element(s): ['O', 'V'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0654', '0.74366076', '0.89651136', '123.9168', '0.89973026', '0.20174019', '0.80061207', '0.60008995', '0.7006423', '0.70133933', '0.75025857', '0.99842586', '0.99817603'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.10026974 0.79825981 0.90088181] [0.39991005 0.2993577 0.10124938] [0.24974143 0.00157414 0.24791746]] spacegroup = 14 cell = [[5.4361, 0, 0], [0, 4.5106, 0], [-2.0538994378613, 0, 5.0348861346761]] ========================================= Step Time Energy fmax BFGS: 0 14:54:32 -88.009919 49.255062 BFGS: 1 14:54:32 -97.418938 45.396140 BFGS: 2 14:54:32 -103.600620 43.069097 BFGS: 3 14:54:32 -108.564400 38.426715 BFGS: 4 14:54:32 -112.742479 34.735071 BFGS: 5 14:54:32 -116.996994 31.636353 BFGS: 6 14:54:32 -120.561898 28.821948 BFGS: 7 14:54:32 -123.743649 26.297001 BFGS: 8 14:54:33 -126.574776 23.478696 BFGS: 9 14:54:33 -129.273067 22.204616 BFGS: 10 14:54:33 -131.518881 19.388806 BFGS: 11 14:54:33 -133.688325 17.453863 BFGS: 12 14:54:33 -135.799906 15.388245 BFGS: 13 14:54:33 -137.953316 13.250723 BFGS: 14 14:54:33 -140.132538 11.055916 BFGS: 15 14:54:33 -142.298880 8.852944 BFGS: 16 14:54:33 -144.395669 6.704567 BFGS: 17 14:54:33 -146.363579 6.203373 BFGS: 18 14:54:33 -148.147748 6.096915 BFGS: 19 14:54:33 -149.707634 5.870776 BFGS: 20 14:54:33 -151.031773 5.551289 BFGS: 21 14:54:34 -152.125389 5.175387 BFGS: 22 14:54:34 -153.008507 4.775708 BFGS: 23 14:54:34 -153.716447 5.781766 BFGS: 24 14:54:34 -154.291148 6.672484 BFGS: 25 14:54:34 -154.776081 7.423736 BFGS: 26 14:54:34 -155.208338 8.063611 BFGS: 27 14:54:34 -155.617316 8.608261 BFGS: 28 14:54:34 -156.021336 9.131558 BFGS: 29 14:54:34 -156.430113 9.618230 BFGS: 30 14:54:35 -156.848825 10.064099 BFGS: 31 14:54:35 -157.278686 10.476775 BFGS: 32 14:54:35 -157.719687 10.873463 BFGS: 33 14:54:35 -158.169261 11.249280 BFGS: 34 14:54:35 -158.625130 11.621925 BFGS: 35 14:54:35 -159.081422 11.983522 BFGS: 36 14:54:35 -159.537991 12.333430 BFGS: 37 14:54:35 -159.994679 12.673159 BFGS: 38 14:54:35 -160.451715 13.000527 BFGS: 39 14:54:35 -160.908551 13.313456 BFGS: 40 14:54:35 -161.366023 13.613353 BFGS: 41 14:54:35 -161.823554 13.894470 BFGS: 42 14:54:35 -162.279077 14.148241 BFGS: 43 14:54:35 -162.726231 14.365517 BFGS: 44 14:54:35 -163.160237 14.534368 BFGS: 45 14:54:36 -163.653767 14.720755 BFGS: 46 14:54:36 -164.179648 14.850423 BFGS: 47 14:54:36 -164.674253 14.885742 BFGS: 48 14:54:36 -165.151036 14.878201 BFGS: 49 14:54:36 -165.716697 14.745703 BFGS: 50 14:54:36 -166.276038 14.787374 BFGS: 51 14:54:36 -166.918925 14.923899 BFGS: 52 14:54:36 -167.645887 15.050660 BFGS: 53 14:54:36 -168.381940 15.164301 BFGS: 54 14:54:36 -169.131584 15.264902 BFGS: 55 14:54:36 -169.896372 15.344284 BFGS: 56 14:54:36 -170.670932 15.406177 BFGS: 57 14:54:36 -171.472159 15.403255 BFGS: 58 14:54:37 -172.366996 15.670775 BFGS: 59 14:54:37 -173.098815 15.933271 BFGS: 60 14:54:37 -173.920861 16.116725 BFGS: 61 14:54:37 -174.809489 16.331054 BFGS: 62 14:54:37 -175.748594 16.569291 BFGS: 63 14:54:37 -176.743614 16.823909 BFGS: 64 14:54:37 -177.793901 17.100166 BFGS: 65 14:54:38 -178.899988 17.405738 BFGS: 66 14:54:38 -180.064423 17.724587 BFGS: 67 14:54:38 -181.283590 18.054067 BFGS: 68 14:54:38 -182.551898 18.385231 BFGS: 69 14:54:38 -183.860663 18.700716 BFGS: 70 14:54:38 -185.191667 19.000526 BFGS: 71 14:54:39 -186.513540 19.233899 BFGS: 72 14:54:39 -187.767967 19.334520 BFGS: 73 14:54:39 -189.014856 19.335225 BFGS: 74 14:54:39 -190.247087 19.262892 BFGS: 75 14:54:39 -191.422948 19.055235 BFGS: 76 14:54:39 -192.549901 18.761223 BFGS: 77 14:54:39 -193.621710 18.387541 BFGS: 78 14:54:39 -194.626489 17.968203 BFGS: 79 14:54:40 -195.621061 17.530026 BFGS: 80 14:54:40 -196.562377 17.117499 BFGS: 81 14:54:40 -197.520664 16.729618 BFGS: 82 14:54:40 -198.462756 16.376101 BFGS: 83 14:54:40 -199.431416 16.065839 BFGS: 84 14:54:41 -200.421114 15.788486 BFGS: 85 14:54:41 -201.454966 15.551959 BFGS: 86 14:54:41 -202.545232 15.367301 BFGS: 87 14:54:41 -203.744874 15.285700 BFGS: 88 14:54:41 -204.965836 15.225589 BFGS: 89 14:54:41 -206.121942 15.187183 BFGS: 90 14:54:41 -207.332652 15.362552 BFGS: 91 14:54:42 -208.631104 15.582952 BFGS: 92 14:54:42 -210.050587 15.851224 BFGS: 93 14:54:42 -211.699207 16.177137 BFGS: 94 14:54:42 -213.655777 16.590627 BFGS: 95 14:54:42 -215.935659 17.099551 BFGS: 96 14:54:42 -218.469277 17.697853 BFGS: 97 14:54:43 -221.158210 18.373711 BFGS: 98 14:54:43 -224.007450 19.068457 BFGS: 99 14:54:43 -227.032992 19.805840 BFGS: 100 14:54:43 -230.238308 20.561038 BFGS: 101 14:54:43 -233.623019 21.295751 BFGS: 102 14:54:43 -237.169955 21.978267 BFGS: 103 14:54:44 -240.844620 22.545255 BFGS: 104 14:54:44 -244.604901 22.917949 BFGS: 105 14:54:44 -248.384890 23.026477 BFGS: 106 14:54:44 -251.779200 22.672244 BFGS: 107 14:54:44 -254.825866 22.187821 BFGS: 108 14:54:44 -258.685276 21.334664 BFGS: 109 14:54:44 -261.834704 20.636388 BFGS: 110 14:54:45 -264.868856 19.940399 BFGS: 111 14:54:45 -267.638304 19.930831 BFGS: 112 14:54:45 -270.258418 20.052934 BFGS: 113 14:54:45 -272.666100 20.027546 BFGS: 114 14:54:45 -274.942446 19.967203 BFGS: 115 14:54:46 -277.022703 19.724613 BFGS: 116 14:54:46 -278.994393 19.460797 BFGS: 117 14:54:46 -280.758045 18.907196 BFGS: 118 14:54:46 -282.470971 18.466868 BFGS: 119 14:54:46 -283.924896 17.511232 BFGS: 120 14:54:46 -285.433744 17.009041 BFGS: 121 14:54:47 -286.673910 15.902738 BFGS: 122 14:54:47 -287.991789 15.342868 BFGS: 123 14:54:47 -289.197544 15.062359 BFGS: 124 14:54:47 -290.285518 16.471172 BFGS: 125 14:54:47 -291.290462 18.005210 BFGS: 126 14:54:48 -292.245442 19.259131 BFGS: 127 14:54:48 -293.173463 20.179831 BFGS: 128 14:54:48 -294.087765 20.881752 BFGS: 129 14:54:48 -294.989593 21.358425 BFGS: 130 14:54:48 -295.881109 21.650996 BFGS: 131 14:54:49 -296.756009 21.729416 BFGS: 132 14:54:49 -297.619380 21.653821 BFGS: 133 14:54:49 -298.464674 21.403038 BFGS: 134 14:54:49 -299.278921 20.966347 BFGS: 135 14:54:49 -300.061163 20.402739 BFGS: 136 14:54:50 -300.814929 19.682021 BFGS: 137 14:54:50 -301.545190 18.838264 BFGS: 138 14:54:50 -302.254157 17.872820 BFGS: 139 14:54:50 -302.945054 16.812049 BFGS: 140 14:54:50 -303.608277 15.673503 BFGS: 141 14:54:50 -304.241793 14.475448 BFGS: 142 14:54:50 -304.846079 13.231595 BFGS: 143 14:54:50 -305.417252 11.931665 BFGS: 144 14:54:50 -305.952511 10.567361 BFGS: 145 14:54:50 -306.447188 9.138413 BFGS: 146 14:54:50 -306.895935 7.639211 BFGS: 147 14:54:51 -307.291894 6.544938 BFGS: 148 14:54:51 -307.628181 5.326675 BFGS: 149 14:54:51 -307.894229 3.909309 BFGS: 150 14:54:51 -308.077350 2.243205 BFGS: 151 14:54:51 -308.156511 1.481694 BFGS: 152 14:54:51 -308.176228 1.604942 BFGS: 153 14:54:52 -308.224025 1.069513 BFGS: 154 14:54:52 -308.234362 1.128237 BFGS: 155 14:54:52 -308.257993 0.984305 BFGS: 156 14:54:52 -308.271903 0.822953 BFGS: 157 14:54:52 -308.279036 0.982725 BFGS: 158 14:54:53 -308.281675 0.825479 BFGS: 159 14:54:53 -308.284811 0.658745 BFGS: 160 14:54:53 -308.290202 0.452817 BFGS: 161 14:54:53 -308.297155 0.609384 BFGS: 162 14:54:53 -308.308163 0.891090 BFGS: 163 14:54:54 -308.320466 1.152311 BFGS: 164 14:54:54 -308.335855 1.401618 BFGS: 165 14:54:54 -308.362944 1.584807 BFGS: 166 14:54:54 -308.405553 1.728820 BFGS: 167 14:54:54 -308.469675 1.795568 BFGS: 168 14:54:55 -308.558292 1.829247 BFGS: 169 14:54:55 -308.674734 1.822656 BFGS: 170 14:54:55 -308.820999 1.857818 BFGS: 171 14:54:55 -308.998005 1.877453 BFGS: 172 14:54:56 -309.206352 1.896265 BFGS: 173 14:54:56 -309.445762 1.908060 BFGS: 174 14:54:56 -309.716026 1.932324 BFGS: 175 14:54:56 -310.015491 1.937051 BFGS: 176 14:54:57 -310.344397 1.987347 BFGS: 177 14:54:57 -310.698092 2.097423 BFGS: 178 14:54:57 -311.078529 2.346384 BFGS: 179 14:54:57 -311.478659 2.655368 BFGS: 180 14:54:57 -311.898445 2.883802 BFGS: 181 14:54:58 -312.331092 3.223291 BFGS: 182 14:54:58 -312.776950 3.370878 BFGS: 183 14:54:58 -313.223155 3.804582 BFGS: 184 14:54:58 -313.659596 4.466821 BFGS: 185 14:54:58 -314.016148 5.739403 BFGS: 186 14:54:58 -314.529462 4.591538 BFGS: 187 14:54:58 -314.952451 4.331213 BFGS: 188 14:54:58 -315.336822 4.217093 BFGS: 189 14:54:58 -315.678364 4.253802 BFGS: 190 14:54:58 -315.964972 4.486673 BFGS: 191 14:54:59 -316.189151 4.937777 BFGS: 192 14:54:59 -316.336807 4.927710 BFGS: 193 14:54:59 -316.439364 5.544674 BFGS: 194 14:54:59 -316.529287 4.854120 BFGS: 195 14:54:59 -316.646487 4.974412 BFGS: 196 14:54:59 -316.788629 4.401734 BFGS: 197 14:54:59 -316.901712 3.912670 BFGS: 198 14:54:59 -317.002672 3.759011 BFGS: 199 14:54:59 -317.169035 4.295734 BFGS: 200 14:54:59 -317.381414 4.610601 BFGS: 201 14:55:00 -317.599850 4.343627 BFGS: 202 14:55:00 -317.776960 3.325904 BFGS: 203 14:55:00 -317.862972 2.733895 BFGS: 204 14:55:00 -317.918507 2.512295 BFGS: 205 14:55:00 -317.959127 2.902064 BFGS: 206 14:55:00 -318.001809 3.253321 BFGS: 207 14:55:00 -318.032662 3.229582 BFGS: 208 14:55:00 -318.050145 2.876745 BFGS: 209 14:55:00 -318.058702 2.545479 BFGS: 210 14:55:00 -318.067447 2.282809 BFGS: 211 14:55:00 -318.080196 2.295080 BFGS: 212 14:55:00 -318.104817 2.266970 BFGS: 213 14:55:00 -318.157264 2.102566 BFGS: 214 14:55:00 -318.253717 1.713262 BFGS: 215 14:55:00 -318.352591 1.448037 BFGS: 216 14:55:00 -318.451029 1.398750 BFGS: 217 14:55:00 -318.531301 1.037717 BFGS: 218 14:55:00 -318.563428 0.439917 BFGS: 219 14:55:00 -318.566170 0.224790 BFGS: 220 14:55:00 -318.567076 0.092606 BFGS: 221 14:55:00 -318.567166 0.031784 BFGS: 222 14:55:01 -318.567195 0.013800 BFGS: 223 14:55:01 -318.567197 0.004282 BFGS: 224 14:55:01 -318.567197 0.001590 BFGS: 225 14:55:01 -318.567197 0.000403 BFGS: 226 14:55:01 -318.567197 0.000063 BFGS: 227 14:55:01 -318.567197 0.000023 BFGS: 228 14:55:01 -318.567197 0.000002 BFGS: 229 14:55:01 -318.567197 0.000000 BFGS: 230 14:55:01 -318.567197 0.000000 BFGS: 231 14:55:01 -318.567197 0.000000 BFGS: 232 14:55:01 -318.567197 0.000000 Minimization converged after 232 steps. Maximum force component: 9.465821982718388e-09 eV/Angstrom Maximum stress component: 3.7022945964654417e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.10412777 0.75 0.19793611] [0.89587223 0.25 0.30206389] [0.89587223 0.25 0.80206389] [0.10412777 0.75 0.69793611] [0.60412777 0.25 0.94793611] [0.39587223 0.75 0.55206389] [0.39587223 0.75 0.05206389] [0.60412777 0.25 0.44793611] [0.25 0.25 0.375 ] [0.75 0.75 0.125 ] [0.75 0.75 0.625 ] [0.25 0.25 0.875 ]] cellpar = Cell([[5.0373764438044475, 5.053266371448709e-17, 2.3004265344891115], [4.407558882700039e-17, 2.938617058946065, 2.8394276306469947e-17], [0.6336618154402844, 4.235404697342571e-17, 5.658167017370934]]) forces = [[-4.28667112e-09 -1.41250765e-09 -4.37934046e-09] [ 4.28667112e-09 -1.41250765e-09 4.37934046e-09] [ 4.28667112e-09 1.41250765e-09 4.37934046e-09] [-4.28667112e-09 1.41250765e-09 -4.37934046e-09] [-7.14120979e-09 5.91032951e-11 2.68130104e-09] [ 7.14120979e-09 5.91032951e-11 -2.68130104e-09] [ 7.14120979e-09 -5.91032951e-11 -2.68130104e-09] [-7.14120979e-09 -5.91032951e-11 2.68130104e-09] [ 9.46582198e-09 -5.90943565e-10 -3.38140568e-10] [-9.46582198e-09 -5.90943565e-10 3.38140568e-10] [-9.46582198e-09 5.90943565e-10 3.38140568e-10] [ 9.46582198e-09 5.90943565e-10 -3.38140568e-10]] stress = [ 2.47942967e-10 -3.70229460e-10 2.24907527e-10 3.83828322e-27 -3.66109440e-10 -2.77308010e-27] energy per atom = -26.547266425171088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_14_2e_e, while relaxed is A2B_oC6_65_h_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.