element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 17:44:42 35.805441 10.1343 BFGS: 1 17:44:42 27.593234 10.7731 BFGS: 2 17:44:42 19.065995 11.0073 BFGS: 3 17:44:42 10.517271 10.6637 BFGS: 4 17:44:42 2.446092 9.4505 BFGS: 5 17:44:43 -4.257605 6.8959 BFGS: 6 17:44:43 -8.132606 2.3205 BFGS: 7 17:44:43 -8.447149 1.3985 BFGS: 8 17:44:43 -8.546400 1.0631 BFGS: 9 17:44:43 -8.639650 0.9071 BFGS: 10 17:44:43 -8.774227 0.7768 BFGS: 11 17:44:43 -8.906867 0.7766 BFGS: 12 17:44:43 -9.038872 0.8536 BFGS: 13 17:44:43 -9.169913 0.8966 BFGS: 14 17:44:43 -9.299406 0.9172 BFGS: 15 17:44:43 -9.426776 0.9256 BFGS: 16 17:44:43 -9.551527 0.9245 BFGS: 17 17:44:43 -9.673268 0.9138 BFGS: 18 17:44:43 -9.791711 0.8962 BFGS: 19 17:44:43 -9.906662 0.8739 BFGS: 20 17:44:43 -10.018009 0.8482 BFGS: 21 17:44:43 -10.125703 0.8205 BFGS: 22 17:44:43 -10.229744 0.7915 BFGS: 23 17:44:43 -10.330171 0.7619 BFGS: 24 17:44:43 -10.427048 0.7320 BFGS: 25 17:44:43 -10.520456 0.7024 BFGS: 26 17:44:43 -10.610490 0.6731 BFGS: 27 17:44:43 -10.697251 0.6444 BFGS: 28 17:44:43 -10.780846 0.6163 BFGS: 29 17:44:43 -10.861381 0.5890 BFGS: 30 17:44:43 -10.938963 0.5624 BFGS: 31 17:44:43 -11.013699 0.5367 BFGS: 32 17:44:43 -11.085693 0.5118 BFGS: 33 17:44:43 -11.155045 0.4877 BFGS: 34 17:44:43 -11.221854 0.4645 BFGS: 35 17:44:43 -11.286215 0.4420 BFGS: 36 17:44:43 -11.348220 0.4204 BFGS: 37 17:44:43 -11.407957 0.3995 BFGS: 38 17:44:43 -11.465513 0.3793 BFGS: 39 17:44:43 -11.520968 0.3599 BFGS: 40 17:44:43 -11.574402 0.3413 BFGS: 41 17:44:43 -11.625892 0.3238 BFGS: 42 17:44:43 -11.675511 0.3069 BFGS: 43 17:44:43 -11.723328 0.2906 BFGS: 44 17:44:43 -11.769412 0.2749 BFGS: 45 17:44:43 -11.813827 0.2597 BFGS: 46 17:44:43 -11.856636 0.2451 BFGS: 47 17:44:43 -11.897899 0.2310 BFGS: 48 17:44:43 -11.937673 0.2175 BFGS: 49 17:44:43 -11.976015 0.2044 BFGS: 50 17:44:43 -12.012978 0.1918 BFGS: 51 17:44:43 -12.048612 0.1796 BFGS: 52 17:44:43 -12.082967 0.1679 BFGS: 53 17:44:43 -12.116091 0.1633 BFGS: 54 17:44:43 -12.148029 0.1595 BFGS: 55 17:44:43 -12.178824 0.1559 BFGS: 56 17:44:43 -12.208520 0.1524 BFGS: 57 17:44:43 -12.237156 0.1489 BFGS: 58 17:44:43 -12.264772 0.1456 BFGS: 59 17:44:43 -12.291404 0.1423 BFGS: 60 17:44:43 -12.317090 0.1392 BFGS: 61 17:44:43 -12.341863 0.1361 BFGS: 62 17:44:43 -12.365758 0.1332 BFGS: 63 17:44:43 -12.388806 0.1303 BFGS: 64 17:44:43 -12.411037 0.1275 BFGS: 65 17:44:43 -12.432483 0.1247 BFGS: 66 17:44:43 -12.453171 0.1221 BFGS: 67 17:44:43 -12.473128 0.1195 BFGS: 68 17:44:43 -12.492382 0.1170 BFGS: 69 17:44:43 -12.510958 0.1145 BFGS: 70 17:44:43 -12.528881 0.1121 BFGS: 71 17:44:43 -12.546173 0.1098 BFGS: 72 17:44:43 -12.562858 0.1076 BFGS: 73 17:44:43 -12.578958 0.1054 BFGS: 74 17:44:43 -12.594493 0.1032 BFGS: 75 17:44:43 -12.609485 0.1011 BFGS: 76 17:44:43 -12.623952 0.0991 BFGS: 77 17:44:43 -12.637913 0.0971 BFGS: 78 17:44:43 -12.651387 0.0952 BFGS: 79 17:44:43 -12.664390 0.0933 BFGS: 80 17:44:43 -12.676941 0.0915 BFGS: 81 17:44:43 -12.689054 0.0897 BFGS: 82 17:44:43 -12.700745 0.0879 BFGS: 83 17:44:43 -12.712030 0.0862 BFGS: 84 17:44:43 -12.722923 0.0846 BFGS: 85 17:44:43 -12.733438 0.0829 BFGS: 86 17:44:43 -12.743588 0.0814 BFGS: 87 17:44:43 -12.753386 0.0798 BFGS: 88 17:44:43 -12.762845 0.0783 BFGS: 89 17:44:43 -12.771977 0.0768 BFGS: 90 17:44:43 -12.780793 0.0754 BFGS: 91 17:44:43 -12.789304 0.0740 BFGS: 92 17:44:43 -12.797521 0.0726 BFGS: 93 17:44:43 -12.805455 0.0712 BFGS: 94 17:44:43 -12.813115 0.0699 BFGS: 95 17:44:43 -12.820511 0.0712 BFGS: 96 17:44:43 -12.827653 0.0729 BFGS: 97 17:44:43 -12.834548 0.0744 BFGS: 98 17:44:43 -12.841207 0.0758 BFGS: 99 17:44:43 -12.847637 0.0772 BFGS: 100 17:44:43 -12.853846 0.0784 BFGS: 101 17:44:43 -12.859842 0.0796 BFGS: 102 17:44:43 -12.865633 0.0808 BFGS: 103 17:44:43 -12.871225 0.0820 BFGS: 104 17:44:43 -12.876625 0.0830 BFGS: 105 17:44:43 -12.881840 0.0840 BFGS: 106 17:44:43 -12.886878 0.0849 BFGS: 107 17:44:43 -12.891742 0.0857 BFGS: 108 17:44:43 -12.896441 0.0864 BFGS: 109 17:44:43 -12.900979 0.0871 BFGS: 110 17:44:43 -12.905362 0.0877 BFGS: 111 17:44:44 -12.909596 0.0882 BFGS: 112 17:44:44 -12.913685 0.0887 BFGS: 113 17:44:44 -12.917635 0.0891 BFGS: 114 17:44:44 -12.921451 0.0895 BFGS: 115 17:44:44 -12.925136 0.0898 BFGS: 116 17:44:44 -12.928696 0.0900 BFGS: 117 17:44:44 -12.932135 0.0902 BFGS: 118 17:44:44 -12.935457 0.0904 BFGS: 119 17:44:44 -12.938666 0.0904 BFGS: 120 17:44:44 -12.941766 0.0905 BFGS: 121 17:44:44 -12.944761 0.0904 BFGS: 122 17:44:44 -12.947654 0.0904 BFGS: 123 17:44:44 -12.950450 0.0903 BFGS: 124 17:44:44 -12.953150 0.0901 BFGS: 125 17:44:44 -12.955759 0.0899 BFGS: 126 17:44:44 -12.958279 0.0897 BFGS: 127 17:44:44 -12.960726 0.0883 BFGS: 128 17:44:44 -12.963502 0.0875 BFGS: 129 17:44:44 -12.968190 0.0772 BFGS: 130 17:44:44 -12.977401 0.0813 BFGS: 131 17:44:44 -12.993550 0.1197 BFGS: 132 17:44:44 -13.012876 0.1244 BFGS: 133 17:44:44 -13.019766 0.3514 BFGS: 134 17:44:44 -13.024739 0.1726 BFGS: 135 17:44:44 -13.026050 0.0271 BFGS: 136 17:44:44 -13.026073 0.0159 BFGS: 137 17:44:44 -13.026090 0.0047 BFGS: 138 17:44:44 -13.026093 0.0056 BFGS: 139 17:44:44 -13.026144 0.0231 BFGS: 140 17:44:44 -13.026234 0.0428 BFGS: 141 17:44:44 -13.026361 0.0565 BFGS: 142 17:44:44 -13.026506 0.0647 BFGS: 143 17:44:44 -13.026717 0.0684 BFGS: 144 17:44:44 -13.027078 0.0656 BFGS: 145 17:44:44 -13.027651 0.0578 BFGS: 146 17:44:44 -13.028459 0.0465 BFGS: 147 17:44:44 -13.029420 0.0319 BFGS: 148 17:44:44 -13.030216 0.0129 BFGS: 149 17:44:44 -13.030347 0.0066 BFGS: 150 17:44:44 -13.030348 0.0049 BFGS: 151 17:44:44 -13.030349 0.0001 BFGS: 152 17:44:44 -13.030349 0.0000 BFGS: 153 17:44:44 -13.030349 0.0000 BFGS: 154 17:44:44 -13.030349 0.0000 Minimization converged after 154 steps. Maximum force component: 2.408344264755633e-10 eV/Angstrom Maximum stress component: 4.370355448078547e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.34381973e-02 8.34381973e-02 8.34381973e-02] [9.16561803e-01 9.16561803e-01 8.34381973e-02] [9.16561803e-01 8.34381973e-02 9.16561803e-01] [8.34381973e-02 9.16561803e-01 9.16561803e-01] [5.83438197e-01 5.83438197e-01 5.83438197e-01] [4.16561803e-01 4.16561803e-01 5.83438197e-01] [4.16561803e-01 5.83438197e-01 4.16561803e-01] [5.83438197e-01 4.16561803e-01 4.16561803e-01] [1.71641106e-01 0.00000000e+00 4.62447453e-33] [8.28358894e-01 0.00000000e+00 3.58768574e-33] [5.13899624e-33 1.71641106e-01 0.00000000e+00] [3.58768574e-33 8.28358894e-01 0.00000000e+00] [0.00000000e+00 4.51620899e-33 1.71641106e-01] [0.00000000e+00 0.00000000e+00 8.28358894e-01] [6.71641106e-01 5.00000000e-01 5.00000000e-01] [3.28358894e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.71641106e-01 5.00000000e-01] [5.00000000e-01 3.28358894e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.71641106e-01] [5.00000000e-01 5.00000000e-01 3.28358894e-01]] cellpar = Cell([[7.846649927403514, 2.2790830572476497e-32, -8.360155402141e-33], [2.1488468565165894e-32, 7.846649927403514, 5.268077455148736e-18], [-6.0672709395802636e-33, 5.268077455148671e-18, 7.846649927403514]]) forces = [[-1.55402931e-10 -1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 -1.55402931e-10 1.55402931e-10] [-1.55402931e-10 1.55402931e-10 1.55402931e-10] [-1.55402931e-10 -1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 1.55402931e-10 -1.55402931e-10] [ 1.55402931e-10 -1.55402931e-10 1.55402931e-10] [-1.55402931e-10 1.55402931e-10 1.55402931e-10] [-2.40834426e-10 -1.19284827e-30 2.56594466e-43] [ 2.40834426e-10 -2.06330512e-30 -2.56596652e-43] [-6.59537898e-43 -2.40834426e-10 -1.63754527e-28] [ 1.03165256e-30 2.40834426e-10 1.60401656e-28] [-3.09495768e-30 -1.61207635e-28 -2.40834426e-10] [-2.06330512e-30 1.61691222e-28 2.40834426e-10] [-2.40834426e-10 2.83704454e-30 -1.54747884e-30] [ 2.40834426e-10 6.99510831e-43 -2.56595267e-43] [-2.06330512e-30 -2.40834426e-10 -1.59627917e-28] [ 5.15826280e-31 2.40834426e-10 1.63238700e-28] [ 1.80539198e-30 -1.63238700e-28 -2.40834426e-10] [-1.86220582e-43 1.61691222e-28 2.40834426e-10]] stress = [ 4.37035545e-12 4.37035545e-12 4.37035545e-12 3.81193158e-28 -8.54162734e-33 8.64174582e-50] energy per atom = -0.6515174288730309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0