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_001 ==== 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 13:06:10 -6.534707 2.506002 BFGS: 1 13:06:10 -6.656140 2.407141 BFGS: 2 13:06:11 -6.815853 2.275407 BFGS: 3 13:06:11 -6.964810 2.149306 BFGS: 4 13:06:11 -7.103722 2.039563 BFGS: 5 13:06:11 -7.233665 1.932903 BFGS: 6 13:06:11 -7.354565 1.821522 BFGS: 7 13:06:11 -7.466713 1.716206 BFGS: 8 13:06:11 -7.570661 1.616658 BFGS: 9 13:06:11 -7.666999 1.527706 BFGS: 10 13:06:11 -7.756619 1.443347 BFGS: 11 13:06:11 -7.839679 1.358869 BFGS: 12 13:06:11 -7.916453 1.278408 BFGS: 13 13:06:11 -7.987287 1.201725 BFGS: 14 13:06:12 -8.052538 1.129244 BFGS: 15 13:06:12 -8.112590 1.060658 BFGS: 16 13:06:12 -8.167804 0.995673 BFGS: 17 13:06:12 -8.218516 0.934006 BFGS: 18 13:06:12 -8.265041 0.875392 BFGS: 19 13:06:12 -8.307673 0.819577 BFGS: 20 13:06:12 -8.346687 0.766326 BFGS: 21 13:06:12 -8.382340 0.715418 BFGS: 22 13:06:13 -8.414871 0.666651 BFGS: 23 13:06:13 -8.444509 0.619840 BFGS: 24 13:06:13 -8.471466 0.574816 BFGS: 25 13:06:13 -8.495946 0.531429 BFGS: 26 13:06:13 -8.518141 0.489543 BFGS: 27 13:06:13 -8.538240 0.449042 BFGS: 28 13:06:13 -8.556425 0.409821 BFGS: 29 13:06:13 -8.572874 0.371795 BFGS: 30 13:06:13 -8.587766 0.339072 BFGS: 31 13:06:13 -8.601283 0.359877 BFGS: 32 13:06:13 -8.613607 0.379115 BFGS: 33 13:06:14 -8.624928 0.396753 BFGS: 34 13:06:14 -8.635443 0.412738 BFGS: 35 13:06:14 -8.645353 0.427000 BFGS: 36 13:06:14 -8.654867 0.439453 BFGS: 37 13:06:15 -8.664195 0.449987 BFGS: 38 13:06:15 -8.673546 0.458473 BFGS: 39 13:06:15 -8.683122 0.464755 BFGS: 40 13:06:15 -8.693115 0.468647 BFGS: 41 13:06:15 -8.703703 0.469916 BFGS: 42 13:06:15 -8.715055 0.468265 BFGS: 43 13:06:15 -8.727332 0.463295 BFGS: 44 13:06:15 -8.740693 0.454446 BFGS: 45 13:06:16 -8.755311 0.440892 BFGS: 46 13:06:16 -8.771391 0.421324 BFGS: 47 13:06:16 -8.789206 0.393470 BFGS: 48 13:06:16 -8.807929 0.355725 BFGS: 49 13:06:16 -8.824461 0.313009 BFGS: 50 13:06:16 -8.839191 0.265168 BFGS: 51 13:06:16 -8.852380 0.211811 BFGS: 52 13:06:16 -8.864118 0.152102 BFGS: 53 13:06:17 -8.874133 0.097997 BFGS: 54 13:06:17 -8.878523 0.107515 BFGS: 55 13:06:17 -8.881104 0.107973 BFGS: 56 13:06:17 -8.882448 0.092504 BFGS: 57 13:06:17 -8.882742 0.080929 BFGS: 58 13:06:17 -8.883129 0.064555 BFGS: 59 13:06:17 -8.883694 0.068124 BFGS: 60 13:06:17 -8.885012 0.072020 BFGS: 61 13:06:17 -8.886882 0.059655 BFGS: 62 13:06:17 -8.888473 0.028009 BFGS: 63 13:06:18 -8.889037 0.027095 BFGS: 64 13:06:18 -8.889207 0.026302 BFGS: 65 13:06:18 -8.889363 0.024708 BFGS: 66 13:06:18 -8.889702 0.021579 BFGS: 67 13:06:18 -8.890395 0.027754 BFGS: 68 13:06:18 -8.891488 0.034100 BFGS: 69 13:06:18 -8.892557 0.023434 BFGS: 70 13:06:18 -8.893084 0.025836 BFGS: 71 13:06:18 -8.893240 0.024782 BFGS: 72 13:06:19 -8.893364 0.022334 BFGS: 73 13:06:19 -8.893597 0.019674 BFGS: 74 13:06:19 -8.893874 0.019017 BFGS: 75 13:06:19 -8.894060 0.010175 BFGS: 76 13:06:19 -8.894109 0.002288 BFGS: 77 13:06:19 -8.894114 0.000667 BFGS: 78 13:06:19 -8.894114 0.000378 BFGS: 79 13:06:19 -8.894114 0.000328 BFGS: 80 13:06:19 -8.894114 0.000292 BFGS: 81 13:06:19 -8.894114 0.000270 BFGS: 82 13:06:19 -8.894114 0.000195 BFGS: 83 13:06:20 -8.894114 0.000111 BFGS: 84 13:06:20 -8.894114 0.000048 BFGS: 85 13:06:20 -8.894114 0.000055 BFGS: 86 13:06:20 -8.894114 0.000046 BFGS: 87 13:06:20 -8.894114 0.000042 BFGS: 88 13:06:20 -8.894114 0.000036 BFGS: 89 13:06:20 -8.894114 0.000029 BFGS: 90 13:06:20 -8.894114 0.000018 BFGS: 91 13:06:20 -8.894114 0.000010 BFGS: 92 13:06:20 -8.894114 0.000003 BFGS: 93 13:06:20 -8.894114 0.000000 BFGS: 94 13:06:20 -8.894114 0.000000 BFGS: 95 13:06:20 -8.894114 0.000000 Minimization converged after 95 steps. Maximum force component: 7.321822263003385e-10 eV/Angstrom Maximum stress component: 1.1139028874445575e-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([[6.833538779913468, -2.1573543054850162e-36, 0.0], [-6.106933536193706e-36, 6.334943735398222, 0.0], [0.0, 0.0, 7.670771687686228]]) forces = [[-2.91899805e-10 9.21530294e-47 -1.70649306e-11] [ 2.91899805e-10 -1.56168420e-31 -1.70649306e-11] [ 2.91899805e-10 -1.56168420e-31 1.70649306e-11] [-2.91899805e-10 -7.80842102e-32 1.70649306e-11] [ 4.42209169e-10 -3.90421051e-32 -7.32182226e-10] [-4.42209169e-10 1.39605830e-46 -7.32182226e-10] [-4.42209169e-10 3.90421051e-32 7.32182226e-10] [ 4.42209169e-10 -1.39605830e-46 7.32182226e-10]] stress = [-7.13798149e-12 -7.81519557e-12 1.11390289e-11 0.00000000e+00 0.00000000e+00 -1.77955761e-35] energy per atom = -1.1117643117064155 =============================================== 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.