element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:59:03 -108.420816 7.9712 BFGS: 1 16:59:03 -110.780482 3.7042 BFGS: 2 16:59:03 -111.653270 1.6421 BFGS: 3 16:59:03 -111.989462 1.5322 BFGS: 4 16:59:03 -112.264139 2.0550 BFGS: 5 16:59:03 -112.561254 2.3349 BFGS: 6 16:59:03 -112.858235 2.4527 BFGS: 7 16:59:03 -113.156408 2.4586 BFGS: 8 16:59:03 -113.446916 2.2975 BFGS: 9 16:59:03 -113.516699 5.0202 BFGS: 10 16:59:03 -113.893882 2.1233 BFGS: 11 16:59:03 -114.131933 1.5932 BFGS: 12 16:59:03 -114.285818 1.1156 BFGS: 13 16:59:03 -114.391711 1.0036 BFGS: 14 16:59:03 -114.462190 0.9155 BFGS: 15 16:59:03 -114.512706 0.8385 BFGS: 16 16:59:03 -114.552419 0.7709 BFGS: 17 16:59:03 -114.587098 0.7116 BFGS: 18 16:59:03 -114.618654 0.6614 BFGS: 19 16:59:03 -114.649197 0.5991 BFGS: 20 16:59:03 -114.678340 0.5413 BFGS: 21 16:59:03 -114.706125 0.4808 BFGS: 22 16:59:03 -114.731584 0.4233 BFGS: 23 16:59:03 -114.754552 0.3636 BFGS: 24 16:59:03 -114.774669 0.3056 BFGS: 25 16:59:03 -114.792355 0.2828 BFGS: 26 16:59:03 -114.808666 0.2992 BFGS: 27 16:59:03 -114.825990 0.3362 BFGS: 28 16:59:03 -114.845285 0.3873 BFGS: 29 16:59:03 -114.864655 0.5506 BFGS: 30 16:59:03 -114.884813 0.6845 BFGS: 31 16:59:03 -114.924636 0.6553 BFGS: 32 16:59:03 -114.952301 0.6132 BFGS: 33 16:59:03 -114.976073 0.5771 BFGS: 34 16:59:03 -114.998962 0.5471 BFGS: 35 16:59:03 -115.021738 0.5157 BFGS: 36 16:59:03 -115.044804 0.4909 BFGS: 37 16:59:03 -115.068204 0.5755 BFGS: 38 16:59:03 -115.091847 0.6641 BFGS: 39 16:59:03 -115.115565 0.7626 BFGS: 40 16:59:03 -115.139169 0.9094 BFGS: 41 16:59:03 -115.162496 1.0504 BFGS: 42 16:59:03 -115.185457 1.1840 BFGS: 43 16:59:03 -115.208061 1.3092 BFGS: 44 16:59:03 -115.230426 1.4248 BFGS: 45 16:59:03 -115.252752 1.5302 BFGS: 46 16:59:03 -115.275288 1.6248 BFGS: 47 16:59:03 -115.298281 1.7087 BFGS: 48 16:59:03 -115.321950 1.7818 BFGS: 49 16:59:03 -115.346447 1.8448 BFGS: 50 16:59:03 -115.371883 1.8977 BFGS: 51 16:59:03 -115.398288 1.9418 BFGS: 52 16:59:03 -115.425682 1.9767 BFGS: 53 16:59:03 -115.454001 2.0046 BFGS: 54 16:59:03 -115.483229 2.0233 BFGS: 55 16:59:03 -115.513214 2.0377 BFGS: 56 16:59:03 -115.543976 2.0411 BFGS: 57 16:59:03 -115.575229 2.0458 BFGS: 58 16:59:03 -115.607130 2.0329 BFGS: 59 16:59:03 -115.639196 2.0294 BFGS: 60 16:59:03 -115.671726 2.0078 BFGS: 61 16:59:03 -115.704733 1.9815 BFGS: 62 16:59:03 -115.785710 1.8236 BFGS: 63 16:59:03 -116.084563 2.7377 BFGS: 64 16:59:03 -116.190256 2.3193 BFGS: 65 16:59:03 -116.352313 1.3081 BFGS: 66 16:59:03 -116.492319 1.3045 BFGS: 67 16:59:03 -116.554315 1.3562 BFGS: 68 16:59:03 -116.623120 1.9612 BFGS: 69 16:59:03 -116.781368 3.0576 BFGS: 70 16:59:03 -117.099676 2.0972 BFGS: 71 16:59:03 -117.164898 2.3684 BFGS: 72 16:59:03 -117.259385 1.2965 BFGS: 73 16:59:03 -117.286546 0.5098 BFGS: 74 16:59:03 -117.299693 0.2860 BFGS: 75 16:59:03 -117.306909 0.2685 BFGS: 76 16:59:03 -117.313541 0.3075 BFGS: 77 16:59:03 -117.317658 0.2567 BFGS: 78 16:59:03 -117.319692 0.2459 BFGS: 79 16:59:03 -117.321630 0.2882 BFGS: 80 16:59:03 -117.325113 0.3344 BFGS: 81 16:59:03 -117.329516 0.3138 BFGS: 82 16:59:03 -117.332611 0.1985 BFGS: 83 16:59:03 -117.333690 0.0935 BFGS: 84 16:59:03 -117.334065 0.0743 BFGS: 85 16:59:03 -117.334355 0.0902 BFGS: 86 16:59:03 -117.334647 0.0722 BFGS: 87 16:59:03 -117.334787 0.0371 BFGS: 88 16:59:03 -117.334846 0.0292 BFGS: 89 16:59:03 -117.334907 0.0323 BFGS: 90 16:59:03 -117.335020 0.0497 BFGS: 91 16:59:03 -117.335167 0.0537 BFGS: 92 16:59:03 -117.335272 0.0319 BFGS: 93 16:59:03 -117.335306 0.0119 BFGS: 94 16:59:03 -117.335315 0.0097 BFGS: 95 16:59:03 -117.335322 0.0099 BFGS: 96 16:59:03 -117.335331 0.0126 BFGS: 97 16:59:03 -117.335336 0.0105 BFGS: 98 16:59:03 -117.335338 0.0065 BFGS: 99 16:59:03 -117.335339 0.0038 BFGS: 100 16:59:03 -117.335339 0.0024 BFGS: 101 16:59:03 -117.335339 0.0012 BFGS: 102 16:59:03 -117.335339 0.0002 BFGS: 103 16:59:03 -117.335339 0.0000 BFGS: 104 16:59:03 -117.335339 0.0000 BFGS: 105 16:59:03 -117.335339 0.0000 BFGS: 106 16:59:03 -117.335339 0.0000 Minimization converged after 106 steps. Maximum force component: 6.789151463237887e-09 eV/Angstrom Maximum stress component: 3.6682959691555045e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.50000000e-01 2.50000000e-01 1.03780464e-01] [7.50000000e-01 7.50000000e-01 6.03780464e-01] [2.50000000e-01 7.50000000e-01 8.96219536e-01] [2.50000000e-01 2.50000000e-01 3.96219536e-01] [2.50000000e-01 2.50000000e-01 7.29552869e-01] [2.50000000e-01 7.50000000e-01 2.29552869e-01] [7.50000000e-01 7.50000000e-01 2.70447131e-01] [7.50000000e-01 2.50000000e-01 7.70447131e-01] [5.00000000e-01 2.50000000e-01 9.16666667e-01] [5.65547609e-13 7.50000000e-01 4.16666667e-01] [5.00000000e-01 7.50000000e-01 8.33333333e-02] [1.00000000e+00 2.50000000e-01 5.83333333e-01] [5.00000000e-01 2.50000000e-01 5.83333333e-01] [3.77394180e-12 7.50000000e-01 8.33333333e-02] [5.00000000e-01 7.50000000e-01 4.16666667e-01] [1.00000000e+00 2.50000000e-01 9.16666667e-01]] cellpar = Cell([[10.893619252290012, 1.0456180835926122e-35, 0.0], [8.524604616595756e-36, 2.4513408606920115, 0.0], [0.0, 0.0, 4.2458469173339095]]) forces = [[ 2.96439410e-10 -2.90065046e-30 -3.79389609e-09] [-2.96439410e-10 -3.86753394e-30 -3.79389609e-09] [-2.96439410e-10 -3.86753394e-30 3.79389609e-09] [ 2.96439410e-10 -3.86753394e-30 3.79389609e-09] [-2.47968006e-10 1.93376697e-30 -3.79389609e-09] [ 2.47968006e-10 -1.93376697e-30 -3.79389609e-09] [ 2.47968006e-10 9.66883485e-30 3.79389609e-09] [-2.47968006e-10 1.93376697e-30 3.79389609e-09] [-1.34671222e-10 -1.93376697e-30 2.71714518e-09] [ 1.34671222e-10 -9.66883485e-31 2.71714518e-09] [ 1.34671222e-10 1.29263436e-46 -2.71714518e-09] [-1.34671222e-10 9.66883485e-31 -2.71714518e-09] [ 5.40646750e-10 -3.86753394e-30 -6.78915146e-09] [-5.40646750e-10 -9.66883485e-31 -6.78915146e-09] [-5.40646750e-10 -1.93376697e-30 6.78915146e-09] [ 5.40646750e-10 9.66883485e-31 6.78915146e-09]] stress = [ 3.19479137e-21 -2.84700539e-10 -3.66829597e-10 0.00000000e+00 0.00000000e+00 -5.01327877e-47] energy per atom = -7.333458712557639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP16_62_4c, while relaxed is A_oC16_63_2cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.