element(s): ['Ga'] AFLOW prototype label: A_oC40_63_2cf3g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5959', '1.285903', '0.49246407', '0.99994518', '0.21340616', '0.39342112', '0.99751753', '0.2773131', '0.94908387', '0.62563937', '0.29385601', '0.77128637', '0.13906362'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0.99994518 0.25 ] [0. 0.21340616 0.25 ] [0. 0.39342112 0.99751753] [0.2773131 0.94908387 0.25 ] [0.62563937 0.29385601 0.25 ] [0.77128637 0.13906362 0.25 ]] spacegroup = 63 cell = [[10.5959, 0, 0], [0, 13.6253, 0], [0, 0, 5.2181]] ========================================= Step Time Energy fmax BFGS: 0 16:34:37 -158.558244 6.4037 BFGS: 1 16:34:37 -159.524859 6.4357 BFGS: 2 16:34:37 -160.490477 6.4656 BFGS: 3 16:34:37 -161.455313 6.4987 BFGS: 4 16:34:37 -162.418947 6.5271 BFGS: 5 16:34:37 -163.381913 6.5550 BFGS: 6 16:34:37 -164.344510 6.5839 BFGS: 7 16:34:37 -165.306679 6.6109 BFGS: 8 16:34:37 -166.269113 6.6381 BFGS: 9 16:34:37 -167.232588 6.6646 BFGS: 10 16:34:37 -168.197341 6.6904 BFGS: 11 16:34:37 -169.163643 6.7159 BFGS: 12 16:34:37 -170.131965 6.7408 BFGS: 13 16:34:37 -171.102814 6.7654 BFGS: 14 16:34:37 -172.076635 6.7894 BFGS: 15 16:34:37 -173.053669 6.8129 BFGS: 16 16:34:37 -174.034211 6.8358 BFGS: 17 16:34:37 -175.018497 6.8582 BFGS: 18 16:34:37 -176.006753 6.8801 BFGS: 19 16:34:37 -176.999160 6.9014 BFGS: 20 16:34:37 -177.995691 6.9221 BFGS: 21 16:34:37 -178.996376 6.9422 BFGS: 22 16:34:37 -180.001229 6.9625 BFGS: 23 16:34:37 -181.010181 6.9814 BFGS: 24 16:34:37 -182.023140 6.9996 BFGS: 25 16:34:37 -183.040052 7.0172 BFGS: 26 16:34:37 -184.060892 7.0340 BFGS: 27 16:34:37 -185.085406 7.0501 BFGS: 28 16:34:38 -186.113427 7.0664 BFGS: 29 16:34:38 -187.145086 7.0815 BFGS: 30 16:34:38 -188.180061 7.0956 BFGS: 31 16:34:38 -189.217947 7.1088 BFGS: 32 16:34:38 -190.258428 7.1211 BFGS: 33 16:34:38 -191.300991 7.1328 BFGS: 34 16:34:38 -192.345661 7.1435 BFGS: 35 16:34:38 -193.391789 7.1534 BFGS: 36 16:34:38 -194.439205 7.1627 BFGS: 37 16:34:38 -195.487774 7.1712 BFGS: 38 16:34:38 -196.537231 7.1788 BFGS: 39 16:34:38 -197.587135 7.1868 BFGS: 40 16:34:38 -198.637151 7.1932 BFGS: 41 16:34:38 -199.687190 7.1991 BFGS: 42 16:34:38 -200.737106 7.2045 BFGS: 43 16:34:38 -201.786843 7.2099 BFGS: 44 16:34:38 -202.836429 7.2147 BFGS: 45 16:34:38 -203.885897 7.2209 BFGS: 46 16:34:38 -204.935870 7.2272 BFGS: 47 16:34:38 -205.985485 7.2314 BFGS: 48 16:34:38 -207.034972 7.2352 BFGS: 49 16:34:38 -208.084339 7.2386 BFGS: 50 16:34:38 -209.133689 7.2418 BFGS: 51 16:34:38 -210.182822 7.2442 BFGS: 52 16:34:38 -211.229993 7.2455 BFGS: 53 16:34:38 -212.275372 7.2465 BFGS: 54 16:34:38 -213.319614 7.2456 BFGS: 55 16:34:38 -214.362514 7.2455 BFGS: 56 16:34:38 -215.404530 7.2422 BFGS: 57 16:34:38 -216.445127 7.2376 BFGS: 58 16:34:38 -217.483827 7.2318 BFGS: 59 16:34:38 -218.520581 7.2246 BFGS: 60 16:34:38 -219.555076 7.2159 BFGS: 61 16:34:38 -220.587000 7.2059 BFGS: 62 16:34:38 -221.616429 7.2001 BFGS: 63 16:34:38 -222.643054 7.1896 BFGS: 64 16:34:38 -223.666202 7.1750 BFGS: 65 16:34:38 -224.685260 7.1589 BFGS: 66 16:34:38 -225.699865 7.1432 BFGS: 67 16:34:38 -226.709068 7.1242 BFGS: 68 16:34:39 -227.713268 7.1044 BFGS: 69 16:34:39 -228.712020 7.0831 BFGS: 70 16:34:39 -229.705093 7.0592 BFGS: 71 16:34:39 -230.691878 7.0329 BFGS: 72 16:34:39 -231.671786 7.0066 BFGS: 73 16:34:39 -232.644537 6.9791 BFGS: 74 16:34:39 -233.610395 6.9488 BFGS: 75 16:34:39 -234.568478 6.9165 BFGS: 76 16:34:39 -235.518512 6.8846 BFGS: 77 16:34:39 -236.460232 6.8463 BFGS: 78 16:34:39 -237.392810 6.8080 BFGS: 79 16:34:39 -238.316570 6.7670 BFGS: 80 16:34:39 -239.230445 6.7262 BFGS: 81 16:34:39 -240.134653 6.6796 BFGS: 82 16:34:39 -241.028566 6.6294 BFGS: 83 16:34:39 -241.911658 6.5773 BFGS: 84 16:34:39 -242.783453 6.5222 BFGS: 85 16:34:39 -243.643931 6.4652 BFGS: 86 16:34:39 -244.492368 6.4106 BFGS: 87 16:34:39 -245.329098 6.3611 BFGS: 88 16:34:39 -246.153400 6.3149 BFGS: 89 16:34:39 -246.964661 6.2634 BFGS: 90 16:34:39 -247.762799 6.2106 BFGS: 91 16:34:39 -248.547866 6.1558 BFGS: 92 16:34:39 -249.319223 6.1021 BFGS: 93 16:34:39 -250.076749 6.0418 BFGS: 94 16:34:39 -250.820170 5.9816 BFGS: 95 16:34:39 -251.549819 5.9165 BFGS: 96 16:34:39 -252.264589 5.8578 BFGS: 97 16:34:39 -252.965308 5.7869 BFGS: 98 16:34:39 -253.650069 5.7223 BFGS: 99 16:34:39 -254.321389 5.6483 BFGS: 100 16:34:39 -254.976288 5.5819 BFGS: 101 16:34:39 -255.616957 5.5035 BFGS: 102 16:34:39 -256.241176 5.4345 BFGS: 103 16:34:39 -256.850002 5.3543 BFGS: 104 16:34:40 -257.442505 5.2772 BFGS: 105 16:34:40 -258.018898 5.1949 BFGS: 106 16:34:40 -258.579006 5.1120 BFGS: 107 16:34:40 -259.122859 5.0257 BFGS: 108 16:34:40 -259.650163 4.9399 BFGS: 109 16:34:40 -260.160899 4.8515 BFGS: 110 16:34:40 -260.655150 4.7620 BFGS: 111 16:34:40 -261.132967 4.6701 BFGS: 112 16:34:40 -261.594397 4.5770 BFGS: 113 16:34:40 -262.039200 4.4820 BFGS: 114 16:34:40 -262.467551 4.3870 BFGS: 115 16:34:40 -262.879484 4.2896 BFGS: 116 16:34:40 -263.275254 4.1914 BFGS: 117 16:34:40 -263.654924 4.0914 BFGS: 118 16:34:40 -264.018722 3.9932 BFGS: 119 16:34:40 -264.366706 3.8909 BFGS: 120 16:34:40 -264.699248 3.7901 BFGS: 121 16:34:40 -265.016487 3.6865 BFGS: 122 16:34:40 -265.318816 3.5852 BFGS: 123 16:34:40 -265.606510 3.4794 BFGS: 124 16:34:40 -265.880605 3.3848 BFGS: 125 16:34:40 -266.141127 3.2788 BFGS: 126 16:34:40 -266.388120 3.1767 BFGS: 127 16:34:40 -266.622182 3.0687 BFGS: 128 16:34:40 -266.843579 2.9672 BFGS: 129 16:34:40 -267.053048 2.8598 BFGS: 130 16:34:40 -267.250947 2.7619 BFGS: 131 16:34:40 -267.438041 2.6559 BFGS: 132 16:34:40 -267.614549 2.5562 BFGS: 133 16:34:40 -267.781501 2.4522 BFGS: 134 16:34:40 -267.938969 2.3551 BFGS: 135 16:34:40 -268.088361 2.2522 BFGS: 136 16:34:40 -268.229378 2.1620 BFGS: 137 16:34:41 -268.364102 2.0598 BFGS: 138 16:34:41 -268.491353 1.9761 BFGS: 139 16:34:41 -268.613701 1.8770 BFGS: 140 16:34:41 -268.729871 1.7904 BFGS: 141 16:34:41 -268.841936 1.6982 BFGS: 142 16:34:41 -268.949450 1.6140 BFGS: 143 16:34:41 -269.053825 1.5288 BFGS: 144 16:34:41 -269.154742 1.5178 BFGS: 145 16:34:41 -269.253380 1.6387 BFGS: 146 16:34:41 -269.350058 1.7564 BFGS: 147 16:34:41 -269.445063 1.8721 BFGS: 148 16:34:41 -269.538751 1.9842 BFGS: 149 16:34:41 -269.631628 2.0940 BFGS: 150 16:34:41 -269.723917 2.2027 BFGS: 151 16:34:41 -269.816103 2.3074 BFGS: 152 16:34:41 -269.908147 2.4079 BFGS: 153 16:34:41 -270.000418 2.5061 BFGS: 154 16:34:41 -270.092854 2.6008 BFGS: 155 16:34:41 -270.185695 2.6937 BFGS: 156 16:34:41 -270.279046 2.7829 BFGS: 157 16:34:41 -270.372941 2.8694 BFGS: 158 16:34:41 -270.467446 2.9534 BFGS: 159 16:34:41 -270.562715 3.0348 BFGS: 160 16:34:41 -270.658675 3.1130 BFGS: 161 16:34:41 -270.755405 3.1890 BFGS: 162 16:34:41 -270.852889 3.2643 BFGS: 163 16:34:41 -270.951201 3.3351 BFGS: 164 16:34:41 -271.050269 3.4022 BFGS: 165 16:34:41 -271.150076 3.4678 BFGS: 166 16:34:41 -271.250644 3.5293 BFGS: 167 16:34:41 -271.352015 3.5889 BFGS: 168 16:34:41 -271.453991 3.6450 BFGS: 169 16:34:42 -271.556736 3.6992 BFGS: 170 16:34:42 -271.660133 3.7496 BFGS: 171 16:34:42 -271.764367 3.7980 BFGS: 172 16:34:42 -271.869164 3.8427 BFGS: 173 16:34:42 -271.974663 3.8854 BFGS: 174 16:34:42 -272.080797 3.9238 BFGS: 175 16:34:42 -272.187696 3.9598 BFGS: 176 16:34:42 -272.295141 3.9912 BFGS: 177 16:34:42 -272.403399 4.0224 BFGS: 178 16:34:42 -272.512277 4.0474 BFGS: 179 16:34:42 -272.621874 4.0707 BFGS: 180 16:34:42 -272.732208 4.0883 BFGS: 181 16:34:42 -272.843318 4.1041 BFGS: 182 16:34:42 -272.955244 4.1138 BFGS: 183 16:34:42 -273.068030 4.1193 BFGS: 184 16:34:42 -273.181741 4.1194 BFGS: 185 16:34:42 -273.296274 4.1168 BFGS: 186 16:34:42 -273.411813 4.1083 BFGS: 187 16:34:42 -273.528489 4.0949 BFGS: 188 16:34:42 -273.646547 4.0770 BFGS: 189 16:34:42 -273.765726 4.0532 BFGS: 190 16:34:42 -273.886378 4.0224 BFGS: 191 16:34:42 -274.005595 3.9890 BFGS: 192 16:34:42 -274.123278 3.9475 BFGS: 193 16:34:42 -274.239620 3.9010 BFGS: 194 16:34:42 -274.354748 3.8494 BFGS: 195 16:34:42 -274.468667 3.7928 BFGS: 196 16:34:42 -274.581713 3.7311 BFGS: 197 16:34:42 -274.693951 3.6656 BFGS: 198 16:34:42 -274.805593 3.5941 BFGS: 199 16:34:42 -274.916645 3.5180 BFGS: 200 16:34:42 -275.027260 3.4370 BFGS: 201 16:34:43 -275.137445 3.3535 BFGS: 202 16:34:43 -275.247273 3.2636 BFGS: 203 16:34:43 -275.356684 3.1698 BFGS: 204 16:34:43 -275.465713 3.0737 BFGS: 205 16:34:43 -275.574208 2.9719 BFGS: 206 16:34:43 -275.682173 2.8659 BFGS: 207 16:34:43 -275.789400 2.7564 BFGS: 208 16:34:43 -275.895812 2.6432 BFGS: 209 16:34:43 -276.001138 2.5267 BFGS: 210 16:34:43 -276.105217 2.4069 BFGS: 211 16:34:43 -276.207722 2.2839 BFGS: 212 16:34:43 -276.308410 2.1582 BFGS: 213 16:34:43 -276.406900 2.0293 BFGS: 214 16:34:43 -276.502868 1.8982 BFGS: 215 16:34:43 -276.595933 1.7652 BFGS: 216 16:34:43 -276.685564 1.6293 BFGS: 217 16:34:43 -276.771997 1.5190 BFGS: 218 16:34:43 -276.853819 1.4220 BFGS: 219 16:34:43 -276.930913 1.3210 BFGS: 220 16:34:43 -277.002699 1.2080 BFGS: 221 16:34:43 -277.068624 1.0922 BFGS: 222 16:34:43 -277.128033 0.9620 BFGS: 223 16:34:43 -277.180346 0.8303 BFGS: 224 16:34:43 -277.224579 0.6804 BFGS: 225 16:34:43 -277.259895 0.5258 BFGS: 226 16:34:43 -277.284928 0.3419 BFGS: 227 16:34:43 -277.297274 0.1365 BFGS: 228 16:34:43 -277.298837 0.0761 BFGS: 229 16:34:43 -277.300947 0.0673 BFGS: 230 16:34:43 -277.303533 0.0301 BFGS: 231 16:34:43 -277.303766 0.0153 BFGS: 232 16:34:43 -277.303800 0.0079 BFGS: 233 16:34:44 -277.303824 0.0085 BFGS: 234 16:34:44 -277.303855 0.0055 BFGS: 235 16:34:44 -277.303869 0.0041 BFGS: 236 16:34:44 -277.303872 0.0032 BFGS: 237 16:34:44 -277.303873 0.0032 BFGS: 238 16:34:44 -277.303874 0.0025 BFGS: 239 16:34:44 -277.303874 0.0015 BFGS: 240 16:34:44 -277.303874 0.0010 BFGS: 241 16:34:44 -277.303874 0.0010 BFGS: 242 16:34:44 -277.303875 0.0010 BFGS: 243 16:34:44 -277.303875 0.0007 BFGS: 244 16:34:44 -277.303875 0.0002 BFGS: 245 16:34:44 -277.303875 0.0001 BFGS: 246 16:34:44 -277.303875 0.0000 BFGS: 247 16:34:44 -277.303875 0.0000 BFGS: 248 16:34:44 -277.303875 0.0000 BFGS: 249 16:34:44 -277.303875 0.0000 BFGS: 250 16:34:44 -277.303875 0.0000 BFGS: 251 16:34:44 -277.303875 0.0000 BFGS: 252 16:34:44 -277.303875 0.0000 BFGS: 253 16:34:44 -277.303875 0.0000 BFGS: 254 16:34:44 -277.303875 0.0000 Minimization converged after 254 steps. Maximum force component: 6.520574693147549e-09 eV/Angstrom Maximum stress component: 2.7154155503593203e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[1.84974528e-34 4.59644240e-02 2.50000000e-01] [1.52864623e-34 9.54035576e-01 7.50000000e-01] [5.00000000e-01 5.45964424e-01 2.50000000e-01] [5.00000000e-01 4.54035576e-01 7.50000000e-01] [7.83678206e-37 2.43929687e-01 2.50000000e-01] [3.94525291e-36 7.56070313e-01 7.50000000e-01] [5.00000000e-01 7.43929687e-01 2.50000000e-01] [5.00000000e-01 2.56070313e-01 7.50000000e-01] [1.30972635e-36 4.07507693e-01 9.98584765e-01] [0.00000000e+00 5.92492307e-01 4.98584765e-01] [1.00559510e-37 4.07507693e-01 5.01415235e-01] [0.00000000e+00 5.92492307e-01 1.41523471e-03] [5.00000000e-01 9.07507693e-01 9.98584765e-01] [5.00000000e-01 9.24923072e-02 4.98584765e-01] [5.00000000e-01 9.07507693e-01 5.01415235e-01] [5.00000000e-01 9.24923072e-02 1.41523471e-03] [2.58940384e-01 9.63163742e-01 2.50000000e-01] [7.41059616e-01 3.68362575e-02 7.50000000e-01] [7.41059616e-01 9.63163742e-01 2.50000000e-01] [2.58940384e-01 3.68362575e-02 7.50000000e-01] [7.58940384e-01 4.63163742e-01 2.50000000e-01] [2.41059616e-01 5.36836258e-01 7.50000000e-01] [2.41059616e-01 4.63163742e-01 2.50000000e-01] [7.58940384e-01 5.36836258e-01 7.50000000e-01] [6.46083940e-01 3.01499387e-01 2.50000000e-01] [3.53916060e-01 6.98500613e-01 7.50000000e-01] [3.53916060e-01 3.01499387e-01 2.50000000e-01] [6.46083940e-01 6.98500613e-01 7.50000000e-01] [1.46083940e-01 8.01499387e-01 2.50000000e-01] [8.53916060e-01 1.98500613e-01 7.50000000e-01] [8.53916060e-01 8.01499387e-01 2.50000000e-01] [1.46083940e-01 1.98500613e-01 7.50000000e-01] [7.53576168e-01 1.40034230e-01 2.50000000e-01] [2.46423832e-01 8.59965770e-01 7.50000000e-01] [2.46423832e-01 1.40034230e-01 2.50000000e-01] [7.53576168e-01 8.59965770e-01 7.50000000e-01] [2.53576168e-01 6.40034230e-01 2.50000000e-01] [7.46423832e-01 3.59965770e-01 7.50000000e-01] [7.46423832e-01 6.40034230e-01 2.50000000e-01] [2.53576168e-01 3.59965770e-01 7.50000000e-01]] cellpar = Cell([[7.91830119919464, 6.446733670041628e-37, 0.0], [-2.1217042469239917e-36, 13.033838380068742, 0.0], [0.0, 0.0, 4.3405621270583055]]) forces = [[-6.91644022e-46 4.24883742e-09 0.00000000e+00] [ 6.91644022e-46 -4.24883742e-09 0.00000000e+00] [-1.95201195e-31 4.24883742e-09 0.00000000e+00] [ 3.90402391e-31 -4.24883742e-09 0.00000000e+00] [ 9.76005977e-32 2.52122737e-09 0.00000000e+00] [-9.76005977e-32 -2.52122737e-09 -4.28012471e-31] [-4.10416231e-46 2.52122737e-09 0.00000000e+00] [ 4.10416231e-46 -2.52122737e-09 -8.56024942e-31] [ 3.75582557e-46 -2.30724068e-09 -1.93605189e-09] [-3.75582557e-46 2.30724068e-09 -1.93605189e-09] [ 3.75582557e-46 -2.30724068e-09 1.93605189e-09] [-3.75582557e-46 2.30724068e-09 1.93605189e-09] [ 3.75582557e-46 -2.30724068e-09 -1.93605189e-09] [-3.75582557e-46 2.30724068e-09 -1.93605189e-09] [ 3.75582557e-46 -2.30724068e-09 1.93605189e-09] [-3.75582557e-46 2.30724068e-09 1.93605189e-09] [ 3.57390562e-09 2.05247227e-09 -1.71204988e-30] [-3.57390562e-09 -2.05247227e-09 1.71204988e-30] [-3.57390562e-09 2.05247227e-09 -1.71204988e-30] [ 3.57390562e-09 -2.05247227e-09 1.71204988e-30] [ 3.57390562e-09 2.05247227e-09 -1.71204988e-30] [-3.57390562e-09 -2.05247227e-09 8.56024942e-31] [-3.57390562e-09 2.05247227e-09 0.00000000e+00] [ 3.57390562e-09 -2.05247227e-09 8.56024942e-31] [-6.52057469e-09 -3.20077037e-09 8.56024942e-31] [ 6.52057469e-09 3.20077037e-09 -8.56024942e-31] [ 6.52057469e-09 -3.20077037e-09 2.56807483e-30] [-6.52057469e-09 3.20077037e-09 -2.56807483e-30] [-6.52057469e-09 -3.20077037e-09 -2.56807483e-30] [ 6.52057469e-09 3.20077037e-09 2.56807483e-30] [ 6.52057469e-09 -3.20077037e-09 -1.71204988e-30] [-6.52057469e-09 3.20077037e-09 1.71204988e-30] [ 2.12143992e-09 6.01013334e-10 8.56024942e-31] [-2.12143992e-09 -6.01013334e-10 -8.56024942e-31] [-2.12143992e-09 6.01013334e-10 8.56024942e-31] [ 2.12143992e-09 -6.01013334e-10 -8.56024942e-31] [ 2.12143992e-09 6.01013334e-10 8.56024942e-31] [-2.12143992e-09 -6.01013334e-10 -8.56024942e-31] [-2.12143992e-09 6.01013334e-10 1.71204988e-30] [ 2.12143992e-09 -6.01013334e-10 -1.71204988e-30]] stress = [-6.21525780e-11 -2.71541555e-10 -2.00519206e-10 0.00000000e+00 0.00000000e+00 3.82178357e-33] energy per atom = -6.932596868419239 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0