element(s): ['Ca', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1632'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[7.1632, 0, 0], [0, 7.1632, 0], [0, 0, 7.1632]] ========================================= Step Time Energy fmax BFGS: 0 18:28:01 -208.982120 10.830963 BFGS: 1 18:28:01 -208.117384 10.627879 BFGS: 2 18:28:02 -207.259321 9.659338 BFGS: 3 18:28:03 -206.408446 9.469991 BFGS: 4 18:28:03 -205.564463 9.284769 BFGS: 5 18:28:04 -204.727298 9.103569 BFGS: 6 18:28:04 -203.896890 8.926286 BFGS: 7 18:28:05 -203.072986 8.752838 BFGS: 8 18:28:05 -202.255645 8.583114 BFGS: 9 18:28:06 -201.444842 8.417020 BFGS: 10 18:28:06 -200.640424 8.254469 BFGS: 11 18:28:07 -199.842308 8.095374 BFGS: 12 18:28:07 -199.050495 7.939647 BFGS: 13 18:28:07 -198.264811 7.787210 BFGS: 14 18:28:08 -197.485285 7.637976 BFGS: 15 18:28:08 -196.711842 7.491866 BFGS: 16 18:28:08 -195.944333 7.348811 BFGS: 17 18:28:09 -195.182785 7.208731 BFGS: 18 18:28:09 -194.427723 7.071107 BFGS: 19 18:28:10 -193.677782 6.936800 BFGS: 20 18:28:10 -192.933478 6.805264 BFGS: 21 18:28:10 -192.194922 6.676418 BFGS: 22 18:28:11 -191.461916 6.550212 BFGS: 23 18:28:11 -190.734473 6.426574 BFGS: 24 18:28:12 -190.012535 6.305447 BFGS: 25 18:28:12 -189.295963 6.186775 BFGS: 26 18:28:13 -188.584762 6.070498 BFGS: 27 18:28:13 -187.878908 5.956556 BFGS: 28 18:28:14 -187.178248 5.844901 BFGS: 29 18:28:14 -186.482741 5.735482 BFGS: 30 18:28:14 -185.792413 5.628239 BFGS: 31 18:28:15 -185.107181 5.523124 BFGS: 32 18:28:15 -184.426962 5.420089 BFGS: 33 18:28:15 -183.751694 5.319089 BFGS: 34 18:28:16 -183.083437 5.830590 BFGS: 35 18:28:17 -182.416713 5.122483 BFGS: 36 18:28:17 -181.755948 5.027352 BFGS: 37 18:28:17 -181.099961 4.934071 BFGS: 38 18:28:18 -180.448678 4.842603 BFGS: 39 18:28:18 -179.802062 4.752905 BFGS: 40 18:28:19 -179.160048 4.664939 BFGS: 41 18:28:19 -178.522607 4.578665 BFGS: 42 18:28:19 -177.889674 4.494048 BFGS: 43 18:28:19 -177.261200 4.411050 BFGS: 44 18:28:19 -176.637153 4.329636 BFGS: 45 18:28:19 -176.017482 4.249770 BFGS: 46 18:28:19 -175.402136 4.171421 BFGS: 47 18:28:20 -174.791077 4.094553 BFGS: 48 18:28:20 -174.184241 4.019137 BFGS: 49 18:28:20 -173.581612 3.945140 BFGS: 50 18:28:20 -172.983135 3.872531 BFGS: 51 18:28:20 -172.388747 3.801282 BFGS: 52 18:28:20 -171.798435 3.731361 BFGS: 53 18:28:21 -171.212172 3.662739 BFGS: 54 18:28:21 -170.629913 3.595389 BFGS: 55 18:28:22 -170.051527 3.529293 BFGS: 56 18:28:22 -169.477069 3.464414 BFGS: 57 18:28:22 -168.906507 3.400727 BFGS: 58 18:28:23 -168.339751 3.338210 BFGS: 59 18:28:23 -167.776791 3.276837 BFGS: 60 18:28:24 -167.218017 3.216348 BFGS: 61 18:28:25 -166.662472 3.157211 BFGS: 62 18:28:25 -166.110658 3.099143 BFGS: 63 18:28:26 -165.562409 3.042133 BFGS: 64 18:28:26 -165.017814 2.986150 BFGS: 65 18:28:27 -164.476787 2.931173 BFGS: 66 18:28:28 -163.939292 2.877187 BFGS: 67 18:28:28 -163.405278 2.824169 BFGS: 68 18:28:29 -162.875744 2.771589 BFGS: 69 18:28:29 -162.348563 2.720481 BFGS: 70 18:28:30 -161.824771 2.670279 BFGS: 71 18:28:31 -161.304427 2.620964 BFGS: 72 18:28:31 -160.787347 2.572525 BFGS: 73 18:28:31 -160.273608 2.524938 BFGS: 74 18:28:31 -159.763196 2.478186 BFGS: 75 18:28:31 -159.255924 2.432260 BFGS: 76 18:28:31 -158.751920 2.387136 BFGS: 77 18:28:31 -158.251124 2.342798 BFGS: 78 18:28:32 -157.753407 2.299238 BFGS: 79 18:28:32 -157.258896 2.256430 BFGS: 80 18:28:32 -156.767408 2.214369 BFGS: 81 18:28:32 -156.279009 2.173035 BFGS: 82 18:28:32 -155.793666 2.132413 BFGS: 83 18:28:32 -155.311289 2.092495 BFGS: 84 18:28:32 -154.831947 2.053259 BFGS: 85 18:28:32 -154.355479 2.014702 BFGS: 86 18:28:32 -153.882017 1.976799 BFGS: 87 18:28:32 -153.411383 1.939547 BFGS: 88 18:28:33 -152.943691 1.902927 BFGS: 89 18:28:33 -152.478749 1.866935 BFGS: 90 18:28:34 -152.016718 1.831547 BFGS: 91 18:28:34 -151.557402 1.796764 BFGS: 92 18:28:35 -151.100916 1.762565 BFGS: 93 18:28:35 -150.647127 1.728946 BFGS: 94 18:28:36 -150.196083 1.695890 BFGS: 95 18:28:36 -149.747731 1.663389 BFGS: 96 18:28:37 -149.302535 1.631195 BFGS: 97 18:28:37 -148.859495 1.599785 BFGS: 98 18:28:38 -148.419011 1.568902 BFGS: 99 18:28:38 -147.981181 1.538529 BFGS: 100 18:28:39 -147.545793 1.223363 BFGS: 101 18:28:39 -147.113074 1.195442 BFGS: 102 18:28:40 -146.682926 1.168002 BFGS: 103 18:28:40 -146.255267 1.141039 BFGS: 104 18:28:41 -145.830084 1.114542 BFGS: 105 18:28:41 -145.407416 1.366573 BFGS: 106 18:28:42 -144.987139 1.062907 BFGS: 107 18:28:42 -144.569286 1.037755 BFGS: 108 18:28:43 -144.153854 1.013035 BFGS: 109 18:28:43 -143.740824 0.988738 BFGS: 110 18:28:44 -143.330053 1.235765 BFGS: 111 18:28:44 -142.921749 0.941389 BFGS: 112 18:28:45 -142.515724 0.918318 BFGS: 113 18:28:45 -142.112009 0.895641 BFGS: 114 18:28:46 -141.710544 0.873353 BFGS: 115 18:28:46 -141.311208 1.115253 BFGS: 116 18:28:47 -140.914398 0.829906 BFGS: 117 18:28:48 -140.519685 0.808734 BFGS: 118 18:28:48 -140.127009 1.047510 BFGS: 119 18:28:49 -139.736842 0.767462 BFGS: 120 18:28:50 -139.348672 0.747349 BFGS: 121 18:28:50 -138.962659 0.727576 BFGS: 122 18:28:50 -138.578786 0.708137 BFGS: 123 18:28:50 -138.197027 0.689025 BFGS: 124 18:28:51 -137.817367 0.670236 BFGS: 125 18:28:52 -137.439525 0.901624 BFGS: 126 18:28:52 -137.064272 0.633600 BFGS: 127 18:28:52 -136.690795 0.615743 BFGS: 128 18:28:52 -136.319350 0.598186 BFGS: 129 18:28:53 -135.949914 0.580924 BFGS: 130 18:28:53 -135.582475 0.563951 BFGS: 131 18:28:54 -135.217026 0.547261 BFGS: 132 18:28:54 -134.853189 0.771172 BFGS: 133 18:28:54 -134.491638 0.753689 BFGS: 134 18:28:55 -134.132391 0.498847 BFGS: 135 18:28:55 -133.774352 0.744854 BFGS: 136 18:28:55 -133.418919 0.467902 BFGS: 137 18:28:55 -133.065026 0.452815 BFGS: 138 18:28:55 -132.713000 0.437979 BFGS: 139 18:28:55 -132.362836 0.423389 BFGS: 140 18:28:55 -132.014507 0.409043 BFGS: 141 18:28:55 -131.668017 0.394934 BFGS: 142 18:28:55 -131.322904 0.627216 BFGS: 143 18:28:56 -130.980005 0.611483 BFGS: 144 18:28:56 -130.639357 0.353995 BFGS: 145 18:28:56 -130.300031 0.340798 BFGS: 146 18:28:56 -129.962467 0.327819 BFGS: 147 18:28:56 -129.626826 0.314980 BFGS: 148 18:28:56 -129.292727 0.302430 BFGS: 149 18:28:56 -128.960351 0.290087 BFGS: 150 18:28:56 -128.629685 0.277947 BFGS: 151 18:28:56 -128.300696 0.266009 BFGS: 152 18:28:56 -127.973382 0.254268 BFGS: 153 18:28:56 -127.647743 0.242719 BFGS: 154 18:28:56 -127.323764 0.231359 BFGS: 155 18:28:56 -127.001427 0.220187 BFGS: 156 18:28:56 -126.680704 0.209199 BFGS: 157 18:28:56 -126.361596 0.198392 BFGS: 158 18:28:56 -126.044098 0.187762 BFGS: 159 18:28:56 -125.728203 0.177306 BFGS: 160 18:28:56 -125.413875 0.167022 BFGS: 161 18:28:56 -125.101116 0.156907 BFGS: 162 18:28:56 -124.789915 0.146958 BFGS: 163 18:28:57 -124.480262 0.137172 BFGS: 164 18:28:57 -124.172131 0.127547 BFGS: 165 18:28:57 -123.866789 0.117590 BFGS: 166 18:28:57 -123.561645 0.108300 BFGS: 167 18:28:57 -123.257990 0.099162 BFGS: 168 18:28:57 -122.955834 0.090173 BFGS: 169 18:28:57 -122.655161 0.081330 BFGS: 170 18:28:57 -122.355949 0.072632 BFGS: 171 18:28:57 -122.058202 0.064076 BFGS: 172 18:28:57 -121.761896 0.055660 BFGS: 173 18:28:57 -121.467029 0.047381 BFGS: 174 18:28:57 -121.173592 0.039236 BFGS: 175 18:28:57 -120.881564 0.031226 BFGS: 176 18:28:57 -120.590954 0.023345 BFGS: 177 18:28:57 -120.301724 0.015594 BFGS: 178 18:28:57 -120.013893 0.007968 BFGS: 179 18:28:57 -119.727427 0.000468 BFGS: 180 18:28:57 -119.709610 0.000004 BFGS: 181 18:28:57 -119.709456 0.000000 BFGS: 182 18:28:57 -119.709457 0.000000 BFGS: 183 18:28:58 -119.709456 0.000000 BFGS: 184 18:28:58 -119.709455 0.000000 BFGS: 185 18:28:58 -119.709456 0.000000 BFGS: 186 18:28:58 -119.709507 0.000001 BFGS: 187 18:28:58 -119.709457 0.000000 BFGS: 188 18:28:58 -119.709455 0.000000 BFGS: 189 18:28:59 -119.709456 0.000000 BFGS: 190 18:28:59 -119.709507 0.000001 BFGS: 191 18:29:00 -119.709457 0.000000 BFGS: 192 18:29:00 -119.709455 0.000000 BFGS: 193 18:29:00 -119.709457 0.000000 BFGS: 194 18:29:00 -119.709507 0.000001 BFGS: 195 18:29:01 -119.709458 0.000000 BFGS: 196 18:29:01 -119.709456 0.000000 BFGS: 197 18:29:02 -119.709456 0.000000 BFGS: 198 18:29:02 -119.709456 0.000000 BFGS: 199 18:29:03 -119.709456 0.000000 BFGS: 200 18:29:03 -119.709456 0.000000 BFGS: 201 18:29:04 -119.709456 0.000000 BFGS: 202 18:29:04 -119.709456 0.000000 BFGS: 203 18:29:05 -119.709456 0.000000 BFGS: 204 18:29:05 -119.709456 0.000000 BFGS: 205 18:29:06 -119.709456 0.000000 BFGS: 206 18:29:06 -119.709457 0.000000 BFGS: 207 18:29:07 -119.709456 0.000000 BFGS: 208 18:29:07 -119.709457 0.000000 BFGS: 209 18:29:07 -119.709456 0.000000 BFGS: 210 18:29:07 -119.709456 0.000000 BFGS: 211 18:29:07 -119.709456 0.000000 BFGS: 212 18:29:08 -119.709456 0.000000 BFGS: 213 18:29:08 -119.709456 0.000000 BFGS: 214 18:29:09 -119.709456 0.000000 BFGS: 215 18:29:09 -119.709456 0.000000 BFGS: 216 18:29:10 -119.709456 0.000000 BFGS: 217 18:29:10 -119.709456 0.000000 BFGS: 218 18:29:10 -119.709456 0.000000 BFGS: 219 18:29:10 -119.709456 0.000000 BFGS: 220 18:29:11 -119.709456 0.000000 BFGS: 221 18:29:11 -119.709457 0.000000 BFGS: 222 18:29:12 -119.709456 0.000000 BFGS: 223 18:29:12 -119.709457 0.000000 BFGS: 224 18:29:12 -119.709456 0.000000 BFGS: 225 18:29:12 -119.709457 0.000000 BFGS: 226 18:29:13 -119.709457 0.000000 BFGS: 227 18:29:13 -119.709456 0.000000 BFGS: 228 18:29:13 -119.709456 0.000000 BFGS: 229 18:29:13 -119.709456 0.000000 BFGS: 230 18:29:13 -119.709456 0.000000 BFGS: 231 18:29:13 -119.709456 0.000000 BFGS: 232 18:29:13 -119.709456 0.000000 BFGS: 233 18:29:14 -119.709456 0.000000 BFGS: 234 18:29:14 -119.709456 0.000000 BFGS: 235 18:29:14 -119.709456 0.000000 BFGS: 236 18:29:15 -119.709456 0.000000 BFGS: 237 18:29:15 -119.709456 0.000000 BFGS: 238 18:29:16 -119.709457 0.000000 BFGS: 239 18:29:16 -119.709456 0.000000 BFGS: 240 18:29:16 -119.709457 0.000000 BFGS: 241 18:29:16 -119.709456 0.000000 BFGS: 242 18:29:16 -119.709456 0.000000 BFGS: 243 18:29:16 -119.709456 0.000000 BFGS: 244 18:29:16 -119.709456 0.000000 BFGS: 245 18:29:16 -119.709456 0.000000 BFGS: 246 18:29:16 -119.709456 0.000000 BFGS: 247 18:29:16 -119.709456 0.000000 BFGS: 248 18:29:16 -119.709456 0.000000 BFGS: 249 18:29:16 -119.709456 0.000000 BFGS: 250 18:29:17 -119.709456 0.000000 BFGS: 251 18:29:17 -119.709456 0.000000 BFGS: 252 18:29:17 -119.709456 0.000000 BFGS: 253 18:29:17 -119.709457 0.000000 BFGS: 254 18:29:17 -119.709456 0.000000 BFGS: 255 18:29:17 -119.709457 0.000000 BFGS: 256 18:29:17 -119.709456 0.000000 BFGS: 257 18:29:17 -119.709457 0.000000 BFGS: 258 18:29:17 -119.709457 0.000000 BFGS: 259 18:29:17 -119.709456 0.000000 BFGS: 260 18:29:17 -119.709456 0.000000 BFGS: 261 18:29:17 -119.709456 0.000000 BFGS: 262 18:29:18 -119.709456 0.000000 BFGS: 263 18:29:18 -119.709456 0.000000 BFGS: 264 18:29:18 -119.709456 0.000000 BFGS: 265 18:29:18 -119.709456 0.000000 BFGS: 266 18:29:18 -119.709456 0.000000 BFGS: 267 18:29:18 -119.709456 0.000000 BFGS: 268 18:29:19 -119.709456 0.000000 BFGS: 269 18:29:19 -119.709456 0.000000 BFGS: 270 18:29:19 -119.709457 0.000000 BFGS: 271 18:29:19 -119.709456 0.000000 BFGS: 272 18:29:19 -119.709457 0.000000 BFGS: 273 18:29:19 -119.709456 0.000000 BFGS: 274 18:29:19 -119.709456 0.000000 BFGS: 275 18:29:19 -119.709456 0.000000 BFGS: 276 18:29:20 -119.709456 0.000000 BFGS: 277 18:29:20 -119.709456 0.000000 BFGS: 278 18:29:20 -119.709456 0.000000 BFGS: 279 18:29:21 -119.709456 0.000000 BFGS: 280 18:29:22 -119.709456 0.000000 BFGS: 281 18:29:22 -119.709456 0.000000 BFGS: 282 18:29:23 -119.709456 0.000000 BFGS: 283 18:29:24 -119.709456 0.000000 BFGS: 284 18:29:24 -119.709456 0.000000 BFGS: 285 18:29:25 -119.709457 0.000000 BFGS: 286 18:29:25 -119.709456 0.000000 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0.000000 BFGS: 9796 19:05:47 -119.709456 0.000000 BFGS: 9797 19:05:47 -119.709456 0.000000 BFGS: 9798 19:05:48 -119.709456 0.000000 BFGS: 9799 19:05:48 -119.709456 0.000000 BFGS: 9800 19:05:48 -119.709456 0.000000 BFGS: 9801 19:05:48 -119.709456 0.000000 BFGS: 9802 19:05:48 -119.709456 0.000000 BFGS: 9803 19:05:48 -119.709456 0.000000 BFGS: 9804 19:05:48 -119.709456 0.000000 BFGS: 9805 19:05:48 -119.709456 0.000000 BFGS: 9806 19:05:48 -119.709457 0.000000 BFGS: 9807 19:05:48 -119.709456 0.000000 BFGS: 9808 19:05:48 -119.709457 0.000000 BFGS: 9809 19:05:48 -119.709456 0.000000 BFGS: 9810 19:05:48 -119.709456 0.000000 BFGS: 9811 19:05:48 -119.709456 0.000000 BFGS: 9812 19:05:48 -119.709456 0.000000 BFGS: 9813 19:05:48 -119.709456 0.000000 BFGS: 9814 19:05:48 -119.709456 0.000000 BFGS: 9815 19:05:48 -119.709456 0.000000 BFGS: 9816 19:05:48 -119.709456 0.000000 BFGS: 9817 19:05:48 -119.709456 0.000000 BFGS: 9818 19:05:48 -119.709456 0.000000 BFGS: 9819 19:05:48 -119.709456 0.000000 BFGS: 9820 19:05:48 -119.709456 0.000000 BFGS: 9821 19:05:48 -119.709456 0.000000 BFGS: 9822 19:05:49 -119.709456 0.000000 BFGS: 9823 19:05:49 -119.709457 0.000000 BFGS: 9824 19:05:49 -119.709456 0.000000 BFGS: 9825 19:05:49 -119.709457 0.000000 BFGS: 9826 19:05:49 -119.709456 0.000000 BFGS: 9827 19:05:49 -119.709456 0.000000 BFGS: 9828 19:05:49 -119.709456 0.000000 BFGS: 9829 19:05:49 -119.709456 0.000000 BFGS: 9830 19:05:49 -119.709456 0.000000 BFGS: 9831 19:05:49 -119.709456 0.000000 BFGS: 9832 19:05:49 -119.709456 0.000000 BFGS: 9833 19:05:49 -119.709456 0.000000 BFGS: 9834 19:05:49 -119.709456 0.000000 BFGS: 9835 19:05:49 -119.709456 0.000000 BFGS: 9836 19:05:49 -119.709456 0.000000 BFGS: 9837 19:05:49 -119.709456 0.000000 BFGS: 9838 19:05:49 -119.709457 0.000000 BFGS: 9839 19:05:49 -119.709456 0.000000 BFGS: 9840 19:05:49 -119.709457 0.000000 BFGS: 9841 19:05:49 -119.709456 0.000000 BFGS: 9842 19:05:49 -119.709456 0.000000 BFGS: 9843 19:05:49 -119.709456 0.000000 BFGS: 9844 19:05:49 -119.709456 0.000000 BFGS: 9845 19:05:49 -119.709456 0.000000 BFGS: 9846 19:05:49 -119.709456 0.000000 BFGS: 9847 19:05:49 -119.709456 0.000000 BFGS: 9848 19:05:49 -119.709456 0.000000 BFGS: 9849 19:05:49 -119.709456 0.000000 BFGS: 9850 19:05:49 -119.709456 0.000000 BFGS: 9851 19:05:49 -119.709456 0.000000 BFGS: 9852 19:05:49 -119.709456 0.000000 BFGS: 9853 19:05:49 -119.709456 0.000000 BFGS: 9854 19:05:50 -119.709456 0.000000 BFGS: 9855 19:05:50 -119.709457 0.000000 BFGS: 9856 19:05:50 -119.709456 0.000000 BFGS: 9857 19:05:50 -119.709457 0.000000 BFGS: 9858 19:05:50 -119.709456 0.000000 BFGS: 9859 19:05:50 -119.709456 0.000000 BFGS: 9860 19:05:50 -119.709456 0.000000 BFGS: 9861 19:05:50 -119.709456 0.000000 BFGS: 9862 19:05:50 -119.709456 0.000000 BFGS: 9863 19:05:50 -119.709456 0.000000 BFGS: 9864 19:05:50 -119.709456 0.000000 BFGS: 9865 19:05:50 -119.709456 0.000000 BFGS: 9866 19:05:50 -119.709456 0.000000 BFGS: 9867 19:05:50 -119.709456 0.000000 BFGS: 9868 19:05:50 -119.709456 0.000000 BFGS: 9869 19:05:50 -119.709456 0.000000 BFGS: 9870 19:05:50 -119.709457 0.000000 BFGS: 9871 19:05:50 -119.709456 0.000000 BFGS: 9872 19:05:50 -119.709457 0.000000 BFGS: 9873 19:05:50 -119.709456 0.000000 BFGS: 9874 19:05:50 -119.709456 0.000000 BFGS: 9875 19:05:50 -119.709456 0.000000 BFGS: 9876 19:05:50 -119.709456 0.000000 BFGS: 9877 19:05:50 -119.709456 0.000000 BFGS: 9878 19:05:50 -119.709456 0.000000 BFGS: 9879 19:05:50 -119.709456 0.000000 BFGS: 9880 19:05:50 -119.709456 0.000000 BFGS: 9881 19:05:50 -119.709456 0.000000 BFGS: 9882 19:05:50 -119.709456 0.000000 BFGS: 9883 19:05:50 -119.709456 0.000000 BFGS: 9884 19:05:50 -119.709456 0.000000 BFGS: 9885 19:05:50 -119.709456 0.000000 BFGS: 9886 19:05:51 -119.709456 0.000000 BFGS: 9887 19:05:51 -119.709457 0.000000 BFGS: 9888 19:05:51 -119.709456 0.000000 BFGS: 9889 19:05:51 -119.709457 0.000000 BFGS: 9890 19:05:51 -119.709456 0.000000 BFGS: 9891 19:05:51 -119.709456 0.000000 BFGS: 9892 19:05:51 -119.709456 0.000000 BFGS: 9893 19:05:51 -119.709456 0.000000 BFGS: 9894 19:05:51 -119.709456 0.000000 BFGS: 9895 19:05:51 -119.709456 0.000000 BFGS: 9896 19:05:51 -119.709456 0.000000 BFGS: 9897 19:05:51 -119.709456 0.000000 BFGS: 9898 19:05:51 -119.709456 0.000000 BFGS: 9899 19:05:51 -119.709456 0.000000 BFGS: 9900 19:05:51 -119.709456 0.000000 BFGS: 9901 19:05:51 -119.709456 0.000000 BFGS: 9902 19:05:51 -119.709457 0.000000 BFGS: 9903 19:05:51 -119.709456 0.000000 BFGS: 9904 19:05:51 -119.709457 0.000000 BFGS: 9905 19:05:51 -119.709456 0.000000 BFGS: 9906 19:05:51 -119.709456 0.000000 BFGS: 9907 19:05:52 -119.709456 0.000000 BFGS: 9908 19:05:52 -119.709456 0.000000 BFGS: 9909 19:05:52 -119.709456 0.000000 BFGS: 9910 19:05:52 -119.709456 0.000000 BFGS: 9911 19:05:52 -119.709456 0.000000 BFGS: 9912 19:05:52 -119.709456 0.000000 BFGS: 9913 19:05:52 -119.709456 0.000000 BFGS: 9914 19:05:52 -119.709456 0.000000 BFGS: 9915 19:05:52 -119.709456 0.000000 BFGS: 9916 19:05:52 -119.709456 0.000000 BFGS: 9917 19:05:52 -119.709456 0.000000 BFGS: 9918 19:05:53 -119.709456 0.000000 BFGS: 9919 19:05:53 -119.709457 0.000000 BFGS: 9920 19:05:53 -119.709456 0.000000 BFGS: 9921 19:05:53 -119.709457 0.000000 BFGS: 9922 19:05:53 -119.709456 0.000000 BFGS: 9923 19:05:53 -119.709456 0.000000 BFGS: 9924 19:05:53 -119.709456 0.000000 BFGS: 9925 19:05:53 -119.709456 0.000000 BFGS: 9926 19:05:53 -119.709456 0.000000 BFGS: 9927 19:05:53 -119.709456 0.000000 BFGS: 9928 19:05:53 -119.709456 0.000000 BFGS: 9929 19:05:53 -119.709456 0.000000 BFGS: 9930 19:05:53 -119.709456 0.000000 BFGS: 9931 19:05:53 -119.709456 0.000000 BFGS: 9932 19:05:54 -119.709456 0.000000 BFGS: 9933 19:05:54 -119.709456 0.000000 BFGS: 9934 19:05:54 -119.709457 0.000000 BFGS: 9935 19:05:54 -119.709456 0.000000 BFGS: 9936 19:05:54 -119.709457 0.000000 BFGS: 9937 19:05:54 -119.709456 0.000000 BFGS: 9938 19:05:54 -119.709456 0.000000 BFGS: 9939 19:05:54 -119.709456 0.000000 BFGS: 9940 19:05:54 -119.709456 0.000000 BFGS: 9941 19:05:54 -119.709456 0.000000 BFGS: 9942 19:05:54 -119.709456 0.000000 BFGS: 9943 19:05:54 -119.709456 0.000000 BFGS: 9944 19:05:54 -119.709456 0.000000 BFGS: 9945 19:05:54 -119.709456 0.000000 BFGS: 9946 19:05:54 -119.709456 0.000000 BFGS: 9947 19:05:54 -119.709456 0.000000 BFGS: 9948 19:05:54 -119.709456 0.000000 BFGS: 9949 19:05:54 -119.709456 0.000000 BFGS: 9950 19:05:54 -119.709456 0.000000 BFGS: 9951 19:05:54 -119.709457 0.000000 BFGS: 9952 19:05:55 -119.709456 0.000000 BFGS: 9953 19:05:55 -119.709457 0.000000 BFGS: 9954 19:05:56 -119.709456 0.000000 BFGS: 9955 19:05:56 -119.709456 0.000000 BFGS: 9956 19:05:57 -119.709456 0.000000 BFGS: 9957 19:05:57 -119.709456 0.000000 BFGS: 9958 19:05:57 -119.709456 0.000000 BFGS: 9959 19:05:58 -119.709456 0.000000 BFGS: 9960 19:05:58 -119.709456 0.000000 BFGS: 9961 19:05:58 -119.709456 0.000000 BFGS: 9962 19:05:59 -119.709456 0.000000 BFGS: 9963 19:05:59 -119.709456 0.000000 BFGS: 9964 19:05:59 -119.709456 0.000000 BFGS: 9965 19:05:59 -119.709456 0.000000 BFGS: 9966 19:06:00 -119.709457 0.000000 BFGS: 9967 19:06:00 -119.709456 0.000000 BFGS: 9968 19:06:00 -119.709457 0.000000 BFGS: 9969 19:06:01 -119.709456 0.000000 BFGS: 9970 19:06:01 -119.709456 0.000000 BFGS: 9971 19:06:01 -119.709456 0.000000 BFGS: 9972 19:06:02 -119.709456 0.000000 BFGS: 9973 19:06:03 -119.709456 0.000000 BFGS: 9974 19:06:03 -119.709456 0.000000 BFGS: 9975 19:06:04 -119.709456 0.000000 BFGS: 9976 19:06:04 -119.709456 0.000000 BFGS: 9977 19:06:04 -119.709456 0.000000 BFGS: 9978 19:06:04 -119.709456 0.000000 BFGS: 9979 19:06:04 -119.709456 0.000000 BFGS: 9980 19:06:04 -119.709456 0.000000 BFGS: 9981 19:06:04 -119.709456 0.000000 BFGS: 9982 19:06:04 -119.709456 0.000000 BFGS: 9983 19:06:04 -119.709457 0.000000 BFGS: 9984 19:06:04 -119.709456 0.000000 BFGS: 9985 19:06:05 -119.709457 0.000000 BFGS: 9986 19:06:05 -119.709456 0.000000 BFGS: 9987 19:06:05 -119.709456 0.000000 BFGS: 9988 19:06:05 -119.709456 0.000000 BFGS: 9989 19:06:05 -119.709456 0.000000 BFGS: 9990 19:06:05 -119.709456 0.000000 BFGS: 9991 19:06:05 -119.709456 0.000000 BFGS: 9992 19:06:05 -119.709456 0.000000 BFGS: 9993 19:06:05 -119.709456 0.000000 BFGS: 9994 19:06:05 -119.709456 0.000000 BFGS: 9995 19:06:05 -119.709456 0.000000 BFGS: 9996 19:06:05 -119.709456 0.000000 BFGS: 9997 19:06:05 -119.709456 0.000000 BFGS: 9998 19:06:05 -119.709457 0.000000 BFGS: 9999 19:06:05 -119.709456 0.000000 BFGS: 10000 19:06:05 -119.709457 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.669285926652125e-21 eV/Angstrom Maximum stress component: 4.660682186665119e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[12.507630529704322, -6.711440088855631e-31, -1.2086467255891864e-31], [-6.345616248396829e-31, 12.507630529704322, -3.893589307862419e-17], [7.005755618897817e-32, -3.8935893078624794e-17, 12.507630529704322]]) forces = [[-1.01391481e-21 1.93126630e-22 1.06219647e-21] [ 7.24224864e-22 -1.05529909e-21 1.66226850e-21] [-9.31146253e-22 -2.82792566e-22 -4.06945400e-22] [ 6.62148447e-22 -7.17327484e-22 -1.80021609e-21] [-3.79355881e-22 3.51766362e-22 -1.64847374e-21] [ 7.93198660e-22 -1.06219647e-21 -9.65633152e-22] [ 9.44941013e-22 -8.75967216e-22 1.06909385e-21] [-8.96659355e-22 4.69021817e-22 2.66928593e-21] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.66068219e-10 4.66068219e-10 4.66068219e-10 1.87771761e-27 -6.56582232e-36 2.38154913e-53] energy per atom = -9.975788050410989 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0