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_000 ==== 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 09:47:02 -108.420816 7.971207 BFGS: 1 09:47:02 -110.780482 3.704214 BFGS: 2 09:47:02 -111.653270 1.642088 BFGS: 3 09:47:02 -111.989462 1.532241 BFGS: 4 09:47:02 -112.264139 2.054974 BFGS: 5 09:47:02 -112.561254 2.334911 BFGS: 6 09:47:02 -112.858235 2.452666 BFGS: 7 09:47:02 -113.156408 2.458581 BFGS: 8 09:47:02 -113.446916 2.297538 BFGS: 9 09:47:02 -113.516699 5.020164 BFGS: 10 09:47:02 -113.893882 2.123346 BFGS: 11 09:47:02 -114.131933 1.593178 BFGS: 12 09:47:02 -114.285818 1.115648 BFGS: 13 09:47:02 -114.391711 1.003567 BFGS: 14 09:47:02 -114.462190 0.915475 BFGS: 15 09:47:02 -114.512706 0.838548 BFGS: 16 09:47:02 -114.552419 0.770927 BFGS: 17 09:47:02 -114.587098 0.711588 BFGS: 18 09:47:02 -114.618654 0.661432 BFGS: 19 09:47:02 -114.649197 0.599076 BFGS: 20 09:47:02 -114.678340 0.541331 BFGS: 21 09:47:02 -114.706125 0.480820 BFGS: 22 09:47:02 -114.731584 0.423267 BFGS: 23 09:47:02 -114.754552 0.363635 BFGS: 24 09:47:02 -114.774669 0.305579 BFGS: 25 09:47:02 -114.792355 0.282801 BFGS: 26 09:47:02 -114.808666 0.299153 BFGS: 27 09:47:02 -114.825990 0.336176 BFGS: 28 09:47:02 -114.845285 0.387303 BFGS: 29 09:47:02 -114.864655 0.550647 BFGS: 30 09:47:02 -114.884813 0.684523 BFGS: 31 09:47:02 -114.924636 0.655295 BFGS: 32 09:47:02 -114.952301 0.613168 BFGS: 33 09:47:02 -114.976073 0.577084 BFGS: 34 09:47:02 -114.998962 0.547133 BFGS: 35 09:47:02 -115.021738 0.515749 BFGS: 36 09:47:03 -115.044804 0.490891 BFGS: 37 09:47:03 -115.068204 0.575486 BFGS: 38 09:47:03 -115.091847 0.664059 BFGS: 39 09:47:03 -115.115565 0.762627 BFGS: 40 09:47:03 -115.139169 0.909353 BFGS: 41 09:47:03 -115.162496 1.050362 BFGS: 42 09:47:03 -115.185457 1.184046 BFGS: 43 09:47:03 -115.208061 1.309207 BFGS: 44 09:47:03 -115.230426 1.424803 BFGS: 45 09:47:03 -115.252752 1.530197 BFGS: 46 09:47:03 -115.275288 1.624829 BFGS: 47 09:47:03 -115.298281 1.708734 BFGS: 48 09:47:03 -115.321950 1.781823 BFGS: 49 09:47:03 -115.346447 1.844809 BFGS: 50 09:47:03 -115.371883 1.897711 BFGS: 51 09:47:03 -115.398288 1.941848 BFGS: 52 09:47:03 -115.425682 1.976707 BFGS: 53 09:47:03 -115.454001 2.004582 BFGS: 54 09:47:03 -115.483229 2.023291 BFGS: 55 09:47:03 -115.513214 2.037721 BFGS: 56 09:47:03 -115.543976 2.041078 BFGS: 57 09:47:03 -115.575229 2.045790 BFGS: 58 09:47:03 -115.607130 2.032934 BFGS: 59 09:47:03 -115.639196 2.029365 BFGS: 60 09:47:03 -115.671726 2.007848 BFGS: 61 09:47:03 -115.704733 1.981530 BFGS: 62 09:47:03 -115.785710 1.823560 BFGS: 63 09:47:03 -116.084563 2.737676 BFGS: 64 09:47:03 -116.190256 2.319276 BFGS: 65 09:47:03 -116.352313 1.308051 BFGS: 66 09:47:03 -116.492319 1.304520 BFGS: 67 09:47:03 -116.554315 1.356216 BFGS: 68 09:47:03 -116.623120 1.961153 BFGS: 69 09:47:03 -116.781368 3.057611 BFGS: 70 09:47:03 -117.099676 2.097163 BFGS: 71 09:47:03 -117.164898 2.368411 BFGS: 72 09:47:03 -117.259385 1.296538 BFGS: 73 09:47:03 -117.286546 0.509827 BFGS: 74 09:47:03 -117.299693 0.286010 BFGS: 75 09:47:03 -117.306909 0.268463 BFGS: 76 09:47:03 -117.313541 0.307542 BFGS: 77 09:47:03 -117.317658 0.256689 BFGS: 78 09:47:03 -117.319692 0.245851 BFGS: 79 09:47:03 -117.321630 0.288202 BFGS: 80 09:47:03 -117.325113 0.334377 BFGS: 81 09:47:03 -117.329516 0.313837 BFGS: 82 09:47:03 -117.332611 0.198459 BFGS: 83 09:47:03 -117.333690 0.093523 BFGS: 84 09:47:03 -117.334065 0.074308 BFGS: 85 09:47:03 -117.334355 0.090212 BFGS: 86 09:47:03 -117.334647 0.072166 BFGS: 87 09:47:03 -117.334787 0.037091 BFGS: 88 09:47:03 -117.334846 0.029161 BFGS: 89 09:47:03 -117.334907 0.032340 BFGS: 90 09:47:03 -117.335020 0.049698 BFGS: 91 09:47:04 -117.335167 0.053722 BFGS: 92 09:47:04 -117.335272 0.031933 BFGS: 93 09:47:04 -117.335306 0.011879 BFGS: 94 09:47:04 -117.335315 0.009740 BFGS: 95 09:47:04 -117.335322 0.009888 BFGS: 96 09:47:04 -117.335331 0.012605 BFGS: 97 09:47:04 -117.335336 0.010507 BFGS: 98 09:47:04 -117.335338 0.006487 BFGS: 99 09:47:04 -117.335339 0.003795 BFGS: 100 09:47:04 -117.335339 0.002405 BFGS: 101 09:47:04 -117.335339 0.001189 BFGS: 102 09:47:04 -117.335339 0.000242 BFGS: 103 09:47:04 -117.335339 0.000046 BFGS: 104 09:47:04 -117.335339 0.000002 BFGS: 105 09:47:04 -117.335339 0.000000 BFGS: 106 09:47:04 -117.335339 0.000000 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.