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 14:52:54 -3.797479 4.755798 BFGS: 1 14:52:55 -4.214220 4.480911 BFGS: 2 14:52:57 -4.597571 4.222972 BFGS: 3 14:52:58 -4.951794 3.982146 BFGS: 4 14:53:00 -5.280002 3.757830 BFGS: 5 14:53:01 -5.584667 3.548994 BFGS: 6 14:53:03 -5.867847 3.354396 BFGS: 7 14:53:04 -6.131493 3.172717 BFGS: 8 14:53:05 -6.377632 3.002498 BFGS: 9 14:53:07 -6.607132 2.842517 BFGS: 10 14:53:08 -6.820813 2.692930 BFGS: 11 14:53:09 -7.020098 2.552348 BFGS: 12 14:53:11 -7.205787 2.419948 BFGS: 13 14:53:12 -7.378730 2.289662 BFGS: 14 14:53:14 -7.539537 2.165036 BFGS: 15 14:53:15 -7.688949 2.045449 BFGS: 16 14:53:17 -7.827627 1.930372 BFGS: 17 14:53:18 -7.956165 1.819366 BFGS: 18 14:53:19 -8.075101 1.712074 BFGS: 19 14:53:21 -8.184928 1.608211 BFGS: 20 14:53:22 -8.286098 1.507560 BFGS: 21 14:53:24 -8.379035 1.409958 BFGS: 22 14:53:25 -8.464137 1.315290 BFGS: 23 14:53:26 -8.541779 1.223474 BFGS: 24 14:53:28 -8.612325 1.134459 BFGS: 25 14:53:29 -8.676122 1.048213 BFGS: 26 14:53:30 -8.733512 0.964716 BFGS: 27 14:53:32 -8.784825 0.883954 BFGS: 28 14:53:33 -8.830391 0.805917 BFGS: 29 14:53:34 -8.870535 0.730591 BFGS: 30 14:53:35 -8.905580 0.657959 BFGS: 31 14:53:37 -8.935852 0.587995 BFGS: 32 14:53:38 -8.961678 0.520671 BFGS: 33 14:53:40 -8.983397 0.455951 BFGS: 34 14:53:41 -9.001360 0.393802 BFGS: 35 14:53:42 -9.016071 0.354009 BFGS: 36 14:53:44 -9.028894 0.305043 BFGS: 37 14:53:45 -9.038964 0.255685 BFGS: 38 14:53:47 -9.046804 0.278912 BFGS: 39 14:53:48 -9.053245 0.297990 BFGS: 40 14:53:49 -9.059330 0.312442 BFGS: 41 14:53:51 -9.066176 0.320904 BFGS: 42 14:53:52 -9.074680 0.321455 BFGS: 43 14:53:53 -9.085438 0.312337 BFGS: 44 14:53:55 -9.098879 0.290403 BFGS: 45 14:53:56 -9.115415 0.248512 BFGS: 46 14:53:57 -9.132139 0.182616 BFGS: 47 14:53:58 -9.144564 0.122323 BFGS: 48 14:53:59 -9.152613 0.076037 BFGS: 49 14:54:01 -9.154767 0.032814 BFGS: 50 14:54:02 -9.155368 0.016178 BFGS: 51 14:54:03 -9.155389 0.015580 BFGS: 52 14:54:04 -9.155429 0.014193 BFGS: 53 14:54:05 -9.155493 0.014954 BFGS: 54 14:54:06 -9.155597 0.024253 BFGS: 55 14:54:08 -9.155745 0.040173 BFGS: 56 14:54:09 -9.156019 0.063673 BFGS: 57 14:54:10 -9.156831 0.116114 BFGS: 58 14:54:11 -9.158655 0.209004 BFGS: 59 14:54:12 -9.160436 0.301764 BFGS: 60 14:54:13 -9.161975 0.392860 BFGS: 61 14:54:14 -9.163594 0.475418 BFGS: 62 14:54:15 -9.167429 0.529146 BFGS: 63 14:54:17 -9.175093 0.549884 BFGS: 64 14:54:18 -9.188380 0.521335 BFGS: 65 14:54:19 -9.205172 0.499203 BFGS: 66 14:54:20 -9.238745 0.518565 BFGS: 67 14:54:21 -9.257421 0.482927 BFGS: 68 14:54:22 -9.275462 0.363540 BFGS: 69 14:54:23 -9.281779 0.268953 BFGS: 70 14:54:24 -9.286739 0.250908 BFGS: 71 14:54:25 -9.291391 0.255964 BFGS: 72 14:54:26 -9.299819 0.221008 BFGS: 73 14:54:27 -9.309617 0.160208 BFGS: 74 14:54:29 -9.315854 0.085411 BFGS: 75 14:54:30 -9.318781 0.022108 BFGS: 76 14:54:31 -9.318957 0.004031 BFGS: 77 14:54:32 -9.318979 0.000469 BFGS: 78 14:54:33 -9.318979 0.000059 BFGS: 79 14:54:34 -9.318979 0.000008 BFGS: 80 14:54:35 -9.318979 0.000000 BFGS: 81 14:54:36 -9.318979 0.000000 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