element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_mC54_8_3a3b_9a3b_3a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4033', '0.57759628', '0.9657188', '133.753', '0.031650806', '0.32071133', '0.95983675', '0.67801923', '0.51343087', '0.0096214455', '0.30149763', '0.45131852', '0.0029943997', '0.50513678', '0.91803675', '0.063256047', '0.64162026', '0.27463756', '0.87194075', '0.81133456', '0.69049868', '0.52955215', '0.76655934', '0.14870021', '0.26134485', '0.89145177', '0.34970353', '0.71183554', '0.43069994', '0.64531127', '0.56161965', '0.34066414', '0.00018156839', '0.99974051', '0.75645761', '0.24119291', '0.012256696', '0.80375968', '0.77409786', '0.31855953', '0.19739195', '0.23939895', '0.67601528', '0.60310106', '0.68778974', '0.058897812', '0.95774636', '0.31250488', '0.28009789', '0.038285454', '0.31240887', '0.71292727'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.1650806e-02 0.0000000e+00 3.2071133e-01] [9.5983675e-01 0.0000000e+00 6.7801923e-01] [5.1343087e-01 0.0000000e+00 9.6214455e-03] [7.5645761e-01 2.4119291e-01 1.2256696e-02] [8.0375968e-01 7.7409786e-01 3.1855953e-01] [1.9739195e-01 2.3939895e-01 6.7601528e-01] [3.0149763e-01 0.0000000e+00 4.5131852e-01] [2.9943997e-03 0.0000000e+00 5.0513678e-01] [9.1803675e-01 0.0000000e+00 6.3256047e-02] [6.4162026e-01 0.0000000e+00 2.7463756e-01] [8.7194075e-01 0.0000000e+00 8.1133456e-01] [6.9049868e-01 0.0000000e+00 5.2955215e-01] [7.6655934e-01 0.0000000e+00 1.4870021e-01] [2.6134485e-01 0.0000000e+00 8.9145177e-01] [3.4970353e-01 0.0000000e+00 7.1183554e-01] [6.0310106e-01 6.8778974e-01 5.8897812e-02] [9.5774636e-01 3.1250488e-01 2.8009789e-01] [3.8285454e-02 3.1240887e-01 7.1292727e-01] [4.3069994e-01 0.0000000e+00 6.4531127e-01] [5.6161965e-01 0.0000000e+00 3.4066414e-01] [1.8156839e-04 0.0000000e+00 9.9974051e-01]] spacegroup = 8 cell = [[12.4033, 0, 0], [0, 7.1641, 0], [-8.2834655684532, 0, 8.6521140645654]] ========================================= Step Time Energy fmax BFGS: 0 14:17:10 -223.476951 30.9689 BFGS: 1 14:17:10 -240.106329 13.0593 BFGS: 2 14:17:11 -244.345599 21.4925 BFGS: 3 14:17:11 -250.309716 7.6406 BFGS: 4 14:17:11 -253.193213 7.3788 BFGS: 5 14:17:11 -254.829051 3.3065 BFGS: 6 14:17:12 -255.603541 2.7131 BFGS: 7 14:17:12 -256.196107 2.3547 BFGS: 8 14:17:12 -256.740758 2.2359 BFGS: 9 14:17:13 -257.309255 2.2775 BFGS: 10 14:17:13 -257.921175 2.3244 BFGS: 11 14:17:13 -258.568415 2.3842 BFGS: 12 14:17:14 -259.229099 2.4491 BFGS: 13 14:17:14 -259.998777 2.9737 BFGS: 14 14:17:15 -261.085408 4.0671 BFGS: 15 14:17:15 -261.993274 6.8581 BFGS: 16 14:17:15 -263.298491 3.5160 BFGS: 17 14:17:16 -264.146910 3.7225 BFGS: 18 14:17:16 -265.063643 4.8646 BFGS: 19 14:17:16 -265.602190 7.8863 BFGS: 20 14:17:16 -266.296579 7.8947 BFGS: 21 14:17:16 -266.958168 7.8171 BFGS: 22 14:17:17 -267.595121 6.3169 BFGS: 23 14:17:17 -268.116491 6.0262 BFGS: 24 14:17:17 -268.510041 5.3406 BFGS: 25 14:17:17 -268.846091 4.5487 BFGS: 26 14:17:17 -269.199309 4.4630 BFGS: 27 14:17:18 -269.522160 1.9542 BFGS: 28 14:17:18 -269.738921 1.3966 BFGS: 29 14:17:18 -269.906084 1.0887 BFGS: 30 14:17:19 -270.054216 1.6247 BFGS: 31 14:17:19 -270.198019 1.7639 BFGS: 32 14:17:20 -270.338493 1.8825 BFGS: 33 14:17:20 -270.476682 1.9943 BFGS: 34 14:17:21 -270.612691 2.0836 BFGS: 35 14:17:21 -270.747407 2.1162 BFGS: 36 14:17:22 -270.881654 2.1314 BFGS: 37 14:17:22 -271.016529 2.1295 BFGS: 38 14:17:23 -271.153154 2.1190 BFGS: 39 14:17:24 -271.291102 2.1022 BFGS: 40 14:17:24 -271.431715 2.0850 BFGS: 41 14:17:25 -271.574472 2.0658 BFGS: 42 14:17:26 -271.719008 2.0442 BFGS: 43 14:17:27 -271.864808 2.0211 BFGS: 44 14:17:27 -272.011314 1.9953 BFGS: 45 14:17:27 -272.157714 1.9678 BFGS: 46 14:17:28 -272.303696 1.9344 BFGS: 47 14:17:28 -272.448511 1.8970 BFGS: 48 14:17:29 -272.591920 1.9901 BFGS: 49 14:17:29 -272.733660 2.0845 BFGS: 50 14:17:30 -272.873266 2.1781 BFGS: 51 14:17:30 -273.011100 2.2714 BFGS: 52 14:17:31 -273.146810 2.3912 BFGS: 53 14:17:31 -273.280482 2.5403 BFGS: 54 14:17:32 -273.412355 2.6902 BFGS: 55 14:17:33 -273.542219 2.8403 BFGS: 56 14:17:33 -273.670118 2.9904 BFGS: 57 14:17:34 -273.796254 3.1486 BFGS: 58 14:17:34 -273.920336 3.2952 BFGS: 59 14:17:35 -274.042435 3.4418 BFGS: 60 14:17:35 -274.162895 3.5987 BFGS: 61 14:17:36 -274.281553 3.7393 BFGS: 62 14:17:37 -274.398912 3.8802 BFGS: 63 14:17:37 -274.515216 4.0198 BFGS: 64 14:17:38 -274.630623 4.1569 BFGS: 65 14:17:38 -274.745692 4.2921 BFGS: 66 14:17:38 -274.860547 4.4243 BFGS: 67 14:17:39 -274.975702 4.5541 BFGS: 68 14:17:39 -275.091362 4.7469 BFGS: 69 14:17:40 -275.208011 4.9670 BFGS: 70 14:17:41 -275.325769 5.1864 BFGS: 71 14:17:41 -275.445084 5.4059 BFGS: 72 14:17:41 -275.566193 5.6251 BFGS: 73 14:17:41 -275.689229 5.8444 BFGS: 74 14:17:42 -275.814392 6.0631 BFGS: 75 14:17:42 -275.941869 6.2833 BFGS: 76 14:17:42 -276.071710 6.5017 BFGS: 77 14:17:43 -276.203431 6.7197 BFGS: 78 14:17:44 -276.336798 6.9410 BFGS: 79 14:17:44 -276.472472 7.1662 BFGS: 80 14:17:44 -276.609443 7.3884 BFGS: 81 14:17:45 -276.748405 7.6165 BFGS: 82 14:17:46 -276.888942 7.8427 BFGS: 83 14:17:46 -277.031491 8.0743 BFGS: 84 14:17:47 -277.175240 8.3028 BFGS: 85 14:17:47 -277.320755 8.5374 BFGS: 86 14:17:48 -277.467630 8.7696 BFGS: 87 14:17:48 -277.616004 9.0081 BFGS: 88 14:17:49 -277.765784 9.2440 BFGS: 89 14:17:49 -277.917007 9.4861 BFGS: 90 14:17:50 -278.069679 9.7265 BFGS: 91 14:17:50 -278.223807 9.9738 BFGS: 92 14:17:51 -278.379454 10.2212 BFGS: 93 14:17:51 -278.536912 10.4728 BFGS: 94 14:17:52 -278.695770 10.7271 BFGS: 95 14:17:52 -278.856125 10.9892 BFGS: 96 14:17:52 -279.017834 11.2540 BFGS: 97 14:17:53 -279.181198 11.5271 BFGS: 98 14:17:53 -279.345678 11.8031 BFGS: 99 14:17:54 -279.511423 12.0895 BFGS: 100 14:17:55 -279.678063 12.3826 BFGS: 101 14:17:55 -279.845487 12.6854 BFGS: 102 14:17:55 -280.014144 12.9909 BFGS: 103 14:17:56 -280.182468 13.3219 BFGS: 104 14:17:57 -280.351645 13.6461 BFGS: 105 14:17:57 -280.520280 13.9882 BFGS: 106 14:17:57 -280.691356 14.3266 BFGS: 107 14:17:57 -280.865625 14.6648 BFGS: 108 14:17:58 -281.054899 14.9859 BFGS: 109 14:17:58 -281.262787 15.2626 BFGS: 110 14:17:59 -281.513614 15.5080 BFGS: 111 14:17:59 -281.788781 15.7010 BFGS: 112 14:18:00 -282.094109 15.8747 BFGS: 113 14:18:00 -282.379197 16.0327 BFGS: 114 14:18:00 -283.202464 15.3272 BFGS: 115 14:18:01 -284.044224 14.6782 BFGS: 116 14:18:01 -285.000352 14.1959 BFGS: 117 14:18:01 -286.135956 13.6325 BFGS: 118 14:18:02 -287.478583 13.0791 BFGS: 119 14:18:02 -289.103186 13.4454 BFGS: 120 14:18:03 -290.976008 15.2343 BFGS: 121 14:18:03 -293.064729 16.2920 BFGS: 122 14:18:03 -295.139084 15.8031 BFGS: 123 14:18:04 -296.999099 14.6687 BFGS: 124 14:18:04 -298.538319 14.6578 BFGS: 125 14:18:05 -300.000095 13.9788 BFGS: 126 14:18:05 -301.528610 14.1503 BFGS: 127 14:18:06 -303.171184 12.8235 BFGS: 128 14:18:06 -304.916891 12.5153 BFGS: 129 14:18:07 -306.741584 11.9631 BFGS: 130 14:18:07 -308.534597 11.5530 BFGS: 131 14:18:07 -310.177485 11.5550 BFGS: 132 14:18:07 -311.580055 11.5126 BFGS: 133 14:18:08 -312.866202 11.3813 BFGS: 134 14:18:08 -314.117230 11.1772 BFGS: 135 14:18:09 -315.364916 10.9353 BFGS: 136 14:18:09 -316.618947 10.6648 BFGS: 137 14:18:09 -317.890970 10.3867 BFGS: 138 14:18:10 -319.148823 10.1003 BFGS: 139 14:18:11 -320.392102 9.8078 BFGS: 140 14:18:11 -321.593121 9.5260 BFGS: 141 14:18:12 -322.740708 9.2203 BFGS: 142 14:18:12 -323.847546 8.9368 BFGS: 143 14:18:13 -324.893672 8.6156 BFGS: 144 14:18:14 -325.917159 8.3374 BFGS: 145 14:18:14 -326.873942 7.9850 BFGS: 146 14:18:15 -327.864835 7.7214 BFGS: 147 14:18:15 -328.807702 7.2940 BFGS: 148 14:18:15 -329.764763 7.0961 BFGS: 149 14:18:16 -330.625423 6.6342 BFGS: 150 14:18:17 -331.398663 6.1527 BFGS: 151 14:18:17 -332.071738 5.7367 BFGS: 152 14:18:17 -332.715340 5.3320 BFGS: 153 14:18:18 -333.326149 4.9711 BFGS: 154 14:18:19 -333.932271 4.6084 BFGS: 155 14:18:19 -334.540657 4.2548 BFGS: 156 14:18:20 -335.163691 3.8791 BFGS: 157 14:18:20 -335.798800 4.2224 BFGS: 158 14:18:21 -336.436609 4.5762 BFGS: 159 14:18:21 -337.074270 4.9345 BFGS: 160 14:18:22 -337.707550 5.2897 BFGS: 161 14:18:22 -338.333119 5.6718 BFGS: 162 14:18:22 -338.942955 6.1580 BFGS: 163 14:18:22 -339.531200 6.5809 BFGS: 164 14:18:23 -340.094480 6.8743 BFGS: 165 14:18:23 -340.635959 7.2482 BFGS: 166 14:18:24 -341.169819 7.6520 BFGS: 167 14:18:24 -341.694132 7.9190 BFGS: 168 14:18:24 -342.224013 7.8615 BFGS: 169 14:18:25 -342.739651 7.4233 BFGS: 170 14:18:25 -343.225724 6.5128 BFGS: 171 14:18:26 -343.690057 6.0316 BFGS: 172 14:18:26 -344.174206 5.5228 BFGS: 173 14:18:26 -344.646465 5.6550 BFGS: 174 14:18:27 -345.157513 5.2797 BFGS: 175 14:18:27 -345.681541 5.1260 BFGS: 176 14:18:27 -346.220947 4.8131 BFGS: 177 14:18:28 -346.699498 4.5680 BFGS: 178 14:18:28 -347.124763 4.3178 BFGS: 179 14:18:28 -347.501754 4.0890 BFGS: 180 14:18:29 -347.851350 4.0486 BFGS: 181 14:18:30 -348.176667 4.1854 BFGS: 182 14:18:30 -348.485702 4.2601 BFGS: 183 14:18:31 -348.780720 4.3078 BFGS: 184 14:18:31 -349.064670 4.3176 BFGS: 185 14:18:32 -349.338504 4.2995 BFGS: 186 14:18:33 -349.604124 4.2541 BFGS: 187 14:18:34 -349.861271 4.1858 BFGS: 188 14:18:34 -350.111554 4.0953 BFGS: 189 14:18:35 -350.353883 3.9810 BFGS: 190 14:18:36 -350.589745 3.8589 BFGS: 191 14:18:36 -350.817526 3.7159 BFGS: 192 14:18:37 -351.038922 3.5641 BFGS: 193 14:18:38 -351.251836 3.3909 BFGS: 194 14:18:38 -351.459522 3.2219 BFGS: 195 14:18:38 -351.656110 3.0186 BFGS: 196 14:18:38 -351.849626 2.8409 BFGS: 197 14:18:39 -352.028848 2.6154 BFGS: 198 14:18:39 -352.205528 2.4252 BFGS: 199 14:18:40 -352.369924 2.2003 BFGS: 200 14:18:40 -352.528975 2.1377 BFGS: 201 14:18:41 -352.679155 2.1177 BFGS: 202 14:18:42 -352.822329 2.0945 BFGS: 203 14:18:42 -352.957749 2.1225 BFGS: 204 14:18:43 -353.085928 2.1754 BFGS: 205 14:18:44 -353.207038 2.2116 BFGS: 206 14:18:44 -353.321672 2.2501 BFGS: 207 14:18:45 -353.429941 2.2788 BFGS: 208 14:18:45 -353.532806 2.3066 BFGS: 209 14:18:46 -353.630570 2.3301 BFGS: 210 14:18:46 -353.723947 2.3518 BFGS: 211 14:18:47 -353.813266 2.3683 BFGS: 212 14:18:48 -353.899168 2.3860 BFGS: 213 14:18:48 -353.982242 2.4004 BFGS: 214 14:18:49 -354.063036 2.4152 BFGS: 215 14:18:49 -354.142047 2.4273 BFGS: 216 14:18:50 -354.219856 2.4410 BFGS: 217 14:18:50 -354.296807 2.4515 BFGS: 218 14:18:50 -354.373416 2.4658 BFGS: 219 14:18:51 -354.450018 2.4774 BFGS: 220 14:18:51 -354.526885 2.4950 BFGS: 221 14:18:52 -354.604285 2.5087 BFGS: 222 14:18:52 -354.682399 2.5276 BFGS: 223 14:18:52 -354.761544 2.5446 BFGS: 224 14:18:53 -354.841811 2.5661 BFGS: 225 14:18:53 -354.923379 2.5880 BFGS: 226 14:18:53 -355.006044 2.6116 BFGS: 227 14:18:54 -355.090451 2.6341 BFGS: 228 14:18:54 -355.176200 2.6559 BFGS: 229 14:18:54 -355.263619 2.6849 BFGS: 230 14:18:55 -355.352598 2.7077 BFGS: 231 14:18:55 -355.442745 2.7369 BFGS: 232 14:18:56 -355.533760 2.7624 BFGS: 233 14:18:57 -355.625415 2.7941 BFGS: 234 14:18:57 -355.717348 2.8246 BFGS: 235 14:18:57 -355.810053 2.8654 BFGS: 236 14:18:58 -355.903986 2.8945 BFGS: 237 14:18:59 -356.000484 2.9451 BFGS: 238 14:19:00 -356.099856 2.9588 BFGS: 239 14:19:00 -356.204801 3.0483 BFGS: 240 14:19:00 -356.314629 2.9246 BFGS: 241 14:19:00 -356.424732 3.0646 BFGS: 242 14:19:01 -356.536032 3.2462 BFGS: 243 14:19:01 -356.649160 3.4286 BFGS: 244 14:19:02 -356.765692 3.6221 BFGS: 245 14:19:02 -356.887967 3.8125 BFGS: 246 14:19:03 -357.018518 4.0181 BFGS: 247 14:19:03 -357.161573 4.2278 BFGS: 248 14:19:04 -357.322977 4.4528 BFGS: 249 14:19:04 -357.512279 4.6969 BFGS: 250 14:19:05 -357.742053 4.9688 BFGS: 251 14:19:05 -358.026799 5.9473 BFGS: 252 14:19:05 -358.363733 7.0031 BFGS: 253 14:19:05 -358.691903 7.9653 BFGS: 254 14:19:05 -358.921698 8.6941 BFGS: 255 14:19:06 -359.067551 9.0524 BFGS: 256 14:19:06 -359.201316 9.2600 BFGS: 257 14:19:06 -359.334630 9.4099 BFGS: 258 14:19:07 -359.464448 9.5660 BFGS: 259 14:19:07 -359.591573 9.6769 BFGS: 260 14:19:08 -359.716864 9.8181 BFGS: 261 14:19:08 -359.842148 9.9024 BFGS: 262 14:19:08 -359.968116 10.0354 BFGS: 263 14:19:09 -360.096370 10.1000 BFGS: 264 14:19:09 -360.227190 10.2270 BFGS: 265 14:19:10 -360.361682 10.2935 BFGS: 266 14:19:10 -360.499362 10.4042 BFGS: 267 14:19:10 -360.640229 10.4881 BFGS: 268 14:19:11 -360.783684 10.5854 BFGS: 269 14:19:11 -360.928384 10.6769 BFGS: 270 14:19:11 -361.075543 10.7754 BFGS: 271 14:19:12 -361.222999 10.8781 BFGS: 272 14:19:12 -361.386059 10.9444 BFGS: 273 14:19:13 -361.549224 10.9932 BFGS: 274 14:19:13 -361.712621 11.0397 BFGS: 275 14:19:14 -361.878912 11.0861 BFGS: 276 14:19:14 -362.050944 11.1399 BFGS: 277 14:19:15 -362.231246 11.5724 BFGS: 278 14:19:16 -362.424272 12.0737 BFGS: 279 14:19:16 -362.634212 12.6015 BFGS: 280 14:19:17 -362.867897 13.1666 BFGS: 281 14:19:17 -363.135127 13.7698 BFGS: 282 14:19:18 -363.451567 14.4364 BFGS: 283 14:19:18 -363.842013 15.1629 BFGS: 284 14:19:19 -364.358987 16.0523 BFGS: 285 14:19:20 -365.070801 17.0450 BFGS: 286 14:19:20 -365.969067 18.4398 BFGS: 287 14:19:21 -366.930388 19.3380 BFGS: 288 14:19:21 -367.677085 19.0590 BFGS: 289 14:19:22 -368.450419 20.9595 BFGS: 290 14:19:22 -369.413572 23.4312 BFGS: 291 14:19:23 -370.410268 23.6415 BFGS: 292 14:19:23 -371.505537 24.5930 BFGS: 293 14:19:23 -372.626166 25.3523 BFGS: 294 14:19:24 -373.745092 26.0372 BFGS: 295 14:19:24 -374.837507 26.6039 BFGS: 296 14:19:25 -375.884069 26.9136 BFGS: 297 14:19:25 -376.863847 26.9398 BFGS: 298 14:19:26 -377.763952 26.4854 BFGS: 299 14:19:26 -378.590307 25.7353 BFGS: 300 14:19:26 -379.359491 24.4817 BFGS: 301 14:19:27 -380.114890 23.0714 BFGS: 302 14:19:27 -380.885544 23.3153 BFGS: 303 14:19:28 -381.712959 24.9728 BFGS: 304 14:19:28 -382.574744 26.3923 BFGS: 305 14:19:28 -383.454151 27.7981 BFGS: 306 14:19:29 -384.301180 29.1844 BFGS: 307 14:19:30 -385.069429 31.0376 BFGS: 308 14:19:30 -385.769324 33.1681 BFGS: 309 14:19:30 -386.575251 35.7694 BFGS: 310 14:19:31 -387.479877 37.4076 BFGS: 311 14:19:31 -388.498856 39.7198 BFGS: 312 14:19:31 -389.517392 41.5239 BFGS: 313 14:19:32 -390.528446 43.4908 BFGS: 314 14:19:33 -391.346625 42.8744 BFGS: 315 14:19:33 -392.150221 43.1092 BFGS: 316 14:19:33 -392.792265 39.5980 BFGS: 317 14:19:34 -393.584449 36.3291 BFGS: 318 14:19:34 -394.498195 33.7722 BFGS: 319 14:19:35 -395.444011 29.8701 BFGS: 320 14:19:35 -396.555129 27.5980 BFGS: 321 14:19:35 -397.682098 24.2559 BFGS: 322 14:19:36 -398.880515 21.5715 BFGS: 323 14:19:36 -400.007996 19.0607 BFGS: 324 14:19:37 -401.154247 16.7069 BFGS: 325 14:19:37 -402.235407 14.6898 BFGS: 326 14:19:38 -403.348318 13.7739 BFGS: 327 14:19:38 -404.426341 13.9194 BFGS: 328 14:19:39 -405.525749 14.0323 BFGS: 329 14:19:39 -406.613972 14.1884 BFGS: 330 14:19:39 -407.712269 14.3397 BFGS: 331 14:19:40 -408.807371 14.5229 BFGS: 332 14:19:40 -409.927454 14.7015 BFGS: 333 14:19:41 -411.083226 14.8951 BFGS: 334 14:19:41 -412.218936 15.0228 BFGS: 335 14:19:42 -413.339856 15.0686 BFGS: 336 14:19:42 -414.432195 15.0352 BFGS: 337 14:19:42 -415.498061 14.9016 BFGS: 338 14:19:43 -416.470435 15.0768 BFGS: 339 14:19:43 -417.362059 15.8844 BFGS: 340 14:19:44 -418.175267 16.2307 BFGS: 341 14:19:44 -418.939635 16.6601 BFGS: 342 14:19:45 -419.649027 16.6875 BFGS: 343 14:19:45 -420.335449 16.8500 BFGS: 344 14:19:46 -420.989506 16.6186 BFGS: 345 14:19:46 -421.631506 16.5763 BFGS: 346 14:19:47 -422.257804 16.1767 BFGS: 347 14:19:47 -422.879777 16.0118 BFGS: 348 14:19:48 -423.491649 15.4951 BFGS: 349 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0.5783 BFGS: 1742 14:29:25 -534.512180 0.5702 BFGS: 1743 14:29:25 -534.513327 0.5595 BFGS: 1744 14:29:25 -534.514441 0.5491 BFGS: 1745 14:29:25 -534.515526 0.5384 BFGS: 1746 14:29:25 -534.516577 0.5278 BFGS: 1747 14:29:25 -534.517592 0.5170 BFGS: 1748 14:29:26 -534.518578 0.5060 BFGS: 1749 14:29:26 -534.519527 0.4948 BFGS: 1750 14:29:26 -534.520442 0.4834 BFGS: 1751 14:29:26 -534.521343 0.4731 BFGS: 1752 14:29:27 -534.522182 0.4625 BFGS: 1753 14:29:27 -534.522984 0.4545 BFGS: 1754 14:29:27 -534.523757 0.4469 BFGS: 1755 14:29:28 -534.524486 0.4391 BFGS: 1756 14:29:29 -534.525189 0.4312 BFGS: 1757 14:29:29 -534.525847 0.4235 BFGS: 1758 14:29:29 -534.526466 0.4153 BFGS: 1759 14:29:30 -534.527043 0.4073 BFGS: 1760 14:29:30 -534.527585 0.3991 BFGS: 1761 14:29:31 -534.528090 0.3909 BFGS: 1762 14:29:31 -534.528555 0.3827 BFGS: 1763 14:29:32 -534.528989 0.3744 BFGS: 1764 14:29:32 -534.529382 0.3660 BFGS: 1765 14:29:33 -534.529736 0.3594 BFGS: 1766 14:29:33 -534.530051 0.3685 BFGS: 1767 14:29:33 -534.530330 0.3787 BFGS: 1768 14:29:34 -534.530564 0.3880 BFGS: 1769 14:29:34 -534.530762 0.3991 BFGS: 1770 14:29:35 -534.530921 0.4108 BFGS: 1771 14:29:35 -534.531043 0.4232 BFGS: 1772 14:29:36 -534.531134 0.4379 BFGS: 1773 14:29:36 -534.531202 0.4533 BFGS: 1774 14:29:36 -534.531274 0.4665 BFGS: 1775 14:29:36 -534.531500 0.4990 BFGS: 1776 14:29:36 -534.531811 0.5254 BFGS: 1777 14:29:37 -534.532026 0.5260 BFGS: 1778 14:29:37 -534.532216 0.5153 BFGS: 1779 14:29:37 -534.532393 0.4981 BFGS: 1780 14:29:38 -534.532556 0.4774 BFGS: 1781 14:29:38 -534.532717 0.4501 BFGS: 1782 14:29:38 -534.532893 0.4091 BFGS: 1783 14:29:39 -534.533057 0.3767 BFGS: 1784 14:29:39 -534.533240 0.3569 BFGS: 1785 14:29:39 -534.533373 0.3595 BFGS: 1786 14:29:40 -534.533449 0.3731 BFGS: 1787 14:29:41 -534.533493 0.3939 BFGS: 1788 14:29:41 -534.533510 0.4070 BFGS: 1789 14:29:42 -534.533528 0.4242 BFGS: 1790 14:29:43 -534.533541 0.4330 BFGS: 1791 14:29:43 -534.533548 0.4351 BFGS: 1792 14:29:44 -534.533552 0.4340 BFGS: 1793 14:29:44 -534.533554 0.4324 BFGS: 1794 14:29:45 -534.533555 0.4312 BFGS: 1795 14:29:45 -534.533556 0.4321 BFGS: 1796 14:29:46 -534.533557 0.4364 BFGS: 1797 14:29:47 -534.533557 0.4365 BFGS: 1798 14:29:48 -534.533557 0.4362 BFGS: 1799 14:29:49 -534.533558 0.4364 BFGS: 1800 14:29:49 -534.533558 0.4363 BFGS: 1801 14:29:49 -534.533559 0.4357 BFGS: 1802 14:29:50 -534.533562 0.4340 BFGS: 1803 14:29:50 -534.533566 0.4311 BFGS: 1804 14:29:51 -534.533573 0.4303 BFGS: 1805 14:29:51 -534.533773 0.4104 BFGS: 1806 14:29:52 -534.534045 0.3907 BFGS: 1807 14:29:52 -534.534565 0.4079 BFGS: 1808 14:29:53 -534.536051 0.4421 BFGS: 1809 14:29:53 -534.539676 0.4887 BFGS: 1810 14:29:53 -534.546838 0.5651 BFGS: 1811 14:29:53 -534.551104 0.5872 BFGS: 1812 14:29:54 -534.555014 0.5931 BFGS: 1813 14:29:54 -534.558620 0.5916 BFGS: 1814 14:29:55 -534.561342 0.5878 BFGS: 1815 14:29:55 -534.564786 0.5793 BFGS: 1816 14:29:55 -534.568318 0.5680 BFGS: 1817 14:29:56 -534.571748 0.5555 BFGS: 1818 14:29:56 -534.574959 0.5428 BFGS: 1819 14:29:56 -534.578134 0.5310 BFGS: 1820 14:29:56 -534.581563 0.5165 BFGS: 1821 14:29:57 -534.584697 0.5014 BFGS: 1822 14:29:57 -534.587922 0.4850 BFGS: 1823 14:29:57 -534.590695 0.4707 BFGS: 1824 14:29:58 -534.593616 0.4541 BFGS: 1825 14:29:58 -534.596391 0.4380 BFGS: 1826 14:29:58 -534.602520 0.3862 BFGS: 1827 14:29:59 -534.604866 0.3724 BFGS: 1828 14:29:59 -534.607029 0.3579 BFGS: 1829 14:29:59 -534.609037 0.3441 BFGS: 1830 14:30:00 -534.611101 0.3287 BFGS: 1831 14:30:00 -534.613152 0.3127 BFGS: 1832 14:30:00 -534.614990 0.2982 BFGS: 1833 14:30:01 -534.616901 0.2813 BFGS: 1834 14:30:01 -534.618419 0.2689 BFGS: 1835 14:30:01 -534.619932 0.2546 BFGS: 1836 14:30:02 -534.621349 0.2407 BFGS: 1837 14:30:02 -534.622909 0.2224 BFGS: 1838 14:30:02 -534.624172 0.2086 BFGS: 1839 14:30:02 -534.625424 0.1925 BFGS: 1840 14:30:03 -534.626499 0.1787 BFGS: 1841 14:30:03 -534.627544 0.1629 BFGS: 1842 14:30:04 -534.628593 0.1446 BFGS: 1843 14:30:04 -534.629465 0.1291 BFGS: 1844 14:30:04 -534.630277 0.1114 BFGS: 1845 14:30:05 -534.630947 0.0959 BFGS: 1846 14:30:05 -534.631477 0.0824 BFGS: 1847 14:30:06 -534.631951 0.0660 BFGS: 1848 14:30:06 -534.632311 0.0511 BFGS: 1849 14:30:06 -534.632580 0.0355 BFGS: 1850 14:30:07 -534.632748 0.0206 BFGS: 1851 14:30:07 -534.632825 0.0031 BFGS: 1852 14:30:08 -534.632827 0.0040 BFGS: 1853 14:30:08 -534.632827 0.0014 BFGS: 1854 14:30:08 -534.632827 0.0007 BFGS: 1855 14:30:09 -534.632827 0.0001 BFGS: 1856 14:30:09 -534.632827 0.0001 BFGS: 1857 14:30:09 -534.632827 0.0000 BFGS: 1858 14:30:09 -534.632827 0.0000 BFGS: 1859 14:30:10 -534.632827 0.0000 BFGS: 1860 14:30:10 -534.632827 0.0000 BFGS: 1861 14:30:11 -534.632827 0.0000 BFGS: 1862 14:30:11 -534.632827 0.0000 BFGS: 1863 14:30:11 -534.632827 0.0000 BFGS: 1864 14:30:12 -534.632827 0.0000 BFGS: 1865 14:30:12 -534.632827 0.0000 Minimization converged after 1865 steps. Maximum force component: 9.849915530673988e-09 eV/Angstrom Maximum stress component: 1.1509082267315397e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[5.90163309e-01 0.00000000e+00 3.07121075e-01] [9.01633087e-02 5.00000000e-01 3.07121075e-01] [4.34281571e-01 1.31712840e-31 4.73479431e-01] [9.34281571e-01 5.00000000e-01 4.73479431e-01] [2.02472055e-02 2.15775302e-32 9.60413429e-01] [5.20247205e-01 5.00000000e-01 9.60413429e-01] [2.27599715e-01 2.71876306e-01 9.12528783e-01] [2.27599715e-01 7.28123694e-01 9.12528783e-01] [7.27599715e-01 7.71876306e-01 9.12528783e-01] [7.27599715e-01 2.28123694e-01 9.12528783e-01] [2.92320439e-01 7.25841878e-01 2.16443491e-01] [2.92320439e-01 2.74158122e-01 2.16443491e-01] [7.92320439e-01 2.25841878e-01 2.16443491e-01] [7.92320439e-01 7.74158122e-01 2.16443491e-01] [7.56319396e-01 2.01094902e-01 6.55895149e-01] [7.56319396e-01 7.98905098e-01 6.55895149e-01] [2.56319396e-01 7.01094902e-01 6.55895149e-01] [2.56319396e-01 2.98905098e-01 6.55895149e-01] [1.58539440e-01 4.94485066e-33 5.74557371e-01] [6.58539440e-01 5.00000000e-01 5.74557371e-01] [3.19616224e-01 4.40541241e-32 8.03384481e-02] [8.19616224e-01 5.00000000e-01 8.03384481e-02] [2.28352692e-01 1.06988587e-31 7.77258341e-01] [7.28352692e-01 5.00000000e-01 7.77258341e-01] [9.00759649e-01 1.25868926e-32 1.13009839e-01] [4.00759649e-01 5.00000000e-01 1.13009839e-01] [3.27625863e-01 8.99063757e-34 6.35429188e-01] [8.27625863e-01 5.00000000e-01 6.35429188e-01] [2.18579347e-01 8.09157381e-32 4.92580037e-01] [7.18579347e-01 5.00000000e-01 4.92580037e-01] [8.88313255e-02 0.00000000e+00 6.47979499e-01] [5.88831325e-01 5.00000000e-01 6.47979499e-01] [9.38195622e-01 8.74339504e-32 6.32313850e-01] [4.38195622e-01 5.00000000e-01 6.32313850e-01] [8.03694835e-02 1.08112417e-31 7.63081060e-01] [5.80369484e-01 5.00000000e-01 7.63081060e-01] [9.73415827e-01 5.96775985e-01 6.95470171e-01] [9.73415827e-01 4.03224015e-01 6.95470171e-01] [4.73415827e-01 9.67759853e-02 6.95470171e-01] [4.73415827e-01 9.03224015e-01 6.95470171e-01] [5.79825797e-01 4.02434660e-01 4.48544230e-01] [5.79825797e-01 5.97565340e-01 4.48544230e-01] [7.98257970e-02 9.02434660e-01 4.48544230e-01] [7.98257970e-02 9.75653396e-02 4.48544230e-01] [5.32828161e-01 3.43028412e-01 6.74509322e-01] [5.32828161e-01 6.56971588e-01 6.74509322e-01] [3.28281612e-02 8.43028412e-01 6.74509322e-01] [3.28281612e-02 1.56971588e-01 6.74509322e-01] [9.24882617e-01 0.00000000e+00 4.67999152e-01] [4.24882617e-01 5.00000000e-01 4.67999152e-01] [7.93237329e-02 1.69923050e-31 2.98886180e-01] [5.79323733e-01 5.00000000e-01 2.98886180e-01] [4.40568676e-01 2.31508917e-32 8.29327499e-01] [9.40568676e-01 5.00000000e-01 8.29327499e-01]] cellpar = Cell([[8.293626612618658, -1.3921149329447306e-16, -4.597915708353792], [1.396669346468024e-16, 6.854881840104595, 2.948495248629803e-17], [-0.9762492603348087, 5.285386858593263e-17, 10.858977068365299]]) forces = [[-7.46547057e-09 1.13865078e-25 9.00482477e-10] [-7.46547057e-09 1.13865078e-25 9.00482477e-10] [ 4.73892676e-09 -5.96312750e-26 3.00690360e-09] [ 4.73892676e-09 -5.96312750e-26 3.00690360e-09] [-7.56406158e-09 1.37082708e-25 7.05594394e-09] [-7.56406158e-09 1.37082708e-25 7.05594394e-09] [ 4.52845925e-09 1.45994164e-09 -3.80483846e-09] [ 4.52845925e-09 -1.45994164e-09 -3.80483846e-09] [ 4.52845925e-09 1.45994164e-09 -3.80483846e-09] [ 4.52845925e-09 -1.45994164e-09 -3.80483846e-09] [-1.21690779e-09 -3.25218458e-09 -2.26339471e-09] [-1.21690779e-09 3.25218458e-09 -2.26339471e-09] [-1.21690779e-09 -3.25218458e-09 -2.26339471e-09] [-1.21690779e-09 3.25218458e-09 -2.26339471e-09] [ 5.59268014e-09 5.82947088e-11 2.06955706e-09] [ 5.59268014e-09 -5.82947088e-11 2.06955706e-09] [ 5.59268014e-09 5.82947088e-11 2.06955706e-09] [ 5.59268014e-09 -5.82947088e-11 2.06955706e-09] [-2.72723864e-09 1.47601916e-26 -7.26390027e-09] [-2.72723864e-09 1.47601916e-26 -7.26390027e-09] [-3.21867737e-09 3.92550242e-26 -2.39496805e-09] [-3.21867737e-09 3.92550242e-26 -2.39496805e-09] [ 9.84991553e-09 -1.43748837e-25 6.46539177e-10] [ 9.84991553e-09 -1.43748837e-25 6.46539177e-10] [-2.36785838e-09 2.68166876e-26 -2.34521997e-09] [-2.36785838e-09 2.68166876e-26 -2.34521997e-09] [-3.69269168e-09 6.74641013e-26 3.59793583e-09] [-3.69269168e-09 6.74641013e-26 3.59793583e-09] [-4.58684550e-09 6.28560864e-26 -1.45655895e-09] [-4.58684550e-09 6.28560864e-26 -1.45655895e-09] [-6.31085499e-09 6.98099884e-26 -6.72083398e-09] [-6.31085499e-09 6.98099884e-26 -6.72083398e-09] [ 1.24511065e-09 -1.73301522e-26 3.19642447e-10] [ 1.24511065e-09 -1.73301522e-26 3.19642447e-10] [-7.90514844e-09 1.23159607e-25 1.68587615e-09] [-7.90514844e-09 1.23159607e-25 1.68587615e-09] [ 2.86644793e-10 3.43343567e-09 -1.22871287e-09] [ 2.86644793e-10 -3.43343567e-09 -1.22871287e-09] [ 2.86644793e-10 3.43343567e-09 -1.22871287e-09] [ 2.86644793e-10 -3.43343567e-09 -1.22871287e-09] [ 1.17163580e-09 4.48189245e-10 -7.69874161e-10] [ 1.17163580e-09 -4.48189245e-10 -7.69874161e-10] [ 1.17163580e-09 4.48189245e-10 -7.69874161e-10] [ 1.17163580e-09 -4.48189245e-10 -7.69874161e-10] [ 3.12685011e-09 -1.64703372e-09 3.23047742e-09] [ 3.12685011e-09 1.64703372e-09 3.23047742e-09] [ 3.12685011e-09 -1.64703372e-09 3.23047742e-09] [ 3.12685011e-09 1.64703372e-09 3.23047742e-09] [-2.93403525e-09 2.75680932e-26 -4.50758399e-09] [-2.93403525e-09 2.75680932e-26 -4.50758399e-09] [ 1.50897720e-09 2.65396933e-27 7.08065191e-09] [ 1.50897720e-09 2.65396933e-27 7.08065191e-09] [ 4.45121836e-09 -4.50390148e-26 5.92866969e-09] [ 4.45121836e-09 -4.50390148e-26 5.92866969e-09]] stress = [-1.15090823e-10 7.64191547e-11 2.01129198e-11 1.08345765e-27 -3.81070773e-11 2.94242372e-27] energy per atom = -9.900607905913999 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0