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_001 ==== 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 13:02:43 -10.002577 3.737387 BFGS: 1 13:02:43 -10.704844 3.490512 BFGS: 2 13:02:43 -11.247580 3.328805 BFGS: 3 13:02:43 -11.721723 3.169991 BFGS: 4 13:02:43 -12.157622 3.013118 BFGS: 5 13:02:43 -12.566176 2.858535 BFGS: 6 13:02:44 -12.951894 2.706785 BFGS: 7 13:02:44 -13.316839 2.558363 BFGS: 8 13:02:44 -13.662076 2.413656 BFGS: 9 13:02:44 -13.988260 2.272940 BFGS: 10 13:02:44 -14.295892 2.136400 BFGS: 11 13:02:44 -14.585436 2.004141 BFGS: 12 13:02:45 -14.857354 1.876208 BFGS: 13 13:02:45 -15.112123 1.752601 BFGS: 14 13:02:45 -15.350239 1.633289 BFGS: 15 13:02:45 -15.572210 1.518213 BFGS: 16 13:02:45 -15.778552 1.407298 BFGS: 17 13:02:45 -15.969784 1.300459 BFGS: 18 13:02:45 -16.146423 1.197600 BFGS: 19 13:02:46 -16.308983 1.098622 BFGS: 20 13:02:46 -16.457968 1.003421 BFGS: 21 13:02:46 -16.593878 0.911892 BFGS: 22 13:02:46 -16.717197 0.823931 BFGS: 23 13:02:46 -16.828402 0.739431 BFGS: 24 13:02:46 -16.927957 0.658290 BFGS: 25 13:02:46 -17.016311 0.580405 BFGS: 26 13:02:47 -17.093905 0.505675 BFGS: 27 13:02:47 -17.161164 0.434000 BFGS: 28 13:02:47 -17.218502 0.365285 BFGS: 29 13:02:47 -17.266319 0.299432 BFGS: 30 13:02:47 -17.305003 0.236350 BFGS: 31 13:02:47 -17.334930 0.175946 BFGS: 32 13:02:48 -17.356465 0.118128 BFGS: 33 13:02:48 -17.369956 0.062803 BFGS: 34 13:02:48 -17.375743 0.019472 BFGS: 35 13:02:48 -17.376048 0.019526 BFGS: 36 13:02:48 -17.376079 0.019419 BFGS: 37 13:02:48 -17.376329 0.018013 BFGS: 38 13:02:49 -17.376551 0.026950 BFGS: 39 13:02:49 -17.376805 0.044052 BFGS: 40 13:02:49 -17.377010 0.049835 BFGS: 41 13:02:49 -17.377286 0.046776 BFGS: 42 13:02:49 -17.377647 0.032635 BFGS: 43 13:02:49 -17.377982 0.012380 BFGS: 44 13:02:50 -17.378123 0.004363 BFGS: 45 13:02:50 -17.378143 0.001436 BFGS: 46 13:02:50 -17.378144 0.001007 BFGS: 47 13:02:50 -17.378144 0.001030 BFGS: 48 13:02:50 -17.378144 0.001046 BFGS: 49 13:02:50 -17.378144 0.001039 BFGS: 50 13:02:51 -17.378145 0.001124 BFGS: 51 13:02:51 -17.378145 0.001431 BFGS: 52 13:02:51 -17.378146 0.001108 BFGS: 53 13:02:51 -17.378146 0.000402 BFGS: 54 13:02:51 -17.378146 0.000048 BFGS: 55 13:02:51 -17.378146 0.000003 BFGS: 56 13:02:52 -17.378146 0.000000 BFGS: 57 13:02:52 -17.378146 0.000000 BFGS: 58 13:02:52 -17.378146 0.000000 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