element(s): ['C'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5188', '3.2978799', '0.092975226', '0.65554043'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.09297523] [0.33333333 0.66666667 0.65554043]] spacegroup = 194 cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]] ========================================= Step Time Energy fmax BFGS: 0 10:49:20 -145.489112 17.157417 BFGS: 1 10:49:21 -147.821742 15.659788 BFGS: 2 10:49:22 -149.994725 15.513222 BFGS: 3 10:49:22 -151.982285 13.454823 BFGS: 4 10:49:23 -153.873973 12.091222 BFGS: 5 10:49:24 -155.479917 10.356676 BFGS: 6 10:49:24 -156.803593 7.731592 BFGS: 7 10:49:25 -157.765698 5.721566 BFGS: 8 10:49:26 -158.371634 3.127067 BFGS: 9 10:49:26 -158.541336 2.936237 BFGS: 10 10:49:27 -158.560213 1.690437 BFGS: 11 10:49:28 -158.576362 0.809226 BFGS: 12 10:49:28 -158.612703 1.406392 BFGS: 13 10:49:29 -158.666681 4.098971 BFGS: 14 10:49:30 -158.746731 5.875127 BFGS: 15 10:49:30 -158.903257 7.144313 BFGS: 16 10:49:31 -159.148808 7.415779 BFGS: 17 10:49:32 -159.484695 7.761309 BFGS: 18 10:49:33 -159.702193 10.618375 BFGS: 19 10:49:33 -160.324431 8.059991 BFGS: 20 10:49:34 -160.978210 5.860863 BFGS: 21 10:49:35 -161.628014 5.468251 BFGS: 22 10:49:35 -162.264041 7.041328 BFGS: 23 10:49:36 -162.878019 9.896906 BFGS: 24 10:49:37 -163.462336 15.618165 BFGS: 25 10:49:37 -164.012839 21.822199 BFGS: 26 10:49:38 -164.530651 28.466412 BFGS: 27 10:49:39 -165.024459 35.492152 BFGS: 28 10:49:40 -165.512163 42.828222 BFGS: 29 10:49:40 -166.020394 50.403503 BFGS: 30 10:49:41 -166.580023 58.166272 BFGS: 31 10:49:42 -167.219714 66.084023 BFGS: 32 10:49:42 -167.950142 74.106448 BFGS: 33 10:49:43 -168.750106 82.171292 BFGS: 34 10:49:44 -169.633878 89.975817 BFGS: 35 10:49:44 -170.575900 98.326050 BFGS: 36 10:49:45 -171.588715 106.328500 BFGS: 37 10:49:46 -172.636913 115.233069 BFGS: 38 10:49:47 -173.765714 123.320838 BFGS: 39 10:49:47 -174.888120 133.513188 BFGS: 40 10:49:48 -176.120701 141.873787 BFGS: 41 10:49:49 -177.323437 152.449591 BFGS: 42 10:49:50 -178.591407 162.352457 BFGS: 43 10:49:50 -179.878188 173.308111 BFGS: 44 10:49:51 -181.221374 184.352133 BFGS: 45 10:49:52 -182.573258 196.417864 BFGS: 46 10:49:53 -183.971206 208.375484 BFGS: 47 10:49:54 -185.395745 221.429154 BFGS: 48 10:49:55 -186.848126 234.847270 BFGS: 49 10:49:56 -188.336621 248.749014 BFGS: 50 10:49:57 -189.861342 263.302721 BFGS: 51 10:49:58 -191.417606 278.475418 BFGS: 52 10:49:59 -193.017487 294.056506 BFGS: 53 10:50:00 -194.657708 310.472847 BFGS: 54 10:50:01 -196.347756 327.091494 BFGS: 55 10:50:02 -198.085168 344.789468 BFGS: 56 10:50:03 -199.884395 362.140099 BFGS: 57 10:50:04 -201.720721 381.611355 BFGS: 58 10:50:05 -203.680576 397.475847 BFGS: 59 10:50:06 -205.576168 421.985195 BFGS: 60 10:50:07 -207.692311 435.257591 BFGS: 61 10:50:08 -209.748819 458.509851 BFGS: 62 10:50:09 -212.002253 476.063600 BFGS: 63 10:50:10 -214.364644 496.338290 BFGS: 64 10:50:11 -216.931569 514.095904 BFGS: 65 10:50:12 -219.694022 532.134506 BFGS: 66 10:50:13 -222.748380 547.502653 BFGS: 67 10:50:14 -226.097124 561.904115 BFGS: 68 10:50:15 -229.885140 572.078691 BFGS: 69 10:50:16 -234.182812 579.525745 BFGS: 70 10:50:18 -238.946390 580.160281 BFGS: 71 10:50:19 -244.074628 576.436785 BFGS: 72 10:50:20 -249.738992 564.931437 BFGS: 73 10:50:22 -256.055068 548.312198 BFGS: 74 10:50:23 -263.229535 523.236611 BFGS: 75 10:50:24 -271.706960 492.477304 BFGS: 76 10:50:25 -281.821547 451.343129 BFGS: 77 10:50:26 -294.914284 401.872784 BFGS: 78 10:50:27 -312.731847 334.375219 BFGS: 79 10:50:28 -342.577766 206.525356 BFGS: 80 10:50:30 -366.373810 102.364992 BFGS: 81 10:50:31 -371.260777 75.213460 BFGS: 82 10:50:32 -374.517110 52.279175 BFGS: 83 10:50:33 -376.387017 30.667202 BFGS: 84 10:50:35 -377.213867 8.420547 BFGS: 85 10:50:36 -377.271783 7.971140 BFGS: 86 10:50:37 -377.357831 3.267778 BFGS: 87 10:50:39 -377.365972 0.729628 BFGS: 88 10:50:40 -377.366652 0.380270 BFGS: 89 10:50:41 -377.366763 0.153090 BFGS: 90 10:50:42 -377.366871 0.054593 BFGS: 91 10:50:43 -377.366896 0.037284 BFGS: 92 10:50:45 -377.366898 0.005760 BFGS: 93 10:50:46 -377.366898 0.000465 BFGS: 94 10:50:47 -377.366898 0.000039 BFGS: 95 10:50:48 -377.366898 0.000000 BFGS: 96 10:50:50 -377.366898 0.000000 Minimization converged after 96 steps. Maximum force component: 6.435105185536878e-09 eV/Angstrom Maximum stress component: 1.7656058862442914e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.75540718e-31 9.95741388e-31 6.75490342e-02] [0.00000000e+00 0.00000000e+00 5.67549034e-01] [0.00000000e+00 0.00000000e+00 9.32450966e-01] [1.47073211e-30 0.00000000e+00 4.32450966e-01] [3.33333333e-01 6.66666667e-01 6.82447540e-01] [6.66666667e-01 3.33333333e-01 1.82447540e-01] [6.66666667e-01 3.33333333e-01 3.17552460e-01] [3.33333333e-01 6.66666667e-01 8.17552460e-01]] cellpar = Cell([[1.4722463754078656, 6.95950045292598e-17, 6.448872328590773e-17], [-0.7361231877039328, 1.2750027617327682, 1.623720660839452e-16], [4.340317523884336e-16, 1.5680590152982133e-15, 10.599831749439796]]) forces = [[ 5.63281468e-26 2.03500914e-25 1.37563410e-09] [ 5.63273725e-26 2.03499573e-25 1.37563410e-09] [-5.63281468e-26 -2.03500914e-25 -1.37563410e-09] [-5.63273725e-26 -2.03499573e-25 -1.37563410e-09] [-2.63500843e-25 -9.51963519e-25 -6.43510519e-09] [-2.63498520e-25 -9.51958155e-25 -6.43510519e-09] [ 2.63503940e-25 9.51958155e-25 6.43510519e-09] [ 2.63493875e-25 9.51963519e-25 6.43510519e-09]] stress = [ 3.99276574e-10 3.99276574e-10 -1.76560589e-09 1.59369058e-24 -2.33487744e-24 1.01668010e-25] energy per atom = -47.170862265107885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0