element(s): ['Ca', 'O'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2956', '2.1117247', '0.39074146'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.39074146]] spacegroup = 139 cell = [[3.2956, 0, 0], [0, 3.2956, 0], [0, 0, 6.9594]] ========================================= Step Time Energy fmax BFGS: 0 13:45:35 -29.850587 6.9201 BFGS: 1 13:45:35 -31.984900 11.8240 BFGS: 2 13:45:35 -34.604058 11.8508 BFGS: 3 13:45:35 -37.057107 9.8564 BFGS: 4 13:45:35 -38.659706 7.7752 BFGS: 5 13:45:35 -39.649886 6.3734 BFGS: 6 13:45:35 -40.282783 5.6282 BFGS: 7 13:45:35 -40.701608 4.9835 BFGS: 8 13:45:35 -40.987962 4.4188 BFGS: 9 13:45:35 -41.177278 3.9238 BFGS: 10 13:45:35 -41.305511 3.4818 BFGS: 11 13:45:35 -41.384629 3.1505 BFGS: 12 13:45:35 -41.421688 2.7380 BFGS: 13 13:45:35 -41.429982 2.4237 BFGS: 14 13:45:35 -41.417906 2.1426 BFGS: 15 13:45:35 -41.385266 1.8920 BFGS: 16 13:45:35 -41.338324 1.6374 BFGS: 17 13:45:35 -41.279230 1.4401 BFGS: 18 13:45:35 -41.210007 1.2664 BFGS: 19 13:45:35 -41.131800 1.1147 BFGS: 20 13:45:35 -41.048430 0.9825 BFGS: 21 13:45:35 -40.959037 0.8696 BFGS: 22 13:45:35 -40.867901 0.7726 BFGS: 23 13:45:35 -40.772143 0.6914 BFGS: 24 13:45:35 -40.678351 0.6566 BFGS: 25 13:45:35 -40.583040 0.6773 BFGS: 26 13:45:35 -40.484114 0.6970 BFGS: 27 13:45:35 -40.393274 0.7098 BFGS: 28 13:45:35 -40.302060 0.7171 BFGS: 29 13:45:35 -40.216501 0.7187 BFGS: 30 13:45:35 -40.131457 0.7159 BFGS: 31 13:45:35 -40.052521 0.7098 BFGS: 32 13:45:35 -39.977098 0.7007 BFGS: 33 13:45:35 -39.905193 0.6892 BFGS: 34 13:45:35 -39.836789 0.6756 BFGS: 35 13:45:35 -39.771773 0.6602 BFGS: 36 13:45:35 -39.707874 0.6430 BFGS: 37 13:45:35 -39.649023 0.6249 BFGS: 38 13:45:35 -39.592976 0.6056 BFGS: 39 13:45:35 -39.539535 0.5850 BFGS: 40 13:45:35 -39.488519 0.6157 BFGS: 41 13:45:35 -39.439758 0.6586 BFGS: 42 13:45:35 -39.390468 0.6998 BFGS: 43 13:45:35 -39.344316 0.7393 BFGS: 44 13:45:35 -39.298793 0.8128 BFGS: 45 13:45:35 -39.260980 0.8516 BFGS: 46 13:45:35 -39.224694 0.8888 BFGS: 47 13:45:35 -39.190315 0.8869 BFGS: 48 13:45:35 -39.156551 0.9594 BFGS: 49 13:45:35 -39.128681 0.9544 BFGS: 50 13:45:35 -39.100896 1.0265 BFGS: 51 13:45:35 -39.078180 1.0588 BFGS: 52 13:45:35 -39.056237 1.0896 BFGS: 53 13:45:35 -39.035080 1.1191 BFGS: 54 13:45:35 -39.014039 1.1473 BFGS: 55 13:45:35 -38.994387 1.1743 BFGS: 56 13:45:35 -38.975461 1.2003 BFGS: 57 13:45:35 -38.957239 1.2252 BFGS: 58 13:45:35 -38.939695 1.2491 BFGS: 59 13:45:35 -38.922836 1.2721 BFGS: 60 13:45:35 -38.906611 1.2942 BFGS: 61 13:45:35 -38.891031 1.3155 BFGS: 62 13:45:35 -38.876088 1.3359 BFGS: 63 13:45:35 -38.861749 1.3556 BFGS: 64 13:45:35 -38.848021 1.3745 BFGS: 65 13:45:35 -38.834898 1.3926 BFGS: 66 13:45:35 -38.822369 1.4101 BFGS: 67 13:45:35 -38.809393 1.4266 BFGS: 68 13:45:35 -38.797997 1.4427 BFGS: 69 13:45:35 -38.787186 1.4582 BFGS: 70 13:45:35 -38.775939 1.4731 BFGS: 71 13:45:35 -38.763553 1.4870 BFGS: 72 13:45:35 -38.754399 1.5007 BFGS: 73 13:45:35 -38.744498 1.5138 BFGS: 74 13:45:35 -38.736480 1.5264 BFGS: 75 13:45:35 -38.729038 1.5385 BFGS: 76 13:45:35 -38.722188 1.5502 BFGS: 77 13:45:35 -38.715930 1.5613 BFGS: 78 13:45:35 -38.710260 1.5720 BFGS: 79 13:45:35 -38.705176 1.5822 BFGS: 80 13:45:35 -38.700711 1.5920 BFGS: 81 13:45:35 -38.696865 1.6013 BFGS: 82 13:45:35 -38.690923 1.6093 BFGS: 83 13:45:35 -38.688273 1.6178 BFGS: 84 13:45:35 -38.686230 1.6259 BFGS: 85 13:45:35 -38.684815 1.6336 BFGS: 86 13:45:35 -38.682773 1.6408 BFGS: 87 13:45:35 -38.682665 1.6478 BFGS: 88 13:45:35 -38.683211 1.6544 BFGS: 89 13:45:35 -38.684401 1.6606 BFGS: 90 13:45:35 -38.686328 1.6665 BFGS: 91 13:45:35 -38.688919 1.6720 BFGS: 92 13:45:35 -38.692195 1.6772 BFGS: 93 13:45:35 -38.696181 1.6821 BFGS: 94 13:45:35 -38.700900 1.6867 BFGS: 95 13:45:35 -38.703668 1.6903 BFGS: 96 13:45:35 -38.709776 1.6942 BFGS: 97 13:45:35 -38.716627 1.6978 BFGS: 98 13:45:35 -38.723853 1.7010 BFGS: 99 13:45:35 -38.732226 1.7040 BFGS: 100 13:45:35 -38.741298 1.7067 BFGS: 101 13:45:35 -38.751174 1.7091 BFGS: 102 13:45:35 -38.761468 1.7496 BFGS: 103 13:45:35 -38.776954 1.7520 BFGS: 104 13:45:35 -38.793224 1.7542 BFGS: 105 13:45:35 -38.810384 1.7560 BFGS: 106 13:45:35 -38.828368 1.7659 BFGS: 107 13:45:35 -38.847176 1.7878 BFGS: 108 13:45:35 -38.866883 1.8088 BFGS: 109 13:45:35 -38.887445 1.8288 BFGS: 110 13:45:35 -38.908858 1.8479 BFGS: 111 13:45:35 -38.931140 1.8661 BFGS: 112 13:45:35 -38.954346 1.8833 BFGS: 113 13:45:35 -38.978419 1.8997 BFGS: 114 13:45:35 -39.003381 1.9152 BFGS: 115 13:45:35 -39.029224 1.9297 BFGS: 116 13:45:35 -39.055958 1.9434 BFGS: 117 13:45:35 -39.083600 1.9562 BFGS: 118 13:45:35 -39.112162 1.9681 BFGS: 119 13:45:35 -39.141625 1.9791 BFGS: 120 13:45:35 -39.171988 1.9891 BFGS: 121 13:45:35 -39.203254 1.9983 BFGS: 122 13:45:35 -39.235430 2.0066 BFGS: 123 13:45:35 -39.268511 2.0140 BFGS: 124 13:45:35 -39.302489 2.0205 BFGS: 125 13:45:35 -39.336031 2.0268 BFGS: 126 13:45:35 -39.371750 2.0314 BFGS: 127 13:45:35 -39.408405 2.0351 BFGS: 128 13:45:35 -39.445967 2.0379 BFGS: 129 13:45:35 -39.484402 2.0398 BFGS: 130 13:45:35 -39.523726 2.0407 BFGS: 131 13:45:35 -39.563917 2.0406 BFGS: 132 13:45:35 -39.604972 2.0396 BFGS: 133 13:45:35 -39.646942 2.0376 BFGS: 134 13:45:36 -39.689723 2.0346 BFGS: 135 13:45:36 -39.732358 2.0310 BFGS: 136 13:45:36 -39.776799 2.0260 BFGS: 137 13:45:36 -39.821325 2.0194 BFGS: 138 13:45:36 -39.867327 2.0124 BFGS: 139 13:45:36 -39.914116 2.0043 BFGS: 140 13:45:36 -39.961683 1.9951 BFGS: 141 13:45:36 -40.010025 1.9847 BFGS: 142 13:45:36 -40.059113 1.9732 BFGS: 143 13:45:36 -40.108919 1.9604 BFGS: 144 13:45:36 -40.159419 1.9464 BFGS: 145 13:45:36 -40.210598 1.9311 BFGS: 146 13:45:36 -40.262439 1.9145 BFGS: 147 13:45:36 -40.314869 1.8965 BFGS: 148 13:45:36 -40.367905 1.8771 BFGS: 149 13:45:36 -40.421484 1.8562 BFGS: 150 13:45:36 -40.475598 1.8337 BFGS: 151 13:45:36 -40.530163 1.8097 BFGS: 152 13:45:36 -40.585188 1.7841 BFGS: 153 13:45:36 -40.640582 1.7566 BFGS: 154 13:45:36 -40.697677 1.7272 BFGS: 155 13:45:36 -40.755849 1.6961 BFGS: 156 13:45:36 -40.812183 1.6633 BFGS: 157 13:45:36 -40.868733 1.6284 BFGS: 158 13:45:36 -40.925373 1.5912 BFGS: 159 13:45:36 -40.982075 1.5516 BFGS: 160 13:45:36 -41.038779 1.5094 BFGS: 161 13:45:36 -41.094345 1.4649 BFGS: 162 13:45:36 -41.152042 1.4172 BFGS: 163 13:45:36 -41.208209 1.3664 BFGS: 164 13:45:36 -41.264022 1.3123 BFGS: 165 13:45:36 -41.319457 1.2544 BFGS: 166 13:45:36 -41.374395 1.1925 BFGS: 167 13:45:36 -41.428756 1.1262 BFGS: 168 13:45:36 -41.482450 1.0548 BFGS: 169 13:45:36 -41.535423 0.9779 BFGS: 170 13:45:36 -41.587587 0.8945 BFGS: 171 13:45:36 -41.638908 0.8035 BFGS: 172 13:45:36 -41.689392 0.7034 BFGS: 173 13:45:36 -41.740498 0.5912 BFGS: 174 13:45:36 -41.789930 0.4636 BFGS: 175 13:45:36 -41.842892 0.3114 BFGS: 176 13:45:36 -41.898676 0.1006 BFGS: 177 13:45:36 -41.904279 0.0651 BFGS: 178 13:45:36 -41.926999 0.0658 BFGS: 179 13:45:36 -41.949490 0.1619 BFGS: 180 13:45:36 -41.973429 0.2292 BFGS: 181 13:45:36 -41.999293 0.2697 BFGS: 182 13:45:36 -42.029292 0.2847 BFGS: 183 13:45:36 -42.059221 0.2791 BFGS: 184 13:45:36 -42.093912 0.2466 BFGS: 185 13:45:36 -42.129736 0.1808 BFGS: 186 13:45:36 -42.162396 0.0636 BFGS: 187 13:45:36 -42.159253 0.0238 BFGS: 188 13:45:36 -42.149647 0.0024 BFGS: 189 13:45:36 -42.148345 0.0005 BFGS: 190 13:45:36 -42.148218 0.0000 BFGS: 191 13:45:36 -42.148219 0.0000 BFGS: 192 13:45:36 -42.148220 0.0000 BFGS: 193 13:45:36 -42.148219 0.0000 BFGS: 194 13:45:36 -42.148219 0.0000 BFGS: 195 13:45:36 -42.148219 0.0000 BFGS: 196 13:45:36 -42.148219 0.0000 BFGS: 197 13:45:36 -42.148219 0.0000 BFGS: 198 13:45:36 -42.148219 0.0000 BFGS: 199 13:45:36 -42.148219 0.0000 BFGS: 200 13:45:36 -42.148219 0.0000 BFGS: 201 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-42.148219 0.0000 BFGS: 9989 13:46:41 -42.148219 0.0000 BFGS: 9990 13:46:41 -42.148219 0.0000 BFGS: 9991 13:46:41 -42.148219 0.0000 BFGS: 9992 13:46:41 -42.148219 0.0000 BFGS: 9993 13:46:41 -42.148219 0.0000 BFGS: 9994 13:46:41 -42.148219 0.0000 BFGS: 9995 13:46:41 -42.148219 0.0000 BFGS: 9996 13:46:41 -42.148219 0.0000 BFGS: 9997 13:46:41 -42.148219 0.0000 BFGS: 9998 13:46:41 -42.148219 0.0000 BFGS: 9999 13:46:41 -42.148219 0.0000 BFGS: 10000 13:46:41 -42.148219 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.755315316858481e-09 eV/Angstrom Maximum stress component: 6.539471096695309e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.41886812] [0. 0. 0.58113188] [0.5 0.5 0.91886812] [0.5 0.5 0.08113188]] cellpar = Cell([[3.156304811231164, -3.3362392488470836e-34, 9.230158260647846e-30], [-2.917048989186735e-34, 3.15630481123055, -7.525333823875367e-16], [1.7458591269202262e-29, -2.676527738730698e-15, 16.644999316261945]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.18326692e-39 -1.40786094e-24 8.75531532e-09] [-9.18326692e-39 1.40786094e-24 -8.75531532e-09] [-1.55617833e-31 -1.40786094e-24 8.75531532e-09] [ 1.55617833e-31 1.40786094e-24 -8.75531532e-09]] stress = [ 3.19423861e-10 3.19423861e-10 -6.53947110e-10 1.06121040e-24 -1.94106160e-38 2.91942502e-53] energy per atom = -7.024703231899065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0