element(s): ['Na'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0209', '0.70389836', '1.0667293', '0.90164155', '0.37575238', '0.90703605', '0.87397309'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0.90164155 0.25 0.37575238] [0.90703605 0.25 0.87397309]] spacegroup = 62 cell = [[7.0209, 0, 0], [0, 4.942, 0], [0, 0, 7.4894]] ========================================= Step Time Energy fmax BFGS: 0 17:05:12 -6.534707 2.5060 BFGS: 1 17:05:12 -6.656140 2.4071 BFGS: 2 17:05:12 -6.815853 2.2754 BFGS: 3 17:05:12 -6.964810 2.1493 BFGS: 4 17:05:12 -7.103722 2.0396 BFGS: 5 17:05:12 -7.233665 1.9329 BFGS: 6 17:05:12 -7.354565 1.8215 BFGS: 7 17:05:12 -7.466713 1.7162 BFGS: 8 17:05:12 -7.570661 1.6167 BFGS: 9 17:05:12 -7.666999 1.5277 BFGS: 10 17:05:12 -7.756619 1.4433 BFGS: 11 17:05:13 -7.839679 1.3589 BFGS: 12 17:05:13 -7.916453 1.2784 BFGS: 13 17:05:13 -7.987287 1.2017 BFGS: 14 17:05:13 -8.052538 1.1292 BFGS: 15 17:05:13 -8.112590 1.0607 BFGS: 16 17:05:13 -8.167804 0.9957 BFGS: 17 17:05:13 -8.218516 0.9340 BFGS: 18 17:05:13 -8.265041 0.8754 BFGS: 19 17:05:13 -8.307673 0.8196 BFGS: 20 17:05:13 -8.346687 0.7663 BFGS: 21 17:05:13 -8.382340 0.7154 BFGS: 22 17:05:13 -8.414871 0.6667 BFGS: 23 17:05:13 -8.444509 0.6198 BFGS: 24 17:05:13 -8.471466 0.5748 BFGS: 25 17:05:13 -8.495946 0.5314 BFGS: 26 17:05:14 -8.518141 0.4895 BFGS: 27 17:05:14 -8.538240 0.4490 BFGS: 28 17:05:14 -8.556425 0.4098 BFGS: 29 17:05:14 -8.572874 0.3718 BFGS: 30 17:05:14 -8.587766 0.3391 BFGS: 31 17:05:14 -8.601283 0.3599 BFGS: 32 17:05:14 -8.613607 0.3791 BFGS: 33 17:05:14 -8.624928 0.3968 BFGS: 34 17:05:14 -8.635443 0.4127 BFGS: 35 17:05:14 -8.645353 0.4270 BFGS: 36 17:05:14 -8.654867 0.4395 BFGS: 37 17:05:14 -8.664195 0.4500 BFGS: 38 17:05:14 -8.673546 0.4585 BFGS: 39 17:05:14 -8.683122 0.4648 BFGS: 40 17:05:14 -8.693115 0.4686 BFGS: 41 17:05:15 -8.703703 0.4699 BFGS: 42 17:05:15 -8.715055 0.4683 BFGS: 43 17:05:15 -8.727332 0.4633 BFGS: 44 17:05:15 -8.740693 0.4544 BFGS: 45 17:05:15 -8.755311 0.4409 BFGS: 46 17:05:15 -8.771391 0.4213 BFGS: 47 17:05:15 -8.789206 0.3935 BFGS: 48 17:05:15 -8.807929 0.3557 BFGS: 49 17:05:15 -8.824461 0.3130 BFGS: 50 17:05:15 -8.839191 0.2652 BFGS: 51 17:05:15 -8.852380 0.2118 BFGS: 52 17:05:15 -8.864118 0.1521 BFGS: 53 17:05:15 -8.874133 0.0980 BFGS: 54 17:05:15 -8.878523 0.1075 BFGS: 55 17:05:15 -8.881104 0.1080 BFGS: 56 17:05:15 -8.882448 0.0925 BFGS: 57 17:05:16 -8.882742 0.0809 BFGS: 58 17:05:16 -8.883129 0.0646 BFGS: 59 17:05:16 -8.883694 0.0681 BFGS: 60 17:05:16 -8.885012 0.0720 BFGS: 61 17:05:16 -8.886882 0.0597 BFGS: 62 17:05:16 -8.888473 0.0280 BFGS: 63 17:05:16 -8.889037 0.0271 BFGS: 64 17:05:16 -8.889207 0.0263 BFGS: 65 17:05:16 -8.889363 0.0247 BFGS: 66 17:05:16 -8.889702 0.0216 BFGS: 67 17:05:16 -8.890395 0.0278 BFGS: 68 17:05:16 -8.891488 0.0341 BFGS: 69 17:05:16 -8.892557 0.0234 BFGS: 70 17:05:16 -8.893084 0.0258 BFGS: 71 17:05:17 -8.893240 0.0248 BFGS: 72 17:05:17 -8.893364 0.0223 BFGS: 73 17:05:17 -8.893597 0.0197 BFGS: 74 17:05:17 -8.893874 0.0190 BFGS: 75 17:05:17 -8.894060 0.0102 BFGS: 76 17:05:17 -8.894109 0.0023 BFGS: 77 17:05:17 -8.894114 0.0007 BFGS: 78 17:05:17 -8.894114 0.0004 BFGS: 79 17:05:17 -8.894114 0.0003 BFGS: 80 17:05:17 -8.894114 0.0003 BFGS: 81 17:05:17 -8.894114 0.0003 BFGS: 82 17:05:17 -8.894114 0.0002 BFGS: 83 17:05:17 -8.894114 0.0001 BFGS: 84 17:05:17 -8.894114 0.0000 BFGS: 85 17:05:17 -8.894114 0.0001 BFGS: 86 17:05:18 -8.894114 0.0000 BFGS: 87 17:05:18 -8.894114 0.0000 BFGS: 88 17:05:18 -8.894114 0.0000 BFGS: 89 17:05:18 -8.894114 0.0000 BFGS: 90 17:05:18 -8.894114 0.0000 BFGS: 91 17:05:18 -8.894114 0.0000 BFGS: 92 17:05:18 -8.894114 0.0000 BFGS: 93 17:05:18 -8.894114 0.0000 BFGS: 94 17:05:18 -8.894114 0.0000 BFGS: 95 17:05:18 -8.894114 0.0000 Minimization converged after 95 steps. Maximum force component: 7.321807290186272e-10 eV/Angstrom Maximum stress component: 1.1139083371159969e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.90758879 0.25 0.375 ] [0.59241121 0.75 0.875 ] [0.09241121 0.75 0.625 ] [0.40758879 0.25 0.125 ] [0.90758879 0.25 0.875 ] [0.59241121 0.75 0.375 ] [0.09241121 0.75 0.125 ] [0.40758879 0.25 0.625 ]] cellpar = Cell([[6.833538779913466, -2.7208763794705002e-36, 0.0], [-5.709254849878613e-37, 6.334943735398223, 0.0], [0.0, 0.0, 7.670771687686233]]) forces = [[-2.91900550e-10 1.17126315e-31 -1.70666406e-11] [ 2.91900550e-10 1.56168420e-31 -1.70666406e-11] [ 2.91900550e-10 -1.17126315e-31 1.70666406e-11] [-2.91900550e-10 1.16224600e-46 1.70666406e-11] [ 4.42209699e-10 3.90421051e-32 -7.32180729e-10] [-4.42209699e-10 7.80842102e-32 -7.32180729e-10] [-4.42209699e-10 1.56168420e-31 7.32180729e-10] [ 4.42209699e-10 7.80842102e-32 7.32180729e-10]] stress = [-7.13796331e-12 -7.81517014e-12 1.11390834e-11 0.00000000e+00 0.00000000e+00 -3.79981016e-50] energy per atom = -1.1117643117064149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP8_62_2c, while relaxed is A_oC4_63_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.