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 15:45:00 -158.558244 6.403662 BFGS: 1 15:45:00 -159.524859 6.435665 BFGS: 2 15:45:01 -160.490477 6.465590 BFGS: 3 15:45:01 -161.455313 6.498703 BFGS: 4 15:45:01 -162.418947 6.527135 BFGS: 5 15:45:01 -163.381913 6.555028 BFGS: 6 15:45:01 -164.344510 6.583871 BFGS: 7 15:45:01 -165.306679 6.610914 BFGS: 8 15:45:01 -166.269113 6.638071 BFGS: 9 15:45:01 -167.232588 6.664564 BFGS: 10 15:45:01 -168.197341 6.690426 BFGS: 11 15:45:01 -169.163643 6.715852 BFGS: 12 15:45:01 -170.131965 6.740818 BFGS: 13 15:45:01 -171.102814 6.765414 BFGS: 14 15:45:01 -172.076635 6.789401 BFGS: 15 15:45:01 -173.053669 6.812874 BFGS: 16 15:45:01 -174.034211 6.835820 BFGS: 17 15:45:01 -175.018497 6.858226 BFGS: 18 15:45:02 -176.006753 6.880079 BFGS: 19 15:45:02 -176.999160 6.901370 BFGS: 20 15:45:02 -177.995691 6.922077 BFGS: 21 15:45:02 -178.996376 6.942184 BFGS: 22 15:45:02 -180.001229 6.962547 BFGS: 23 15:45:02 -181.010181 6.981399 BFGS: 24 15:45:02 -182.023140 6.999591 BFGS: 25 15:45:02 -183.040052 7.017211 BFGS: 26 15:45:02 -184.060892 7.034023 BFGS: 27 15:45:02 -185.085406 7.050112 BFGS: 28 15:45:02 -186.113427 7.066386 BFGS: 29 15:45:02 -187.145086 7.081529 BFGS: 30 15:45:02 -188.180061 7.095556 BFGS: 31 15:45:02 -189.217947 7.108806 BFGS: 32 15:45:02 -190.258428 7.121071 BFGS: 33 15:45:02 -191.300991 7.132783 BFGS: 34 15:45:02 -192.345661 7.143481 BFGS: 35 15:45:02 -193.391789 7.153392 BFGS: 36 15:45:02 -194.439205 7.162750 BFGS: 37 15:45:02 -195.487774 7.171155 BFGS: 38 15:45:02 -196.537231 7.178845 BFGS: 39 15:45:02 -197.587135 7.186830 BFGS: 40 15:45:02 -198.637151 7.193230 BFGS: 41 15:45:02 -199.687190 7.199086 BFGS: 42 15:45:02 -200.737106 7.204496 BFGS: 43 15:45:02 -201.786843 7.209916 BFGS: 44 15:45:02 -202.836429 7.214708 BFGS: 45 15:45:02 -203.885897 7.220877 BFGS: 46 15:45:02 -204.935870 7.227243 BFGS: 47 15:45:03 -205.985485 7.231419 BFGS: 48 15:45:03 -207.034972 7.235245 BFGS: 49 15:45:03 -208.084339 7.238589 BFGS: 50 15:45:03 -209.133689 7.241780 BFGS: 51 15:45:03 -210.182822 7.244236 BFGS: 52 15:45:03 -211.229993 7.245546 BFGS: 53 15:45:03 -212.275372 7.246529 BFGS: 54 15:45:03 -213.319614 7.245625 BFGS: 55 15:45:03 -214.362514 7.245452 BFGS: 56 15:45:03 -215.404530 7.242182 BFGS: 57 15:45:03 -216.445127 7.237628 BFGS: 58 15:45:03 -217.483827 7.231779 BFGS: 59 15:45:03 -218.520581 7.224556 BFGS: 60 15:45:03 -219.555076 7.215937 BFGS: 61 15:45:03 -220.587000 7.205891 BFGS: 62 15:45:03 -221.616429 7.200127 BFGS: 63 15:45:03 -222.643054 7.189617 BFGS: 64 15:45:03 -223.666202 7.174967 BFGS: 65 15:45:03 -224.685260 7.158902 BFGS: 66 15:45:03 -225.699865 7.143175 BFGS: 67 15:45:03 -226.709068 7.124197 BFGS: 68 15:45:03 -227.713268 7.104440 BFGS: 69 15:45:03 -228.712020 7.083134 BFGS: 70 15:45:03 -229.705093 7.059197 BFGS: 71 15:45:03 -230.691878 7.032878 BFGS: 72 15:45:03 -231.671786 7.006601 BFGS: 73 15:45:03 -232.644537 6.979125 BFGS: 74 15:45:03 -233.610395 6.948831 BFGS: 75 15:45:03 -234.568478 6.916492 BFGS: 76 15:45:03 -235.518512 6.884558 BFGS: 77 15:45:03 -236.460232 6.846257 BFGS: 78 15:45:03 -237.392810 6.807998 BFGS: 79 15:45:03 -238.316570 6.767045 BFGS: 80 15:45:03 -239.230445 6.726213 BFGS: 81 15:45:03 -240.134653 6.679639 BFGS: 82 15:45:03 -241.028566 6.629412 BFGS: 83 15:45:04 -241.911658 6.577252 BFGS: 84 15:45:04 -242.783453 6.522169 BFGS: 85 15:45:04 -243.643931 6.465237 BFGS: 86 15:45:04 -244.492368 6.410594 BFGS: 87 15:45:04 -245.329098 6.361093 BFGS: 88 15:45:04 -246.153400 6.314858 BFGS: 89 15:45:04 -246.964661 6.263358 BFGS: 90 15:45:04 -247.762799 6.210638 BFGS: 91 15:45:04 -248.547866 6.155835 BFGS: 92 15:45:04 -249.319223 6.102075 BFGS: 93 15:45:04 -250.076749 6.041828 BFGS: 94 15:45:04 -250.820170 5.981551 BFGS: 95 15:45:04 -251.549819 5.916510 BFGS: 96 15:45:04 -252.264589 5.857848 BFGS: 97 15:45:04 -252.965308 5.786949 BFGS: 98 15:45:04 -253.650069 5.722350 BFGS: 99 15:45:04 -254.321389 5.648298 BFGS: 100 15:45:04 -254.976288 5.581870 BFGS: 101 15:45:04 -255.616957 5.503518 BFGS: 102 15:45:04 -256.241176 5.434542 BFGS: 103 15:45:04 -256.850002 5.354328 BFGS: 104 15:45:04 -257.442505 5.277236 BFGS: 105 15:45:04 -258.018898 5.194948 BFGS: 106 15:45:04 -258.579006 5.111963 BFGS: 107 15:45:04 -259.122859 5.025706 BFGS: 108 15:45:04 -259.650163 4.939933 BFGS: 109 15:45:04 -260.160899 4.851470 BFGS: 110 15:45:04 -260.655150 4.762032 BFGS: 111 15:45:04 -261.132967 4.670101 BFGS: 112 15:45:04 -261.594397 4.577030 BFGS: 113 15:45:04 -262.039200 4.482010 BFGS: 114 15:45:04 -262.467551 4.386984 BFGS: 115 15:45:04 -262.879484 4.289604 BFGS: 116 15:45:05 -263.275254 4.191437 BFGS: 117 15:45:05 -263.654924 4.091444 BFGS: 118 15:45:05 -264.018722 3.993219 BFGS: 119 15:45:05 -264.366706 3.890923 BFGS: 120 15:45:05 -264.699248 3.790112 BFGS: 121 15:45:05 -265.016487 3.686482 BFGS: 122 15:45:05 -265.318816 3.585220 BFGS: 123 15:45:05 -265.606510 3.479420 BFGS: 124 15:45:05 -265.880605 3.384848 BFGS: 125 15:45:05 -266.141127 3.278802 BFGS: 126 15:45:05 -266.388120 3.176662 BFGS: 127 15:45:05 -266.622182 3.068672 BFGS: 128 15:45:05 -266.843579 2.967221 BFGS: 129 15:45:05 -267.053048 2.859756 BFGS: 130 15:45:05 -267.250947 2.761936 BFGS: 131 15:45:05 -267.438041 2.655898 BFGS: 132 15:45:05 -267.614549 2.556169 BFGS: 133 15:45:05 -267.781501 2.452159 BFGS: 134 15:45:05 -267.938969 2.355116 BFGS: 135 15:45:05 -268.088361 2.252248 BFGS: 136 15:45:05 -268.229378 2.162016 BFGS: 137 15:45:05 -268.364102 2.059797 BFGS: 138 15:45:05 -268.491353 1.976142 BFGS: 139 15:45:05 -268.613701 1.876957 BFGS: 140 15:45:05 -268.729871 1.790389 BFGS: 141 15:45:05 -268.841936 1.698231 BFGS: 142 15:45:05 -268.949450 1.613982 BFGS: 143 15:45:05 -269.053825 1.528849 BFGS: 144 15:45:05 -269.154742 1.517753 BFGS: 145 15:45:05 -269.253380 1.638734 BFGS: 146 15:45:05 -269.350058 1.756406 BFGS: 147 15:45:05 -269.445063 1.872074 BFGS: 148 15:45:05 -269.538751 1.984155 BFGS: 149 15:45:06 -269.631628 2.094008 BFGS: 150 15:45:06 -269.723917 2.202740 BFGS: 151 15:45:06 -269.816103 2.307395 BFGS: 152 15:45:06 -269.908147 2.407909 BFGS: 153 15:45:06 -270.000418 2.506075 BFGS: 154 15:45:06 -270.092854 2.600788 BFGS: 155 15:45:06 -270.185695 2.693738 BFGS: 156 15:45:06 -270.279046 2.782878 BFGS: 157 15:45:06 -270.372941 2.869395 BFGS: 158 15:45:06 -270.467446 2.953360 BFGS: 159 15:45:06 -270.562715 3.034788 BFGS: 160 15:45:06 -270.658675 3.113010 BFGS: 161 15:45:06 -270.755405 3.188970 BFGS: 162 15:45:06 -270.852889 3.264337 BFGS: 163 15:45:06 -270.951201 3.335117 BFGS: 164 15:45:06 -271.050269 3.402222 BFGS: 165 15:45:06 -271.150076 3.467765 BFGS: 166 15:45:06 -271.250644 3.529300 BFGS: 167 15:45:06 -271.352015 3.588905 BFGS: 168 15:45:06 -271.453991 3.644985 BFGS: 169 15:45:06 -271.556736 3.699191 BFGS: 170 15:45:06 -271.660133 3.749573 BFGS: 171 15:45:06 -271.764367 3.798019 BFGS: 172 15:45:06 -271.869164 3.842662 BFGS: 173 15:45:06 -271.974663 3.885413 BFGS: 174 15:45:06 -272.080797 3.923751 BFGS: 175 15:45:06 -272.187696 3.959846 BFGS: 176 15:45:06 -272.295141 3.991221 BFGS: 177 15:45:06 -272.403399 4.022373 BFGS: 178 15:45:06 -272.512277 4.047388 BFGS: 179 15:45:06 -272.621874 4.070656 BFGS: 180 15:45:07 -272.732208 4.088301 BFGS: 181 15:45:07 -272.843318 4.104097 BFGS: 182 15:45:07 -272.955244 4.113815 BFGS: 183 15:45:07 -273.068030 4.119349 BFGS: 184 15:45:07 -273.181741 4.119445 BFGS: 185 15:45:07 -273.296274 4.116769 BFGS: 186 15:45:07 -273.411813 4.108287 BFGS: 187 15:45:07 -273.528489 4.094907 BFGS: 188 15:45:07 -273.646547 4.077002 BFGS: 189 15:45:07 -273.765726 4.053156 BFGS: 190 15:45:07 -273.886378 4.022446 BFGS: 191 15:45:07 -274.005595 3.988999 BFGS: 192 15:45:07 -274.123278 3.947475 BFGS: 193 15:45:07 -274.239620 3.900993 BFGS: 194 15:45:07 -274.354748 3.849425 BFGS: 195 15:45:07 -274.468667 3.792791 BFGS: 196 15:45:07 -274.581713 3.731075 BFGS: 197 15:45:07 -274.693951 3.665648 BFGS: 198 15:45:07 -274.805593 3.594133 BFGS: 199 15:45:07 -274.916645 3.517985 BFGS: 200 15:45:07 -275.027260 3.436989 BFGS: 201 15:45:07 -275.137445 3.353515 BFGS: 202 15:45:07 -275.247273 3.263633 BFGS: 203 15:45:07 -275.356684 3.169812 BFGS: 204 15:45:07 -275.465713 3.073658 BFGS: 205 15:45:07 -275.574208 2.971875 BFGS: 206 15:45:07 -275.682173 2.865890 BFGS: 207 15:45:07 -275.789400 2.756418 BFGS: 208 15:45:07 -275.895812 2.643202 BFGS: 209 15:45:07 -276.001138 2.526697 BFGS: 210 15:45:07 -276.105217 2.406897 BFGS: 211 15:45:07 -276.207722 2.283938 BFGS: 212 15:45:07 -276.308410 2.158182 BFGS: 213 15:45:08 -276.406900 2.029313 BFGS: 214 15:45:08 -276.502868 1.898196 BFGS: 215 15:45:08 -276.595933 1.765210 BFGS: 216 15:45:08 -276.685564 1.629257 BFGS: 217 15:45:08 -276.771997 1.518968 BFGS: 218 15:45:08 -276.853819 1.421968 BFGS: 219 15:45:08 -276.930913 1.321026 BFGS: 220 15:45:08 -277.002699 1.208048 BFGS: 221 15:45:08 -277.068624 1.092160 BFGS: 222 15:45:08 -277.128033 0.962022 BFGS: 223 15:45:08 -277.180346 0.830340 BFGS: 224 15:45:08 -277.224579 0.680444 BFGS: 225 15:45:08 -277.259895 0.525782 BFGS: 226 15:45:08 -277.284928 0.341933 BFGS: 227 15:45:08 -277.297274 0.136487 BFGS: 228 15:45:08 -277.298837 0.076098 BFGS: 229 15:45:08 -277.300947 0.067294 BFGS: 230 15:45:08 -277.303533 0.030057 BFGS: 231 15:45:08 -277.303766 0.015291 BFGS: 232 15:45:08 -277.303800 0.007859 BFGS: 233 15:45:08 -277.303824 0.008460 BFGS: 234 15:45:08 -277.303855 0.005525 BFGS: 235 15:45:08 -277.303869 0.004103 BFGS: 236 15:45:08 -277.303872 0.003153 BFGS: 237 15:45:08 -277.303873 0.003196 BFGS: 238 15:45:08 -277.303874 0.002488 BFGS: 239 15:45:08 -277.303874 0.001499 BFGS: 240 15:45:08 -277.303874 0.001006 BFGS: 241 15:45:08 -277.303874 0.000955 BFGS: 242 15:45:08 -277.303875 0.001014 BFGS: 243 15:45:08 -277.303875 0.000666 BFGS: 244 15:45:08 -277.303875 0.000206 BFGS: 245 15:45:09 -277.303875 0.000070 BFGS: 246 15:45:09 -277.303875 0.000038 BFGS: 247 15:45:09 -277.303875 0.000012 BFGS: 248 15:45:09 -277.303875 0.000003 BFGS: 249 15:45:09 -277.303875 0.000001 BFGS: 250 15:45:09 -277.303875 0.000000 BFGS: 251 15:45:09 -277.303875 0.000000 BFGS: 252 15:45:09 -277.303875 0.000000 BFGS: 253 15:45:09 -277.303875 0.000000 BFGS: 254 15:45:09 -277.303875 0.000000 Minimization converged after 254 steps. Maximum force component: 6.520548284584713e-09 eV/Angstrom Maximum stress component: 2.7154527600719176e-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 = [[0.00000000e+00 4.59644240e-02 2.50000000e-01] [0.00000000e+00 9.54035576e-01 7.50000000e-01] [5.00000000e-01 5.45964424e-01 2.50000000e-01] [5.00000000e-01 4.54035576e-01 7.50000000e-01] [0.00000000e+00 2.43929687e-01 2.50000000e-01] [0.00000000e+00 7.56070313e-01 7.50000000e-01] [5.00000000e-01 7.43929687e-01 2.50000000e-01] [5.00000000e-01 2.56070313e-01 7.50000000e-01] [0.00000000e+00 4.07507693e-01 9.98584765e-01] [1.41960458e-36 5.92492307e-01 4.98584765e-01] [2.43697829e-36 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, 2.582738779557352e-36, 0.0], [-1.8436551669661193e-36, 13.03383838006874, 0.0], [0.0, 0.0, 4.3405621270583055]]) forces = [[-6.00994859e-46 4.24877168e-09 2.14006236e-31] [ 6.00994859e-46 -4.24877168e-09 -2.14006236e-31] [-6.00994859e-46 4.24877168e-09 0.00000000e+00] [ 6.00994859e-46 -4.24877168e-09 0.00000000e+00] [-3.56635081e-46 2.52125457e-09 -4.28012471e-31] [ 3.56635081e-46 -2.52125457e-09 0.00000000e+00] [-3.56635081e-46 2.52125457e-09 -1.71204988e-30] [ 3.56635081e-46 -2.52125457e-09 0.00000000e+00] [-9.76005977e-32 -2.30725205e-09 -1.93582921e-09] [-3.26364117e-46 2.30725205e-09 -1.93582921e-09] [ 1.95201195e-31 -2.30725205e-09 1.93582921e-09] [-9.76005977e-32 2.30725205e-09 1.93582921e-09] [ 3.26364117e-46 -2.30725205e-09 -1.93582921e-09] [-3.26364117e-46 2.30725205e-09 -1.93582921e-09] [ 3.26364117e-46 -2.30725205e-09 1.93582921e-09] [-3.26364117e-46 2.30725205e-09 1.93582921e-09] [ 3.57392738e-09 2.05233124e-09 3.42409977e-30] [-3.57392738e-09 -2.05233124e-09 -3.42409977e-30] [-3.57392738e-09 2.05233124e-09 3.42409977e-30] [ 3.57392738e-09 -2.05233124e-09 -3.42409977e-30] [ 3.57392738e-09 2.05233124e-09 1.71204988e-30] [-3.57392738e-09 -2.05233124e-09 -1.71204988e-30] [-3.57392738e-09 2.05233124e-09 1.71204988e-30] [ 3.57392738e-09 -2.05233124e-09 -1.71204988e-30] [-6.52054828e-09 -3.20071220e-09 8.56024942e-31] [ 6.52054828e-09 3.20071220e-09 -8.56024942e-31] [ 6.52054828e-09 -3.20071220e-09 0.00000000e+00] [-6.52054828e-09 3.20071220e-09 0.00000000e+00] [-6.52054828e-09 -3.20071220e-09 8.56024942e-31] [ 6.52054828e-09 3.20071220e-09 -8.56024942e-31] [ 6.52054828e-09 -3.20071220e-09 1.71204988e-30] [-6.52054828e-09 3.20071220e-09 -1.71204988e-30] [ 2.12145277e-09 6.01119545e-10 8.56024942e-31] [-2.12145277e-09 -6.01119545e-10 2.56807483e-30] [-2.12145277e-09 6.01119545e-10 8.56024942e-31] [ 2.12145277e-09 -6.01119545e-10 -8.56024942e-31] [ 2.12145277e-09 6.01119545e-10 1.71204988e-30] [-2.12145277e-09 -6.01119545e-10 -1.71204988e-30] [-2.12145277e-09 6.01119545e-10 1.28403741e-30] [ 2.12145277e-09 -6.01119545e-10 -1.71204988e-30]] stress = [-6.21546499e-11 -2.71545276e-10 -2.00519345e-10 0.00000000e+00 0.00000000e+00 -9.55445892e-34] energy per atom = -6.932596868419237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0