element(s): ['Ca', 'Mg'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2298', '1.6166169', '0.061878855', '0.83144812'] model name: MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Mg', 'Mg'] representative atom coordinates = [[0.33333333 0.66666667 0.56187886] [0. 0. 0. ] [0.16855188 0.33710376 0.25 ]] spacegroup = 194 cell = [[6.2298, 0, 0], [-3.1149, 5.3951650604963, 0], [0, 0, 10.0712]] ========================================= Step Time Energy fmax BFGS: 0 17:26:12 -10.002577 3.7374 BFGS: 1 17:26:12 -10.704844 3.4905 BFGS: 2 17:26:12 -11.247580 3.3288 BFGS: 3 17:26:12 -11.721723 3.1700 BFGS: 4 17:26:12 -12.157622 3.0131 BFGS: 5 17:26:12 -12.566176 2.8585 BFGS: 6 17:26:12 -12.951894 2.7068 BFGS: 7 17:26:12 -13.316839 2.5584 BFGS: 8 17:26:12 -13.662076 2.4137 BFGS: 9 17:26:12 -13.988260 2.2729 BFGS: 10 17:26:12 -14.295892 2.1364 BFGS: 11 17:26:12 -14.585436 2.0041 BFGS: 12 17:26:12 -14.857354 1.8762 BFGS: 13 17:26:12 -15.112123 1.7526 BFGS: 14 17:26:12 -15.350239 1.6333 BFGS: 15 17:26:12 -15.572210 1.5182 BFGS: 16 17:26:12 -15.778552 1.4073 BFGS: 17 17:26:12 -15.969784 1.3005 BFGS: 18 17:26:12 -16.146423 1.1976 BFGS: 19 17:26:12 -16.308983 1.0986 BFGS: 20 17:26:12 -16.457968 1.0034 BFGS: 21 17:26:12 -16.593878 0.9119 BFGS: 22 17:26:12 -16.717197 0.8239 BFGS: 23 17:26:12 -16.828402 0.7394 BFGS: 24 17:26:12 -16.927957 0.6583 BFGS: 25 17:26:12 -17.016311 0.5804 BFGS: 26 17:26:12 -17.093905 0.5057 BFGS: 27 17:26:12 -17.161164 0.4340 BFGS: 28 17:26:12 -17.218502 0.3653 BFGS: 29 17:26:12 -17.266319 0.2994 BFGS: 30 17:26:12 -17.305003 0.2364 BFGS: 31 17:26:12 -17.334930 0.1759 BFGS: 32 17:26:12 -17.356465 0.1181 BFGS: 33 17:26:12 -17.369956 0.0628 BFGS: 34 17:26:12 -17.375743 0.0195 BFGS: 35 17:26:12 -17.376048 0.0195 BFGS: 36 17:26:12 -17.376079 0.0194 BFGS: 37 17:26:12 -17.376329 0.0180 BFGS: 38 17:26:12 -17.376551 0.0270 BFGS: 39 17:26:12 -17.376805 0.0441 BFGS: 40 17:26:12 -17.377010 0.0498 BFGS: 41 17:26:12 -17.377286 0.0468 BFGS: 42 17:26:12 -17.377647 0.0326 BFGS: 43 17:26:12 -17.377982 0.0124 BFGS: 44 17:26:12 -17.378123 0.0044 BFGS: 45 17:26:12 -17.378143 0.0014 BFGS: 46 17:26:12 -17.378144 0.0010 BFGS: 47 17:26:12 -17.378144 0.0010 BFGS: 48 17:26:12 -17.378144 0.0010 BFGS: 49 17:26:12 -17.378144 0.0010 BFGS: 50 17:26:12 -17.378145 0.0011 BFGS: 51 17:26:12 -17.378145 0.0014 BFGS: 52 17:26:12 -17.378146 0.0011 BFGS: 53 17:26:12 -17.378146 0.0004 BFGS: 54 17:26:12 -17.378146 0.0000 BFGS: 55 17:26:12 -17.378146 0.0000 BFGS: 56 17:26:12 -17.378146 0.0000 BFGS: 57 17:26:12 -17.378146 0.0000 BFGS: 58 17:26:12 -17.378146 0.0000 Minimization converged after 58 steps. Maximum force component: 1.1494349272771618e-10 eV/Angstrom Maximum stress component: 9.655579680409792e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.33333330e-01 6.66666670e-01 5.57031785e-01] [6.66666663e-01 3.33333337e-01 5.70317846e-02] [6.66666663e-01 3.33333337e-01 4.42968215e-01] [3.33333330e-01 6.66666670e-01 9.42968215e-01] [9.99999997e-01 3.33333337e-09 1.90601320e-61] [9.99999997e-01 3.33333337e-09 5.00000000e-01] [1.71515586e-01 3.43031182e-01 2.50000000e-01] [6.56968818e-01 8.28484414e-01 2.50000000e-01] [1.71515586e-01 8.28484414e-01 2.50000000e-01] [8.28484407e-01 6.56968825e-01 7.50000000e-01] [3.43031175e-01 1.71515593e-01 7.50000000e-01] [8.28484407e-01 1.71515593e-01 7.50000000e-01]] cellpar = Cell([[7.114245329215138, -7.058242501478486e-17, -6.449885362626175e-37], [-3.557122664607569, 6.161117183855101, -1.4952175944572173e-37], [4.179889513305366e-38, -3.386696913575529e-36, 11.427283641758017]]) forces = [[-1.09612305e-32 6.32846937e-33 -2.74573836e-11] [ 1.82687175e-32 -1.89854081e-32 -2.74573836e-11] [ 2.92299480e-32 -2.53138775e-32 2.74573836e-11] [-3.28836915e-32 6.32846937e-33 2.74573836e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.39178400e-26 -1.14943493e-10 1.17376788e-32] [ 9.95439847e-11 5.74717464e-11 -1.46720985e-32] [-9.95439847e-11 5.74717464e-11 5.28195546e-32] [ 1.39178400e-26 1.14943493e-10 -8.80606053e-48] [-9.95439847e-11 -5.74717464e-11 1.34278426e-47] [ 9.95439847e-11 -5.74717464e-11 -4.62178207e-48]] stress = [ 7.64277963e-13 7.64277963e-13 -9.65557968e-13 1.16715013e-34 1.74459456e-49 -2.37334395e-28] energy per atom = -1.4481788206691235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0