 BFGS: 226 16:47:29 -550.454359 0.0050 BFGS: 227 16:47:29 -550.454365 0.0046 BFGS: 228 16:47:30 -550.454371 0.0024 BFGS: 229 16:47:31 -550.454375 0.0012 BFGS: 230 16:47:31 -550.454377 0.0017 BFGS: 231 16:47:32 -550.454377 0.0027 BFGS: 232 16:47:33 -550.454375 0.0030 BFGS: 233 16:47:33 -550.454373 0.0025 BFGS: 234 16:47:34 -550.454372 0.0016 BFGS: 235 16:47:35 -550.454374 0.0016 BFGS: 236 16:47:36 -550.454378 0.0021 BFGS: 237 16:47:37 -550.454385 0.0027 BFGS: 238 16:47:37 -550.454390 0.0023 BFGS: 239 16:47:38 -550.454393 0.0014 BFGS: 240 16:47:39 -550.454394 0.0009 BFGS: 241 16:47:40 -550.454393 0.0010 BFGS: 242 16:47:40 -550.454393 0.0011 BFGS: 243 16:47:41 -550.454395 0.0009 BFGS: 244 16:47:42 -550.454397 0.0007 BFGS: 245 16:47:42 -550.454399 0.0007 BFGS: 246 16:47:43 -550.454402 0.0007 BFGS: 247 16:47:44 -550.454403 0.0009 BFGS: 248 16:47:45 -550.454403 0.0008 BFGS: 249 16:47:47 -550.454403 0.0005 BFGS: 250 16:47:48 -550.454401 0.0006 BFGS: 251 16:47:48 -550.454400 0.0006 BFGS: 252 16:47:49 -550.454399 0.0009 BFGS: 253 16:47:50 -550.454399 0.0011 BFGS: 254 16:47:51 -550.454401 0.0010 BFGS: 255 16:47:52 -550.454403 0.0005 BFGS: 256 16:47:53 -550.454407 0.0006 BFGS: 257 16:47:53 -550.454411 0.0015 BFGS: 258 16:47:54 -550.454413 0.0024 BFGS: 259 16:47:55 -550.454412 0.0027 BFGS: 260 16:47:55 -550.454407 0.0023 BFGS: 261 16:47:56 -550.454398 0.0014 BFGS: 262 16:47:57 -550.454388 0.0010 BFGS: 263 16:47:57 -550.454383 0.0010 BFGS: 264 16:47:58 -550.454382 0.0009 BFGS: 265 16:47:58 -550.454382 0.0005 BFGS: 266 16:47:59 -550.454383 0.0005 BFGS: 267 16:47:59 -550.454383 0.0007 BFGS: 268 16:48:00 -550.454384 0.0008 BFGS: 269 16:48:00 -550.454385 0.0006 BFGS: 270 16:48:01 -550.454386 0.0003 BFGS: 271 16:48:01 -550.454387 0.0002 BFGS: 272 16:48:02 -550.454388 0.0002 BFGS: 273 16:48:02 -550.454388 0.0003 BFGS: 274 16:48:03 -550.454388 0.0003 BFGS: 275 16:48:03 -550.454387 0.0003 BFGS: 276 16:48:04 -550.454386 0.0002 BFGS: 277 16:48:05 -550.454385 0.0002 BFGS: 278 16:48:06 -550.454385 0.0002 BFGS: 279 16:48:07 -550.454385 0.0002 BFGS: 280 16:48:07 -550.454385 0.0002 BFGS: 281 16:48:07 -550.454385 0.0002 BFGS: 282 16:48:08 -550.454385 0.0002 BFGS: 283 16:48:09 -550.454384 0.0002 BFGS: 284 16:48:10 -550.454384 0.0002 BFGS: 285 16:48:10 -550.454384 0.0002 BFGS: 286 16:48:11 -550.454384 0.0002 BFGS: 287 16:48:12 -550.454384 0.0001 BFGS: 288 16:48:13 -550.454384 0.0001 BFGS: 289 16:48:14 -550.454384 0.0001 BFGS: 290 16:48:14 -550.454384 0.0001 BFGS: 291 16:48:15 -550.454384 0.0001 BFGS: 292 16:48:16 -550.454384 0.0001 BFGS: 293 16:48:17 -550.454384 0.0001 BFGS: 294 16:48:17 -550.454384 0.0001 BFGS: 295 16:48:18 -550.454384 0.0001 BFGS: 296 16:48:19 -550.454384 0.0001 BFGS: 297 16:48:19 -550.454384 0.0001 BFGS: 298 16:48:20 -550.454384 0.0001 BFGS: 299 16:48:20 -550.454384 0.0001 BFGS: 300 16:48:21 -550.454384 0.0001 BFGS: 301 16:48:22 -550.454384 0.0001 BFGS: 302 16:48:23 -550.454384 0.0001 BFGS: 303 16:48:23 -550.454384 0.0001 BFGS: 304 16:48:24 -550.454384 0.0001 BFGS: 305 16:48:25 -550.454384 0.0001 BFGS: 306 16:48:25 -550.454384 0.0001 BFGS: 307 16:48:26 -550.454384 0.0001 BFGS: 308 16:48:28 -550.454384 0.0001 BFGS: 309 16:48:28 -550.454384 0.0001 BFGS: 310 16:48:29 -550.454384 0.0001 BFGS: 311 16:48:30 -550.454384 0.0001 BFGS: 312 16:48:31 -550.454384 0.0001 BFGS: 313 16:48:31 -550.454384 0.0001 BFGS: 314 16:48:32 -550.454384 0.0001 BFGS: 315 16:48:33 -550.454384 0.0001 BFGS: 316 16:48:34 -550.454384 0.0001 BFGS: 317 16:48:34 -550.454384 0.0001 BFGS: 318 16:48:35 -550.454384 0.0001 BFGS: 319 16:48:36 -550.454384 0.0001 BFGS: 320 16:48:36 -550.454384 0.0001 BFGS: 321 16:48:37 -550.454384 0.0001 BFGS: 322 16:48:38 -550.454384 0.0001 BFGS: 323 16:48:38 -550.454384 0.0001 BFGS: 324 16:48:39 -550.454384 0.0001 BFGS: 325 16:48:39 -550.454384 0.0001 BFGS: 326 16:48:40 -550.454384 0.0001 BFGS: 327 16:48:41 -550.454384 0.0001 BFGS: 328 16:48:41 -550.454384 0.0001 BFGS: 329 16:48:42 -550.454385 0.0002 BFGS: 330 16:48:42 -550.454385 0.0002 BFGS: 331 16:48:43 -550.454386 0.0002 BFGS: 332 16:48:44 -550.454387 0.0002 BFGS: 333 16:48:45 -550.454387 0.0001 BFGS: 334 16:48:45 -550.454387 0.0000 BFGS: 335 16:48:45 -550.454387 0.0000 BFGS: 336 16:48:46 -550.454387 0.0000 BFGS: 337 16:48:47 -550.454387 0.0000 BFGS: 338 16:48:48 -550.454387 0.0000 BFGS: 339 16:48:49 -550.454387 0.0000 BFGS: 340 16:48:50 -550.454387 0.0000 BFGS: 341 16:48:50 -550.454387 0.0000 BFGS: 342 16:48:51 -550.454387 0.0000 BFGS: 343 16:48:52 -550.454387 0.0000 BFGS: 344 16:48:53 -550.454387 0.0000 BFGS: 345 16:48:54 -550.454387 0.0000 BFGS: 346 16:48:55 -550.454387 0.0000 BFGS: 347 16:48:55 -550.454387 0.0000 BFGS: 348 16:48:55 -550.454387 0.0000 BFGS: 349 16:48:56 -550.454387 0.0000 BFGS: 350 16:48:56 -550.454387 0.0000 BFGS: 351 16:48:57 -550.454387 0.0000 BFGS: 352 16:48:57 -550.454387 0.0000 BFGS: 353 16:48:58 -550.454387 0.0000 BFGS: 354 16:48:59 -550.454387 0.0000 BFGS: 355 16:49:00 -550.454387 0.0000 Minimization converged after 355 steps. Maximum force component: 5.118225721213839e-09 eV/Angstrom Maximum stress component: 4.0954279423524196e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.31965506e-01 3.03222221e-33] [0.00000000e+00 2.68034494e-01 6.49761901e-34] [3.79195972e-01 0.00000000e+00 1.81296623e-01] [6.20804028e-01 0.00000000e+00 8.18703377e-01] [5.74892442e-01 2.21112362e-33 4.00863875e-01] [4.25107558e-01 0.00000000e+00 5.99136125e-01] [9.62687288e-01 0.00000000e+00 1.04876098e-01] [3.73127122e-02 1.92271619e-33 8.95123902e-01] [6.49720783e-01 0.00000000e+00 1.19813615e-01] [3.50279217e-01 0.00000000e+00 8.80186385e-01] [3.52630328e-01 5.00000000e-01 3.98830411e-01] [6.47369672e-01 5.00000000e-01 6.01169589e-01] [7.67416773e-01 5.00000000e-01 2.68346071e-01] [2.32583227e-01 5.00000000e-01 7.31653929e-01] [7.80310411e-01 5.00000000e-01 9.32566318e-01] [2.19689589e-01 5.00000000e-01 6.74336816e-02] [5.34000180e-01 3.10555977e-01 3.77598486e-01] [4.65999820e-01 3.10555977e-01 6.22401514e-01] [4.65999820e-01 6.89444023e-01 6.22401514e-01] [5.34000180e-01 6.89444023e-01 3.77598486e-01] [7.44240168e-01 8.13675447e-01 3.07864119e-01] [2.55759832e-01 8.13675447e-01 6.92135881e-01] [2.55759832e-01 1.86324553e-01 6.92135881e-01] [7.44240168e-01 1.86324553e-01 3.07864119e-01] [1.43626472e-01 8.09451750e-01 9.85206492e-02] [8.56373528e-01 8.09451750e-01 9.01479351e-01] [8.56373528e-01 1.90548250e-01 9.01479351e-01] [1.43626472e-01 1.90548250e-01 9.85206492e-02] [3.55246160e-01 8.05371540e-01 3.29358429e-01] [6.44753840e-01 8.05371540e-01 6.70641571e-01] [6.44753840e-01 1.94628460e-01 6.70641571e-01] [3.55246160e-01 1.94628460e-01 3.29358429e-01] [2.94327885e-01 6.96110829e-01 1.82283974e-01] [7.05672115e-01 6.96110829e-01 8.17716026e-01] [7.05672115e-01 3.03889171e-01 8.17716026e-01] [2.94327885e-01 3.03889171e-01 1.82283974e-01] [5.13363420e-01 2.59414981e-01 1.73048178e-01] [4.86636580e-01 2.59414981e-01 8.26951822e-01] [4.86636580e-01 7.40585019e-01 8.26951822e-01] [5.13363420e-01 7.40585019e-01 1.73048178e-01] [7.36442932e-01 2.90864565e-01 1.40336508e-01] [2.63557068e-01 2.90864565e-01 8.59663492e-01] [2.63557068e-01 7.09135435e-01 8.59663492e-01] [7.36442932e-01 7.09135435e-01 1.40336508e-01] [9.33128131e-01 2.93662494e-01 1.84742568e-01] [6.68718693e-02 2.93662494e-01 8.15257432e-01] [6.68718693e-02 7.06337506e-01 8.15257432e-01] [9.33128131e-01 7.06337506e-01 1.84742568e-01] [6.45012188e-01 2.45005890e-01 9.99694585e-01] [3.54987812e-01 2.45005890e-01 3.05414724e-04] [3.54987812e-01 7.54994110e-01 3.05414724e-04] [6.45012188e-01 7.54994110e-01 9.99694585e-01] [3.44468813e-01 2.36031125e-01 5.08259294e-01] [6.55531187e-01 2.36031125e-01 4.91740706e-01] [6.55531187e-01 7.63968875e-01 4.91740706e-01] [3.44468813e-01 7.63968875e-01 5.08259294e-01] [6.35730384e-01 1.97469460e-01 1.07548473e-01] [3.64269616e-01 1.97469460e-01 8.92451527e-01] [3.64269616e-01 8.02530540e-01 8.92451527e-01] [6.35730384e-01 8.02530540e-01 1.07548473e-01] [3.84891748e-01 8.10639412e-01 2.16530496e-01] [6.15108252e-01 8.10639412e-01 7.83469504e-01] [6.15108252e-01 1.89360588e-01 7.83469504e-01] [3.84891748e-01 1.89360588e-01 2.16530496e-01] [3.95985831e-01 3.10009179e-01 4.03530346e-01] [6.04014169e-01 3.10009179e-01 5.96469654e-01] [6.04014169e-01 6.89990821e-01 5.96469654e-01] [3.95985831e-01 6.89990821e-01 4.03530346e-01] [6.29445690e-01 8.15998436e-01 3.93988753e-01] [3.70554310e-01 8.15998436e-01 6.06011247e-01] [3.70554310e-01 1.84001564e-01 6.06011247e-01] [6.29445690e-01 1.84001564e-01 3.93988753e-01] [7.95563049e-01 3.16560581e-01 2.24812692e-01] [2.04436951e-01 3.16560581e-01 7.75187308e-01] [2.04436951e-01 6.83439419e-01 7.75187308e-01] [7.95563049e-01 6.83439419e-01 2.24812692e-01] [1.06528977e-02 8.11572240e-01 9.73866166e-02] [9.89347102e-01 8.11572240e-01 9.02613383e-01] [9.89347102e-01 1.88427760e-01 9.02613383e-01] [1.06528977e-02 1.88427760e-01 9.73866166e-02] [7.47048239e-01 6.88472667e-01 9.12421096e-01] [2.52951761e-01 6.88472667e-01 8.75789039e-02] [2.52951761e-01 3.11527333e-01 8.75789039e-02] [7.47048239e-01 3.11527333e-01 9.12421096e-01]] cellpar = Cell([[12.066885057935655, -6.443065667469296e-19, -0.005892682934210138], [1.6533284673932356e-20, 8.013371709019358, -9.859524281924962e-18], [4.002763581943453, -1.7225928506628727e-17, 14.225508810458598]]) forces = [[-2.92946225e-31 -1.41985518e-10 1.74696709e-28] [ 2.92946225e-31 1.41985518e-10 -1.74696709e-28] [-7.12638209e-10 -4.96559825e-27 4.18494653e-09] [ 7.12638209e-10 4.96559825e-27 -4.18494653e-09] [ 2.34289878e-09 -1.40305745e-27 1.06762515e-09] [-2.34289878e-09 1.40305745e-27 -1.06762515e-09] [ 4.92469594e-10 -1.52007511e-27 1.24902155e-09] [-4.92469594e-10 1.52007511e-27 -1.24902155e-09] [ 6.92860492e-10 -1.44708810e-27 1.17893564e-09] [-6.92860492e-10 1.44708810e-27 -1.17893564e-09] [-1.74260020e-09 -1.19350012e-27 1.07680102e-09] [ 1.74260020e-09 1.19350012e-27 -1.07680102e-09] [ 1.85560183e-09 -5.80733397e-28 4.01905799e-10] [-1.85560183e-09 5.80733397e-28 -4.01905799e-10] [ 1.66480413e-09 1.72432575e-27 -1.51722351e-09] [-1.66480413e-09 -1.72432575e-27 1.51722351e-09] [ 4.89081756e-10 -8.30981967e-10 2.29012717e-09] [-4.89081756e-10 -8.30981967e-10 -2.29012717e-09] [-4.89081756e-10 8.30981967e-10 -2.29012717e-09] [ 4.89081756e-10 8.30981967e-10 2.29012717e-09] [ 1.47405126e-09 -1.28933157e-09 4.95433212e-10] [-1.47405126e-09 -1.28933157e-09 -4.95433212e-10] [-1.47405126e-09 1.28933157e-09 -4.95433212e-10] [ 1.47405126e-09 1.28933157e-09 4.95433212e-10] [-8.46641843e-10 1.00400677e-11 1.82512083e-09] [ 8.46641843e-10 1.00400677e-11 -1.82512083e-09] [ 8.46641843e-10 -1.00400677e-11 -1.82512083e-09] [-8.46641843e-10 -1.00400677e-11 1.82512083e-09] [-1.60664063e-09 1.85121991e-10 7.33201763e-10] [ 1.60664063e-09 1.85121991e-10 -7.33201763e-10] [ 1.60664063e-09 -1.85121991e-10 -7.33201763e-10] [-1.60664063e-09 -1.85121991e-10 7.33201763e-10] [-9.01085517e-10 2.84731118e-10 2.32470061e-09] [ 9.01085517e-10 2.84731118e-10 -2.32470061e-09] [ 9.01085517e-10 -2.84731118e-10 -2.32470061e-09] [-9.01085517e-10 -2.84731118e-10 2.32470061e-09] [-1.50010267e-09 -1.40093449e-09 2.73222428e-09] [ 1.50010267e-09 -1.40093449e-09 -2.73222428e-09] [ 1.50010267e-09 1.40093449e-09 -2.73222428e-09] [-1.50010267e-09 1.40093449e-09 2.73222428e-09] [ 2.24566815e-09 -2.31028867e-10 2.69489789e-09] [-2.24566815e-09 -2.31028867e-10 -2.69489789e-09] [-2.24566815e-09 2.31028867e-10 -2.69489789e-09] [ 2.24566815e-09 2.31028867e-10 2.69489789e-09] [ 1.73764022e-10 3.68119522e-10 1.65262543e-09] [-1.73764022e-10 3.68119522e-10 -1.65262543e-09] [-1.73764022e-10 -3.68119522e-10 -1.65262543e-09] [ 1.73764022e-10 -3.68119522e-10 1.65262543e-09] [ 1.84671965e-09 2.92285763e-10 -9.95510895e-10] [-1.84671965e-09 2.92285763e-10 9.95510895e-10] [-1.84671965e-09 -2.92285763e-10 9.95510895e-10] [ 1.84671965e-09 -2.92285763e-10 -9.95510895e-10] [-9.44121634e-10 9.37355876e-12 2.95343505e-10] [ 9.44121634e-10 9.37355876e-12 -2.95343505e-10] [ 9.44121634e-10 -9.37355876e-12 -2.95343505e-10] [-9.44121634e-10 -9.37355876e-12 2.95343505e-10] [-2.29514336e-09 -2.74717545e-10 -1.13656235e-09] [ 2.29514336e-09 -2.74717545e-10 1.13656235e-09] [ 2.29514336e-09 2.74717545e-10 1.13656235e-09] [-2.29514336e-09 2.74717545e-10 -1.13656235e-09] [ 4.63871965e-09 5.39814130e-10 -5.11822572e-09] [-4.63871965e-09 5.39814130e-10 5.11822572e-09] [-4.63871965e-09 -5.39814130e-10 5.11822572e-09] [ 4.63871965e-09 -5.39814130e-10 -5.11822572e-09] [ 3.16308108e-09 -8.95288886e-10 -3.48313421e-09] [-3.16308108e-09 -8.95288886e-10 3.48313421e-09] [-3.16308108e-09 8.95288886e-10 3.48313421e-09] [ 3.16308108e-09 8.95288886e-10 -3.48313421e-09] [-4.12455218e-09 1.82013358e-09 -1.59614404e-09] [ 4.12455218e-09 1.82013358e-09 1.59614404e-09] [ 4.12455218e-09 -1.82013358e-09 1.59614404e-09] [-4.12455218e-09 -1.82013358e-09 -1.59614404e-09] [-3.69648050e-09 1.32457910e-09 -4.02613105e-09] [ 3.69648050e-09 1.32457910e-09 4.02613105e-09] [ 3.69648050e-09 -1.32457910e-09 4.02613105e-09] [-3.69648050e-09 -1.32457910e-09 -4.02613105e-09] [ 1.42935112e-10 8.27102618e-10 -2.05156523e-09] [-1.42935112e-10 8.27102618e-10 2.05156523e-09] [-1.42935112e-10 -8.27102618e-10 2.05156523e-09] [ 1.42935112e-10 -8.27102618e-10 -2.05156523e-09] [-2.88094591e-09 -1.71913992e-12 4.45370297e-09] [ 2.88094591e-09 -1.71913992e-12 -4.45370297e-09] [ 2.88094591e-09 1.71913992e-12 -4.45370297e-09] [-2.88094591e-09 1.71913992e-12 4.45370297e-09]] stress = [ 2.95370916e-11 4.09542794e-11 2.29324019e-11 -1.88112589e-32 2.50891938e-12 -2.65085958e-32] energy per atom = -6.457021790775558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0