element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 17:04:08 -3.797479 4.7558 BFGS: 1 17:04:08 -4.214220 4.4809 BFGS: 2 17:04:08 -4.597571 4.2230 BFGS: 3 17:04:08 -4.951794 3.9821 BFGS: 4 17:04:08 -5.280002 3.7578 BFGS: 5 17:04:08 -5.584667 3.5490 BFGS: 6 17:04:08 -5.867847 3.3544 BFGS: 7 17:04:08 -6.131493 3.1727 BFGS: 8 17:04:08 -6.377632 3.0025 BFGS: 9 17:04:09 -6.607132 2.8425 BFGS: 10 17:04:09 -6.820813 2.6929 BFGS: 11 17:04:09 -7.020098 2.5523 BFGS: 12 17:04:09 -7.205787 2.4199 BFGS: 13 17:04:09 -7.378730 2.2897 BFGS: 14 17:04:09 -7.539537 2.1650 BFGS: 15 17:04:09 -7.688949 2.0454 BFGS: 16 17:04:09 -7.827627 1.9304 BFGS: 17 17:04:09 -7.956165 1.8194 BFGS: 18 17:04:09 -8.075101 1.7121 BFGS: 19 17:04:09 -8.184928 1.6082 BFGS: 20 17:04:09 -8.286098 1.5076 BFGS: 21 17:04:09 -8.379035 1.4100 BFGS: 22 17:04:09 -8.464137 1.3153 BFGS: 23 17:04:10 -8.541779 1.2235 BFGS: 24 17:04:10 -8.612325 1.1345 BFGS: 25 17:04:10 -8.676122 1.0482 BFGS: 26 17:04:10 -8.733512 0.9647 BFGS: 27 17:04:10 -8.784825 0.8840 BFGS: 28 17:04:10 -8.830391 0.8059 BFGS: 29 17:04:10 -8.870535 0.7306 BFGS: 30 17:04:10 -8.905580 0.6580 BFGS: 31 17:04:10 -8.935852 0.5880 BFGS: 32 17:04:10 -8.961678 0.5207 BFGS: 33 17:04:10 -8.983397 0.4560 BFGS: 34 17:04:10 -9.001360 0.3938 BFGS: 35 17:04:10 -9.016071 0.3540 BFGS: 36 17:04:10 -9.028894 0.3050 BFGS: 37 17:04:10 -9.038964 0.2557 BFGS: 38 17:04:10 -9.046804 0.2789 BFGS: 39 17:04:11 -9.053245 0.2980 BFGS: 40 17:04:11 -9.059330 0.3124 BFGS: 41 17:04:11 -9.066176 0.3209 BFGS: 42 17:04:11 -9.074680 0.3215 BFGS: 43 17:04:11 -9.085438 0.3123 BFGS: 44 17:04:11 -9.098879 0.2904 BFGS: 45 17:04:11 -9.115415 0.2485 BFGS: 46 17:04:11 -9.132139 0.1826 BFGS: 47 17:04:11 -9.144564 0.1223 BFGS: 48 17:04:11 -9.152613 0.0760 BFGS: 49 17:04:11 -9.154767 0.0328 BFGS: 50 17:04:11 -9.155368 0.0162 BFGS: 51 17:04:11 -9.155389 0.0156 BFGS: 52 17:04:11 -9.155429 0.0142 BFGS: 53 17:04:11 -9.155493 0.0150 BFGS: 54 17:04:12 -9.155597 0.0243 BFGS: 55 17:04:12 -9.155745 0.0402 BFGS: 56 17:04:12 -9.156019 0.0637 BFGS: 57 17:04:12 -9.156831 0.1161 BFGS: 58 17:04:12 -9.158655 0.2090 BFGS: 59 17:04:12 -9.160436 0.3018 BFGS: 60 17:04:12 -9.161975 0.3929 BFGS: 61 17:04:12 -9.163594 0.4754 BFGS: 62 17:04:12 -9.167429 0.5291 BFGS: 63 17:04:12 -9.175093 0.5499 BFGS: 64 17:04:12 -9.188380 0.5213 BFGS: 65 17:04:12 -9.205172 0.4992 BFGS: 66 17:04:12 -9.238745 0.5186 BFGS: 67 17:04:12 -9.257421 0.4829 BFGS: 68 17:04:12 -9.275462 0.3635 BFGS: 69 17:04:13 -9.281779 0.2690 BFGS: 70 17:04:13 -9.286739 0.2509 BFGS: 71 17:04:13 -9.291391 0.2560 BFGS: 72 17:04:13 -9.299819 0.2210 BFGS: 73 17:04:13 -9.309617 0.1602 BFGS: 74 17:04:13 -9.315854 0.0854 BFGS: 75 17:04:13 -9.318781 0.0221 BFGS: 76 17:04:13 -9.318957 0.0040 BFGS: 77 17:04:13 -9.318979 0.0005 BFGS: 78 17:04:13 -9.318979 0.0001 BFGS: 79 17:04:13 -9.318979 0.0000 BFGS: 80 17:04:13 -9.318979 0.0000 BFGS: 81 17:04:13 -9.318979 0.0000 Minimization converged after 81 steps. Maximum force component: 1.6490291033718904e-10 eV/Angstrom Maximum stress component: 9.671042025947178e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 9.22606496e-52 0.00000000e+00] [2.50000000e-01 3.25523689e-01 7.00036786e-01] [2.50000000e-01 6.74476311e-01 7.00036786e-01] [7.50000000e-01 3.25523689e-01 2.99963214e-01] [7.50000000e-01 6.74476311e-01 2.99963214e-01]] cellpar = Cell([[6.183119550740519, -3.093408940958938e-35, 0.0], [6.329739642673181e-35, 8.690914455661058, 0.0], [0.0, 0.0, 3.212228836375133]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.29146994e-45 -1.57621194e-10 1.64902910e-10] [ 5.95412755e-34 1.57621194e-10 1.64902910e-10] [-5.95412755e-34 -1.57621194e-10 -1.64902910e-10] [ 1.14798175e-45 1.57621194e-10 -1.64902910e-10]] stress = [ 6.10920704e-11 -3.43461971e-11 -9.67104203e-11 0.00000000e+00 0.00000000e+00 -9.39157457e-46] energy per atom = -1.5531631143657407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0