element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: A2B3C2_oI14_71_e_af_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.547', '0.24485362', '0.22036448', '0.43149503', '0.6861057', '0.85565745'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'Ca', 'Si'] representative atom coordinates = [[0.43149503 0. 0. ] [0. 0. 0. ] [0.1861057 0.5 0. ] [0.35565745 0.5 0. ]] spacegroup = 71 cell = [[18.547, 0, 0], [0, 4.0871, 0], [0, 0, 4.5413]] ========================================= Step Time Energy fmax BFGS: 0 16:35:32 -289.113628 18.744856 BFGS: 1 16:35:32 -289.022690 18.353678 BFGS: 2 16:35:33 -288.734596 17.987681 BFGS: 3 16:35:33 -288.313302 17.641282 BFGS: 4 16:35:33 -287.802195 17.314609 BFGS: 5 16:35:33 -287.237613 17.009918 BFGS: 6 16:35:33 -286.635479 16.723172 BFGS: 7 16:35:34 -286.006319 16.362736 BFGS: 8 16:35:34 -285.369923 16.102405 BFGS: 9 16:35:34 -284.716524 15.853074 BFGS: 10 16:35:34 -284.050990 15.613129 BFGS: 11 16:35:34 -283.376624 15.381467 BFGS: 12 16:35:35 -282.695841 15.239506 BFGS: 13 16:35:35 -282.000924 14.940659 BFGS: 14 16:35:35 -281.314336 14.728424 BFGS: 15 16:35:35 -280.625567 14.521618 BFGS: 16 16:35:36 -279.935674 14.319778 BFGS: 17 16:35:36 -279.245376 14.122539 BFGS: 18 16:35:37 -278.555529 13.929484 BFGS: 19 16:35:37 -277.865994 13.740531 BFGS: 20 16:35:37 -277.177356 13.555395 BFGS: 21 16:35:37 -276.490020 13.373813 BFGS: 22 16:35:38 -275.804304 13.195661 BFGS: 23 16:35:38 -275.120270 13.020505 BFGS: 24 16:35:38 -274.437969 12.848778 BFGS: 25 16:35:38 -273.757523 12.680055 BFGS: 26 16:35:38 -273.079049 12.514226 BFGS: 27 16:35:38 -272.402685 12.351180 BFGS: 28 16:35:38 -271.727816 11.516467 BFGS: 29 16:35:38 -271.123932 11.352139 BFGS: 30 16:35:38 -270.512670 11.192310 BFGS: 31 16:35:38 -269.896163 11.036399 BFGS: 32 16:35:38 -269.275550 10.884171 BFGS: 33 16:35:38 -268.652011 10.735344 BFGS: 34 16:35:38 -268.026606 10.589592 BFGS: 35 16:35:38 -267.399948 10.446695 BFGS: 36 16:35:38 -266.772643 10.306474 BFGS: 37 16:35:38 -266.145316 10.168640 BFGS: 38 16:35:38 -265.518134 10.033250 BFGS: 39 16:35:38 -264.891471 9.900166 BFGS: 40 16:35:38 -264.265714 9.931704 BFGS: 41 16:35:38 -263.628822 9.640647 BFGS: 42 16:35:38 -263.007605 9.512572 BFGS: 43 16:35:38 -262.386882 9.386556 BFGS: 44 16:35:38 -261.766857 9.262566 BFGS: 45 16:35:38 -261.147765 9.140488 BFGS: 46 16:35:38 -260.529996 9.020229 BFGS: 47 16:35:38 -259.913433 8.901735 BFGS: 48 16:35:38 -259.298449 8.784842 BFGS: 49 16:35:38 -258.684964 8.574479 BFGS: 50 16:35:38 -258.080700 8.638375 BFGS: 51 16:35:38 -257.466186 8.442488 BFGS: 52 16:35:38 -256.859631 8.237663 BFGS: 53 16:35:38 -256.261070 8.127607 BFGS: 54 16:35:38 -255.662929 8.019294 BFGS: 55 16:35:38 -255.065545 7.912637 BFGS: 56 16:35:38 -254.469290 7.807543 BFGS: 57 16:35:38 -253.874315 7.703946 BFGS: 58 16:35:39 -253.280834 7.601783 BFGS: 59 16:35:39 -252.689081 7.500952 BFGS: 60 16:35:39 -252.099050 7.401495 BFGS: 61 16:35:39 -251.511084 7.389820 BFGS: 62 16:35:39 -250.920018 7.206819 BFGS: 63 16:35:39 -250.336818 7.110972 BFGS: 64 16:35:39 -249.755791 7.100681 BFGS: 65 16:35:39 -249.172658 6.923205 BFGS: 66 16:35:39 -248.596665 6.830728 BFGS: 67 16:35:39 -248.023063 6.739344 BFGS: 68 16:35:40 -247.451902 6.649034 BFGS: 69 16:35:40 -246.883253 6.559764 BFGS: 70 16:35:40 -246.317233 6.624166 BFGS: 71 16:35:40 -245.746476 6.383991 BFGS: 72 16:35:40 -245.186160 6.296696 BFGS: 73 16:35:40 -244.628042 6.210530 BFGS: 74 16:35:40 -244.072237 6.125412 BFGS: 75 16:35:40 -243.518984 6.188478 BFGS: 76 16:35:41 -242.961388 5.957957 BFGS: 77 16:35:41 -242.413572 5.874922 BFGS: 78 16:35:41 -241.868218 5.867415 BFGS: 79 16:35:41 -241.321067 5.786105 BFGS: 80 16:35:41 -240.776693 5.632347 BFGS: 81 16:35:42 -240.239002 5.625788 BFGS: 82 16:35:42 -239.699667 5.475190 BFGS: 83 16:35:42 -239.167414 5.400207 BFGS: 84 16:35:42 -238.637655 5.333520 BFGS: 85 16:35:43 -238.110632 5.267814 BFGS: 86 16:35:43 -237.586624 5.202963 BFGS: 87 16:35:43 -237.065377 5.204792 BFGS: 88 16:35:43 -236.543295 5.204203 BFGS: 89 16:35:43 -236.020771 5.013871 BFGS: 90 16:35:44 -235.509579 4.953493 BFGS: 91 16:35:44 -235.001072 4.894059 BFGS: 92 16:35:44 -234.495703 4.835465 BFGS: 93 16:35:44 -233.992970 4.901172 BFGS: 94 16:35:44 -233.486945 4.721042 BFGS: 95 16:35:45 -232.991331 4.787276 BFGS: 96 16:35:45 -232.491829 4.731679 BFGS: 97 16:35:45 -231.994771 4.557277 BFGS: 98 16:35:45 -231.507436 4.623556 BFGS: 99 16:35:45 -231.015860 4.452887 BFGS: 100 16:35:45 -230.533238 4.402394 BFGS: 101 16:35:45 -230.052204 4.468643 BFGS: 102 16:35:45 -229.567263 4.302924 BFGS: 103 16:35:46 -229.090619 4.254733 BFGS: 104 16:35:46 -228.615415 4.207117 BFGS: 105 16:35:46 -228.141767 4.123444 BFGS: 106 16:35:46 -227.671846 4.077529 BFGS: 107 16:35:46 -227.203572 4.032177 BFGS: 108 16:35:47 -226.736926 3.987424 BFGS: 109 16:35:47 -226.271875 4.000942 BFGS: 110 16:35:47 -225.805571 3.899377 BFGS: 111 16:35:47 -225.344276 3.856393 BFGS: 112 16:35:47 -224.884468 3.813949 BFGS: 113 16:35:47 -224.426227 3.772020 BFGS: 114 16:35:47 -223.969610 3.730507 BFGS: 115 16:35:48 -223.514352 3.689573 BFGS: 116 16:35:48 -223.060508 3.649112 BFGS: 117 16:35:48 -222.608285 3.609081 BFGS: 118 16:35:48 -222.157238 3.569520 BFGS: 119 16:35:48 -221.707517 3.530382 BFGS: 120 16:35:48 -221.259047 3.491653 BFGS: 121 16:35:49 -220.811833 3.453266 BFGS: 122 16:35:49 -220.365792 3.415320 BFGS: 123 16:35:49 -219.920915 3.377697 BFGS: 124 16:35:50 -219.477100 3.340484 BFGS: 125 16:35:50 -219.034421 3.303619 BFGS: 126 16:35:50 -218.592772 3.267094 BFGS: 127 16:35:50 -218.152215 3.230901 BFGS: 128 16:35:51 -217.712683 3.195032 BFGS: 129 16:35:51 -217.274201 3.159482 BFGS: 130 16:35:51 -216.836714 3.124247 BFGS: 131 16:35:51 -216.399228 3.008144 BFGS: 132 16:35:51 -215.967468 2.974080 BFGS: 133 16:35:51 -215.536463 2.940276 BFGS: 134 16:35:52 -215.106204 2.906742 BFGS: 135 16:35:52 -214.676935 2.873473 BFGS: 136 16:35:52 -214.248412 2.840486 BFGS: 137 16:35:52 -213.821201 2.807596 BFGS: 138 16:35:52 -213.394564 2.775175 BFGS: 139 16:35:53 -212.968935 2.743039 BFGS: 140 16:35:53 -212.544372 2.711189 BFGS: 141 16:35:53 -212.121153 2.679464 BFGS: 142 16:35:53 -211.698753 2.648208 BFGS: 143 16:35:53 -211.277479 2.617245 BFGS: 144 16:35:54 -210.857403 2.586577 BFGS: 145 16:35:54 -210.438518 2.556205 BFGS: 146 16:35:54 -210.020899 2.526131 BFGS: 147 16:35:54 -209.604513 2.496357 BFGS: 148 16:35:54 -209.189455 2.515287 BFGS: 149 16:35:54 -208.773850 2.485442 BFGS: 150 16:35:55 -208.359670 2.408687 BFGS: 151 16:35:55 -207.948715 2.426797 BFGS: 152 16:35:55 -207.537647 2.351792 BFGS: 153 16:35:55 -207.129441 2.323893 BFGS: 154 16:35:56 -206.722519 2.296286 BFGS: 155 16:35:56 -206.316926 2.268972 BFGS: 156 16:35:56 -205.912706 2.241952 BFGS: 157 16:35:56 -205.509859 2.215227 BFGS: 158 16:35:56 -205.108278 2.082011 BFGS: 159 16:35:57 -204.712590 2.056356 BFGS: 160 16:35:57 -204.318112 2.030994 BFGS: 161 16:35:57 -203.924917 2.005915 BFGS: 162 16:35:57 -203.533067 1.981118 BFGS: 163 16:35:58 -203.142593 1.956605 BFGS: 164 16:35:58 -202.753553 1.932373 BFGS: 165 16:35:58 -202.365946 1.908426 BFGS: 166 16:35:58 -201.979800 1.884762 BFGS: 167 16:35:59 -201.595145 1.861378 BFGS: 168 16:35:59 -201.211999 1.838274 BFGS: 169 16:35:59 -200.830363 1.815449 BFGS: 170 16:35:59 -200.450270 1.792900 BFGS: 171 16:35:59 -200.071702 1.770624 BFGS: 172 16:35:59 -199.694694 1.748621 BFGS: 173 16:36:00 -199.319185 1.785567 BFGS: 174 16:36:00 -198.943308 1.705373 BFGS: 175 16:36:00 -198.571185 1.684233 BFGS: 176 16:36:00 -198.200752 1.663329 BFGS: 177 16:36:00 -197.831578 1.642702 BFGS: 178 16:36:00 -197.463921 1.622325 BFGS: 179 16:36:00 -197.097752 1.602198 BFGS: 180 16:36:01 -196.733102 1.582317 BFGS: 181 16:36:01 -196.369902 1.545792 BFGS: 182 16:36:01 -196.009052 1.526616 BFGS: 183 16:36:01 -195.649905 1.507521 BFGS: 184 16:36:01 -195.291914 1.488835 BFGS: 185 16:36:01 -194.935499 1.470299 BFGS: 186 16:36:01 -194.580483 1.452071 BFGS: 187 16:36:02 -194.226968 1.434066 BFGS: 188 16:36:02 -193.874930 1.416282 BFGS: 189 16:36:02 -193.524406 1.398714 BFGS: 190 16:36:02 -193.175361 1.381362 BFGS: 191 16:36:02 -192.828043 1.364207 BFGS: 192 16:36:02 -192.482136 1.347244 BFGS: 193 16:36:02 -192.137511 1.304965 BFGS: 194 16:36:03 -191.795410 1.288639 BFGS: 195 16:36:03 -191.454755 1.272510 BFGS: 196 16:36:03 -191.115667 1.256571 BFGS: 197 16:36:03 -190.777849 1.240832 BFGS: 198 16:36:04 -190.441445 1.225284 BFGS: 199 16:36:04 -190.106479 1.209921 BFGS: 200 16:36:04 -189.772943 1.194725 BFGS: 201 16:36:05 -189.440899 1.179623 BFGS: 202 16:36:05 -189.110187 1.164800 BFGS: 203 16:36:05 -188.780809 1.150162 BFGS: 204 16:36:05 -188.452812 1.135699 BFGS: 205 16:36:06 -188.126204 1.121405 BFGS: 206 16:36:06 -187.800969 1.107281 BFGS: 207 16:36:06 -187.477093 1.093322 BFGS: 208 16:36:06 -187.154576 1.079528 BFGS: 209 16:36:06 -186.833420 1.065894 BFGS: 210 16:36:06 -186.513600 1.052419 BFGS: 211 16:36:06 -186.195118 1.039101 BFGS: 212 16:36:07 -185.877962 1.025937 BFGS: 213 16:36:07 -185.562131 1.012926 BFGS: 214 16:36:07 -185.246275 0.889102 BFGS: 215 16:36:07 -184.938407 0.876867 BFGS: 216 16:36:08 -184.631708 0.864776 BFGS: 217 16:36:08 -184.326195 0.852827 BFGS: 218 16:36:08 -184.021862 0.841018 BFGS: 219 16:36:08 -183.718748 0.829344 BFGS: 220 16:36:08 -183.416813 0.817805 BFGS: 221 16:36:08 -183.116107 0.806398 BFGS: 222 16:36:08 -182.816579 0.795122 BFGS: 223 16:36:09 -182.518271 0.783973 BFGS: 224 16:36:09 -182.221154 0.772950 BFGS: 225 16:36:09 -181.925247 0.762052 BFGS: 226 16:36:09 -181.630534 0.751275 BFGS: 227 16:36:09 -181.337026 0.740619 BFGS: 228 16:36:10 -181.044911 0.729995 BFGS: 229 16:36:10 -180.753773 0.719578 BFGS: 230 16:36:10 -180.463833 0.709276 BFGS: 231 16:36:10 -180.175056 0.699087 BFGS: 232 16:36:10 -179.887884 0.689010 BFGS: 233 16:36:10 -179.601474 0.679045 BFGS: 234 16:36:11 -179.316236 0.669187 BFGS: 235 16:36:11 -179.032168 0.659438 BFGS: 236 16:36:11 -178.751217 0.755403 BFGS: 237 16:36:11 -178.464576 0.640268 BFGS: 238 16:36:11 -178.186495 0.631047 BFGS: 239 16:36:11 -177.909412 0.621923 BFGS: 240 16:36:11 -177.633339 0.612894 BFGS: 241 16:36:11 -177.358290 0.603956 BFGS: 242 16:36:12 -177.084283 0.595108 BFGS: 243 16:36:12 -176.811296 0.586349 BFGS: 244 16:36:12 -176.539522 0.577611 BFGS: 245 16:36:12 -176.268653 0.568993 BFGS: 246 16:36:12 -175.998784 0.560497 BFGS: 247 16:36:12 -175.729952 0.552085 BFGS: 248 16:36:12 -175.462289 0.543717 BFGS: 249 16:36:12 -175.195547 0.535470 BFGS: 250 16:36:12 -174.929838 0.527305 BFGS: 251 16:36:13 -174.665185 0.519219 BFGS: 252 16:36:13 -174.401574 0.511212 BFGS: 253 16:36:13 -174.139006 0.503283 BFGS: 254 16:36:13 -173.877462 0.495431 BFGS: 255 16:36:13 -173.616975 0.487655 BFGS: 256 16:36:13 -173.357511 0.479955 BFGS: 257 16:36:13 -173.099485 0.472249 BFGS: 258 16:36:13 -172.842081 0.464699 BFGS: 259 16:36:13 -172.585723 0.457222 BFGS: 260 16:36:13 -172.330579 0.449667 BFGS: 261 16:36:13 -172.076272 0.442340 BFGS: 262 16:36:13 -171.822973 0.435084 BFGS: 263 16:36:14 -171.570714 0.427898 BFGS: 264 16:36:14 -171.319462 0.420781 BFGS: 265 16:36:14 -171.069253 0.413731 BFGS: 266 16:36:14 -170.820049 0.406749 BFGS: 267 16:36:14 -170.572007 0.399810 BFGS: 268 16:36:14 -170.324826 0.392963 BFGS: 269 16:36:15 -170.078676 0.386181 BFGS: 270 16:36:15 -169.833530 0.379464 BFGS: 271 16:36:15 -169.589400 0.372811 BFGS: 272 16:36:16 -169.346271 0.366223 BFGS: 273 16:36:16 -169.104155 0.359697 BFGS: 274 16:36:16 -168.863043 0.353234 BFGS: 275 16:36:16 -168.622940 0.346832 BFGS: 276 16:36:16 -168.383843 0.340491 BFGS: 277 16:36:17 -168.145743 0.334213 BFGS: 278 16:36:17 -167.908642 0.327994 BFGS: 279 16:36:17 -167.672551 0.321835 BFGS: 280 16:36:17 -167.437459 0.315734 BFGS: 281 16:36:17 -167.203378 0.309692 BFGS: 282 16:36:17 -166.970286 0.303708 BFGS: 283 16:36:18 -166.738205 0.297781 BFGS: 284 16:36:18 -166.507325 0.327376 BFGS: 285 16:36:18 -166.276604 0.286098 BFGS: 286 16:36:18 -166.050289 0.280384 BFGS: 287 16:36:18 -165.824949 0.274726 BFGS: 288 16:36:19 -165.600586 0.269122 BFGS: 289 16:36:19 -165.377197 0.263573 BFGS: 290 16:36:19 -165.154798 0.258076 BFGS: 291 16:36:20 -164.933379 0.252633 BFGS: 292 16:36:20 -164.712953 0.247241 BFGS: 293 16:36:20 -164.493526 0.241901 BFGS: 294 16:36:20 -164.275090 0.236612 BFGS: 295 16:36:20 -164.057663 0.231374 BFGS: 296 16:36:20 -163.841238 0.226186 BFGS: 297 16:36:20 -163.626097 0.220880 BFGS: 298 16:36:20 -163.411711 0.215793 BFGS: 299 16:36:20 -163.198354 0.210756 BFGS: 300 16:36:21 -162.986037 0.205767 BFGS: 301 16:36:21 -162.778424 0.170680 BFGS: 302 16:36:21 -162.574612 0.196023 BFGS: 303 16:36:21 -162.380416 0.176628 BFGS: 304 16:36:21 -162.193861 0.179211 BFGS: 305 16:36:21 -162.004833 0.182218 BFGS: 306 16:36:21 -161.825545 0.184192 BFGS: 307 16:36:21 -161.654569 0.186269 BFGS: 308 16:36:22 -161.484860 0.188291 BFGS: 309 16:36:22 -161.316469 0.190255 BFGS: 310 16:36:22 -161.149437 0.192162 BFGS: 311 16:36:22 -160.983818 0.194009 BFGS: 312 16:36:22 -160.815581 0.152718 BFGS: 313 16:36:22 -160.657937 0.197495 BFGS: 314 16:36:22 -160.511988 0.198700 BFGS: 315 16:36:22 -160.367238 0.199845 BFGS: 316 16:36:22 -160.223889 0.200929 BFGS: 317 16:36:22 -160.082002 0.201950 BFGS: 318 16:36:23 -159.941633 0.202905 BFGS: 319 16:36:23 -159.802844 0.203791 BFGS: 320 16:36:23 -159.665716 0.204607 BFGS: 321 16:36:23 -159.530334 0.205349 BFGS: 322 16:36:23 -159.396779 0.206013 BFGS: 323 16:36:23 -159.265162 0.206596 BFGS: 324 16:36:23 -159.135602 0.207095 BFGS: 325 16:36:23 -159.008218 0.207503 BFGS: 326 16:36:23 -158.883154 0.207817 BFGS: 327 16:36:23 -158.760562 0.208030 BFGS: 328 16:36:23 -158.640612 0.208137 BFGS: 329 16:36:23 -158.523482 0.208129 BFGS: 330 16:36:23 -158.409372 0.208000 BFGS: 331 16:36:23 -158.298482 0.207742 BFGS: 332 16:36:23 -158.191033 0.207347 BFGS: 333 16:36:24 -158.087242 0.206806 BFGS: 334 16:36:24 -157.987330 0.206109 BFGS: 335 16:36:24 -157.891524 0.205247 BFGS: 336 16:36:24 -157.800053 0.204211 BFGS: 337 16:36:24 -157.713132 0.202990 BFGS: 338 16:36:24 -157.630989 0.201575 BFGS: 339 16:36:25 -157.553840 0.199955 BFGS: 340 16:36:25 -157.481912 0.198120 BFGS: 341 16:36:25 -157.415425 0.196057 BFGS: 342 16:36:25 -157.354618 0.193754 BFGS: 343 16:36:25 -157.299750 0.191199 BFGS: 344 16:36:25 -157.251079 0.188375 BFGS: 345 16:36:26 -157.208917 0.185268 BFGS: 346 16:36:26 -157.173585 0.181858 BFGS: 347 16:36:26 -157.145471 0.178126 BFGS: 348 16:36:26 -157.125015 0.174046 BFGS: 349 16:36:26 -157.112723 0.169592 BFGS: 350 16:36:26 -157.109197 0.164729 BFGS: 351 16:36:26 -157.115168 0.159419 BFGS: 352 16:36:26 -157.131503 0.153613 BFGS: 353 16:36:26 -157.159286 0.147254 BFGS: 354 16:36:26 -157.198326 0.140539 BFGS: 355 16:36:26 -157.247399 0.133689 BFGS: 356 16:36:26 -157.306318 0.126707 BFGS: 357 16:36:26 -157.374911 0.119596 BFGS: 358 16:36:26 -157.453067 0.112359 BFGS: 359 16:36:27 -157.540701 0.111555 BFGS: 360 16:36:27 -157.637783 0.110801 BFGS: 361 16:36:27 -157.743824 0.171417 BFGS: 362 16:36:27 -157.866692 0.108620 BFGS: 363 16:36:27 -157.923142 0.171171 BFGS: 364 16:36:28 -157.964547 0.172031 BFGS: 365 16:36:28 -158.012987 0.172750 BFGS: 366 16:36:28 -158.068980 0.173318 BFGS: 367 16:36:28 -158.133055 0.173722 BFGS: 368 16:36:28 -158.205766 0.173950 BFGS: 369 16:36:29 -158.287697 0.173988 BFGS: 370 16:36:29 -158.379448 0.173824 BFGS: 371 16:36:29 -158.481638 0.173441 BFGS: 372 16:36:29 -158.594934 0.172824 BFGS: 373 16:36:29 -158.720049 0.171955 BFGS: 374 16:36:30 -158.857755 0.170815 BFGS: 375 16:36:30 -159.009582 0.101033 BFGS: 376 16:36:30 -159.041662 0.168144 BFGS: 377 16:36:30 -159.054945 0.166393 BFGS: 378 16:36:30 -159.072642 0.097092 BFGS: 379 16:36:30 -159.155693 0.162051 BFGS: 380 16:36:31 -159.229544 0.159523 BFGS: 381 16:36:31 -159.305578 0.156972 BFGS: 382 16:36:31 -159.383839 0.154397 BFGS: 383 16:36:31 -159.464368 0.151797 BFGS: 384 16:36:31 -159.547787 0.082817 BFGS: 385 16:36:31 -159.609229 0.081419 BFGS: 386 16:36:31 -159.768344 0.144140 BFGS: 387 16:36:31 -159.928347 0.074056 BFGS: 388 16:36:31 -159.991996 0.072657 BFGS: 389 16:36:32 -160.190116 0.068286 BFGS: 390 16:36:32 -160.388506 0.063881 BFGS: 391 16:36:32 -160.587057 0.059447 BFGS: 392 16:36:32 -160.785589 0.054983 BFGS: 393 16:36:32 -160.983763 0.050495 BFGS: 394 16:36:32 -161.180799 0.047380 BFGS: 395 16:36:32 -161.305887 0.049817 BFGS: 396 16:36:32 -161.386616 0.051369 BFGS: 397 16:36:32 -161.547310 0.054412 BFGS: 398 16:36:32 -161.684695 0.056953 BFGS: 399 16:36:33 -161.798737 0.058994 BFGS: 400 16:36:33 -161.891653 0.060587 BFGS: 401 16:36:33 -161.965953 0.061791 BFGS: 402 16:36:33 -162.023803 0.062659 BFGS: 403 16:36:33 -162.066927 0.063232 BFGS: 404 16:36:33 -162.096666 0.063543 BFGS: 405 16:36:33 -162.114051 0.063620 BFGS: 406 16:36:33 -162.119894 0.063485 BFGS: 407 16:36:34 -162.115137 0.063176 BFGS: 408 16:36:34 -162.101828 0.062735 BFGS: 409 16:36:34 -162.080600 0.078342 BFGS: 410 16:36:34 -162.086312 0.076702 BFGS: 411 16:36:34 -162.092745 0.076587 BFGS: 412 16:36:34 -162.099885 0.076896 BFGS: 413 16:36:35 -162.107734 0.077163 BFGS: 414 16:36:35 -162.116290 0.077388 BFGS: 415 16:36:35 -162.125542 0.077570 BFGS: 416 16:36:35 -162.135501 0.077711 BFGS: 417 16:36:35 -162.147385 0.063215 BFGS: 418 16:36:35 -162.149639 0.077997 BFGS: 419 16:36:36 -162.155172 0.078135 BFGS: 420 16:36:36 -162.162289 0.063707 BFGS: 421 16:36:36 -162.165548 0.078361 BFGS: 422 16:36:36 -162.170845 0.078444 BFGS: 423 16:36:36 -162.176439 0.078506 BFGS: 424 16:36:37 -162.182256 0.078547 BFGS: 425 16:36:37 -162.189750 0.064901 BFGS: 426 16:36:37 -162.194013 0.078568 BFGS: 427 16:36:38 -162.201331 0.078527 BFGS: 428 16:36:38 -162.208911 0.078465 BFGS: 429 16:36:38 -162.216749 0.078382 BFGS: 430 16:36:39 -162.224848 0.078278 BFGS: 431 16:36:39 -162.233206 0.078153 BFGS: 432 16:36:39 -162.241837 0.078008 BFGS: 433 16:36:39 -162.250737 0.077841 BFGS: 434 16:36:39 -162.259901 0.077653 BFGS: 435 16:36:40 -162.269336 0.077444 BFGS: 436 16:36:40 -162.280858 0.069039 BFGS: 437 16:36:40 -162.287301 0.076923 BFGS: 438 16:36:41 -162.297785 0.076545 BFGS: 439 16:36:41 -162.308561 0.076145 BFGS: 440 16:36:41 -162.319618 0.075722 BFGS: 441 16:36:41 -162.330954 0.075274 BFGS: 442 16:36:41 -162.342588 0.074800 BFGS: 443 16:36:42 -162.354496 0.074299 BFGS: 444 16:36:42 -162.366702 0.073770 BFGS: 445 16:36:42 -162.379201 0.073213 BFGS: 446 16:36:42 -162.391988 0.072625 BFGS: 447 16:36:42 -162.405074 0.072006 BFGS: 448 16:36:43 -162.418455 0.071352 BFGS: 449 16:36:43 -162.432264 0.070721 BFGS: 450 16:36:43 -162.446253 0.069994 BFGS: 451 16:36:43 -162.460525 0.069226 BFGS: 452 16:36:43 -162.475110 0.068419 BFGS: 453 16:36:44 -162.489983 0.067571 BFGS: 454 16:36:44 -162.505168 0.066680 BFGS: 455 16:36:44 -162.520670 0.065749 BFGS: 456 16:36:44 -162.536488 0.064778 BFGS: 457 16:36:44 -162.552680 0.063772 BFGS: 458 16:36:45 -162.569298 0.062742 BFGS: 459 16:36:45 -162.586564 0.061709 BFGS: 460 16:36:45 -162.599820 0.061010 BFGS: 461 16:36:46 -162.612760 0.060548 BFGS: 462 16:36:46 -162.615961 0.060878 BFGS: 463 16:36:46 -162.604407 0.062080 BFGS: 464 16:36:46 -162.590953 0.063097 BFGS: 465 16:36:46 -162.578077 0.064004 BFGS: 466 16:36:46 -162.567223 0.064764 BFGS: 467 16:36:47 -162.561099 0.065214 BFGS: 468 16:36:47 -162.565132 0.064975 BFGS: 469 16:36:47 -162.594685 0.074267 BFGS: 470 16:36:47 -162.668795 0.095310 BFGS: 471 16:36:47 -162.730158 0.101850 BFGS: 472 16:36:48 -162.785053 0.104270 BFGS: 473 16:36:48 -162.843432 0.109715 BFGS: 474 16:36:48 -162.910737 0.111083 BFGS: 475 16:36:48 -162.993057 0.107827 BFGS: 476 16:36:49 -163.101459 0.097675 BFGS: 477 16:36:49 -163.213322 0.080909 BFGS: 478 16:36:49 -163.317961 0.058235 BFGS: 479 16:36:49 -163.412338 0.028196 BFGS: 480 16:36:49 -163.432803 0.011143 BFGS: 481 16:36:49 -163.421350 0.009263 BFGS: 482 16:36:49 -163.406165 0.008312 BFGS: 483 16:36:50 -163.401851 0.008143 BFGS: 484 16:36:50 -163.399671 0.008077 BFGS: 485 16:36:50 -163.399439 0.008092 BFGS: 486 16:36:50 -163.400525 0.008154 BFGS: 487 16:36:51 -163.401841 0.008218 BFGS: 488 16:36:51 -163.402903 0.008269 BFGS: 489 16:36:51 -163.403540 0.008300 BFGS: 490 16:36:51 -163.404020 0.008324 BFGS: 491 16:36:52 -163.404165 0.008332 BFGS: 492 16:36:52 -163.404457 0.008350 BFGS: 493 16:36:52 -163.404592 0.008359 BFGS: 494 16:36:52 -163.404972 0.008385 BFGS: 495 16:36:53 -163.405444 0.008421 BFGS: 496 16:36:53 -163.406180 0.008481 BFGS: 497 16:36:53 -163.407175 0.008575 BFGS: 498 16:36:53 -163.408379 0.008720 BFGS: 499 16:36:53 -163.409259 0.008935 BFGS: 500 16:36:53 -163.407931 0.009693 BFGS: 501 16:36:53 -163.398775 0.013726 BFGS: 502 16:36:54 -163.370203 0.019010 BFGS: 503 16:36:54 -163.324157 0.022766 BFGS: 504 16:36:54 -163.256597 0.024627 BFGS: 505 16:36:54 -163.155618 0.023579 BFGS: 506 16:36:55 -162.953882 0.013945 BFGS: 507 16:36:55 -162.931644 0.006816 BFGS: 508 16:36:55 -162.955907 0.001894 BFGS: 509 16:36:55 -163.004129 0.001596 BFGS: 510 16:36:55 -163.023196 0.001093 BFGS: 511 16:36:55 -163.026411 0.000145 BFGS: 512 16:36:55 -163.022405 0.000208 BFGS: 513 16:36:55 -163.020273 0.000094 BFGS: 514 16:36:55 -163.020414 0.000025 BFGS: 515 16:36:55 -163.020904 0.000022 BFGS: 516 16:36:56 -163.021034 0.000003 BFGS: 517 16:36:56 -163.020946 0.000003 BFGS: 518 16:36:56 -163.020898 0.000000 BFGS: 519 16:36:56 -163.020912 0.000000 BFGS: 520 16:36:56 -163.020918 0.000000 BFGS: 521 16:36:56 -163.020917 0.000000 BFGS: 522 16:36:56 -163.020917 0.000000 BFGS: 523 16:36:56 -163.020917 0.000000 BFGS: 524 16:36:56 -163.020917 0.000000 BFGS: 525 16:36:56 -163.020917 0.000000 BFGS: 526 16:36:57 -163.020917 0.000000 Minimization converged after 526 steps. Maximum force component: 3.3767420556936425e-09 eV/Angstrom Maximum stress component: 3.758900317312855e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[4.38706575e-01 0.00000000e+00 1.97654601e-30] [5.61293425e-01 7.93482448e-33 1.00000000e+00] [9.38706575e-01 5.00000000e-01 5.00000000e-01] [6.12934253e-02 5.00000000e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 2.83799447e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.27855931e-01 5.00000000e-01 1.61395500e-17] [8.72144069e-01 5.00000000e-01 1.00000000e+00] [6.27855931e-01 5.73994245e-32 5.00000000e-01] [3.72144069e-01 3.16686480e-32 5.00000000e-01] [3.00977591e-01 5.00000000e-01 4.98792843e-18] [6.99022409e-01 5.00000000e-01 0.00000000e+00] [8.00977591e-01 5.14615530e-32 5.00000000e-01] [1.99022409e-01 3.76065195e-32 5.00000000e-01]] cellpar = Cell([[45.641643408684615, -3.7615805255130775e-31, 2.602833617531043e-14], [2.820908565843643e-47, 6.2274596077281075, -8.41696887582886e-17], [1.22181074510056e-30, -8.806132093975364e-17, 7.982216477841214]]) forces = [[ 8.39665494e-11 -6.92014821e-43 4.78841122e-26] [-8.39665494e-11 6.92014821e-43 -4.78841122e-26] [ 8.39665494e-11 -6.92014821e-43 4.78841122e-26] [-8.39665494e-11 6.92014821e-43 -4.78841122e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.26478890e-09 -1.04238256e-41 7.21278818e-25] [-1.26478890e-09 1.04238256e-41 -7.21278818e-25] [ 1.26478890e-09 -1.04238256e-41 7.21278818e-25] [-1.26478890e-09 1.04238256e-41 -7.21278818e-25] [ 3.37674206e-09 -2.78296008e-41 1.92567513e-24] [-3.37674206e-09 2.78296008e-41 -1.92567513e-24] [ 3.37674206e-09 -2.78296008e-41 1.92567513e-24] [-3.37674206e-09 2.78296008e-41 -1.92567513e-24]] stress = [ 3.75890032e-11 1.33117095e-11 -6.97225459e-12 2.95579329e-27 -5.78626306e-42 -1.69147735e-58] energy per atom = -11.644351223609647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0