element(s): ['Ca'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5236'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.5236, 0, 0], [0, 5.5236, 0], [0, 0, 5.5236]] ========================================= Step Time Energy fmax BFGS: 0 15:14:23 -34.412973 3.854197 BFGS: 1 15:14:23 -33.989904 3.624272 BFGS: 2 15:14:23 -33.576825 3.409254 BFGS: 3 15:14:23 -33.173463 3.360373 BFGS: 4 15:14:23 -32.779569 3.158498 BFGS: 5 15:14:23 -32.394679 2.969619 BFGS: 6 15:14:23 -32.018600 2.792607 BFGS: 7 15:14:23 -31.651051 2.626605 BFGS: 8 15:14:23 -31.291777 2.470823 BFGS: 9 15:14:23 -30.940511 2.324539 BFGS: 10 15:14:23 -30.596989 2.187095 BFGS: 11 15:14:23 -30.260963 2.057882 BFGS: 12 15:14:23 -29.932520 1.935802 BFGS: 13 15:14:23 -29.610746 1.821510 BFGS: 14 15:14:23 -29.295811 1.713872 BFGS: 15 15:14:23 -28.987477 1.612459 BFGS: 16 15:14:23 -28.685572 1.516855 BFGS: 17 15:14:23 -28.389870 1.426695 BFGS: 18 15:14:23 -28.100202 1.341627 BFGS: 19 15:14:23 -27.816381 1.261329 BFGS: 20 15:14:23 -27.538233 1.185502 BFGS: 21 15:14:23 -27.265591 1.113868 BFGS: 22 15:14:23 -26.998284 1.046171 BFGS: 23 15:14:23 -26.736384 0.896067 BFGS: 24 15:14:23 -26.479291 0.836627 BFGS: 25 15:14:23 -26.227072 0.864118 BFGS: 26 15:14:23 -25.979656 0.727332 BFGS: 27 15:14:23 -25.736792 0.758659 BFGS: 28 15:14:23 -25.498530 0.629584 BFGS: 29 15:14:23 -25.264594 0.584622 BFGS: 30 15:14:23 -25.034912 0.542067 BFGS: 31 15:14:23 -24.809367 0.501783 BFGS: 32 15:14:23 -24.587728 0.539842 BFGS: 33 15:14:23 -24.370259 0.427510 BFGS: 34 15:14:24 -24.156480 0.393287 BFGS: 35 15:14:24 -23.946422 0.360861 BFGS: 36 15:14:24 -23.739983 0.330132 BFGS: 37 15:14:24 -23.537079 0.301005 BFGS: 38 15:14:24 -23.337613 0.273392 BFGS: 39 15:14:24 -23.142023 0.246544 BFGS: 40 15:14:24 -22.949098 0.221814 BFGS: 41 15:14:24 -22.759372 0.198349 BFGS: 42 15:14:24 -22.572766 0.176085 BFGS: 43 15:14:24 -22.389207 0.154955 BFGS: 44 15:14:24 -22.208605 0.134905 BFGS: 45 15:14:24 -22.030906 0.115874 BFGS: 46 15:14:24 -21.856027 0.097812 BFGS: 47 15:14:24 -21.683910 0.080666 BFGS: 48 15:14:24 -21.514179 0.123556 BFGS: 49 15:14:24 -21.347686 0.048941 BFGS: 50 15:14:24 -21.239683 0.039234 BFGS: 51 15:14:24 -21.076916 0.012579 BFGS: 52 15:14:24 -21.116155 0.009307 BFGS: 53 15:14:24 -21.228565 0.000235 BFGS: 54 15:14:24 -21.225788 0.000005 BFGS: 55 15:14:24 -21.225843 0.000000 BFGS: 56 15:14:24 -21.225843 0.000000 BFGS: 57 15:14:24 -21.225842 0.000000 BFGS: 58 15:14:24 -21.225843 0.000000 BFGS: 59 15:14:24 -21.225843 0.000000 BFGS: 60 15:14:24 -21.225843 0.000000 BFGS: 61 15:14:24 -21.225843 0.000000 BFGS: 62 15:14:24 -21.225843 0.000000 BFGS: 63 15:14:24 -21.225843 0.000000 BFGS: 64 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15:14:26 -21.225961 0.038017 BFGS: 168 15:14:26 -21.222405 0.000295 BFGS: 169 15:14:26 -21.222431 0.000293 BFGS: 170 15:14:26 -21.225815 0.000002 BFGS: 171 15:14:26 -21.226032 0.038024 BFGS: 172 15:14:26 -21.225815 0.000002 BFGS: 173 15:14:26 -21.225815 0.000002 BFGS: 174 15:14:26 -21.225816 0.000002 BFGS: 175 15:14:26 -21.226004 0.038021 BFGS: 176 15:14:26 -21.225788 0.000005 BFGS: 177 15:14:26 -21.225788 0.000005 BFGS: 178 15:14:26 -21.225788 0.000005 BFGS: 179 15:14:26 -21.225788 0.000005 BFGS: 180 15:14:26 -21.225788 0.000005 BFGS: 181 15:14:26 -21.225788 0.000005 BFGS: 182 15:14:26 -21.225788 0.000005 BFGS: 183 15:14:26 -21.225788 0.000005 BFGS: 184 15:14:26 -21.225788 0.000005 BFGS: 185 15:14:26 -21.225788 0.000005 BFGS: 186 15:14:26 -21.225788 0.000005 BFGS: 187 15:14:26 -21.225788 0.000005 BFGS: 188 15:14:26 -21.225788 0.000005 BFGS: 189 15:14:26 -21.225788 0.000005 BFGS: 190 15:14:26 -21.225788 0.000005 BFGS: 191 15:14:26 -21.225788 0.000005 BFGS: 192 15:14:26 -21.225789 0.000005 BFGS: 193 15:14:26 -21.225789 0.000005 BFGS: 194 15:14:26 -21.225789 0.000005 BFGS: 195 15:14:26 -21.225977 0.038019 BFGS: 196 15:14:26 -21.225761 0.000007 BFGS: 197 15:14:26 -21.225761 0.000007 BFGS: 198 15:14:26 -21.225761 0.000007 BFGS: 199 15:14:26 -21.225761 0.000007 BFGS: 200 15:14:26 -21.225761 0.000007 BFGS: 201 15:14:26 -21.225761 0.000007 BFGS: 202 15:14:26 -21.225761 0.000007 BFGS: 203 15:14:26 -21.225761 0.000007 BFGS: 204 15:14:26 -21.225762 0.000007 BFGS: 205 15:14:26 -21.225762 0.000007 BFGS: 206 15:14:26 -21.225762 0.000007 BFGS: 207 15:14:27 -21.225762 0.000007 BFGS: 208 15:14:27 -21.225762 0.000007 BFGS: 209 15:14:27 -21.225762 0.000007 BFGS: 210 15:14:27 -21.225762 0.000007 BFGS: 211 15:14:27 -21.225762 0.000007 BFGS: 212 15:14:27 -21.225762 0.000007 BFGS: 213 15:14:27 -21.225762 0.000007 BFGS: 214 15:14:27 -21.225762 0.000007 BFGS: 215 15:14:27 -21.225762 0.000007 BFGS: 216 15:14:27 -21.225762 0.000007 BFGS: 217 15:14:27 -21.225762 0.000007 BFGS: 218 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-21.225029 0.000070 BFGS: 9984 15:17:13 -21.225101 0.016657 BFGS: 9985 15:17:13 -21.225029 0.000070 BFGS: 9986 15:17:13 -21.225029 0.000070 BFGS: 9987 15:17:13 -21.225029 0.000070 BFGS: 9988 15:17:13 -21.225029 0.000070 BFGS: 9989 15:17:13 -21.225029 0.000070 BFGS: 9990 15:17:13 -21.225029 0.000070 BFGS: 9991 15:17:13 -21.225101 0.016657 BFGS: 9992 15:17:13 -21.225029 0.000070 BFGS: 9993 15:17:13 -21.225029 0.000070 BFGS: 9994 15:17:13 -21.225029 0.000070 BFGS: 9995 15:17:13 -21.225029 0.000070 BFGS: 9996 15:17:13 -21.225029 0.000070 BFGS: 9997 15:17:13 -21.225029 0.000070 BFGS: 9998 15:17:13 -21.225029 0.000070 BFGS: 9999 15:17:13 -21.225029 0.000070 BFGS: 10000 15:17:13 -21.225029 0.000070 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.336274268709107e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.72355642e-46 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[8.958193341497012, -1.0128111823671122e-30, 8.347813525753413e-31], [-1.2830009690636126e-30, 8.958193341497015, -4.520032447180841e-16], [-1.7850096724707784e-31, -4.520032447180825e-16, 8.958193341497015]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.33627427e-07 6.33627427e-07 6.33627427e-07 7.01684148e-23 -1.10066694e-53 1.19017558e-53] energy per atom = -5.30625714765996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0