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 15:48:52 -145.489112 17.157417 BFGS: 1 15:48:52 -147.821742 15.659788 BFGS: 2 15:48:53 -149.994725 15.513222 BFGS: 3 15:48:53 -151.982285 13.454823 BFGS: 4 15:48:53 -153.873973 12.091222 BFGS: 5 15:48:53 -155.479917 10.356676 BFGS: 6 15:48:54 -156.803593 7.731592 BFGS: 7 15:48:54 -157.765698 5.721566 BFGS: 8 15:48:54 -158.371634 3.127067 BFGS: 9 15:48:55 -158.541336 2.936237 BFGS: 10 15:48:55 -158.560213 1.690437 BFGS: 11 15:48:55 -158.576362 0.809226 BFGS: 12 15:48:55 -158.612703 1.406392 BFGS: 13 15:48:55 -158.666681 4.098971 BFGS: 14 15:48:55 -158.746731 5.875127 BFGS: 15 15:48:56 -158.903257 7.144313 BFGS: 16 15:48:56 -159.148808 7.415779 BFGS: 17 15:48:56 -159.484695 7.761309 BFGS: 18 15:48:57 -159.702193 10.618375 BFGS: 19 15:48:57 -160.324431 8.059991 BFGS: 20 15:48:57 -160.978210 5.860863 BFGS: 21 15:48:57 -161.628014 5.468251 BFGS: 22 15:48:58 -162.264041 7.041328 BFGS: 23 15:48:58 -162.878019 9.896906 BFGS: 24 15:48:58 -163.462336 15.618165 BFGS: 25 15:48:58 -164.012839 21.822199 BFGS: 26 15:48:58 -164.530651 28.466412 BFGS: 27 15:48:58 -165.024459 35.492152 BFGS: 28 15:48:58 -165.512163 42.828222 BFGS: 29 15:48:58 -166.020394 50.403503 BFGS: 30 15:48:58 -166.580023 58.166272 BFGS: 31 15:48:59 -167.219714 66.084023 BFGS: 32 15:48:59 -167.950142 74.106448 BFGS: 33 15:48:59 -168.750106 82.171292 BFGS: 34 15:48:59 -169.633878 89.975817 BFGS: 35 15:48:59 -170.575900 98.326050 BFGS: 36 15:48:59 -171.588715 106.328500 BFGS: 37 15:48:59 -172.636913 115.233069 BFGS: 38 15:48:59 -173.765714 123.320838 BFGS: 39 15:48:59 -174.888120 133.513188 BFGS: 40 15:48:59 -176.120701 141.873787 BFGS: 41 15:48:59 -177.323437 152.449591 BFGS: 42 15:48:59 -178.591407 162.352457 BFGS: 43 15:48:59 -179.878188 173.308111 BFGS: 44 15:48:59 -181.221374 184.352133 BFGS: 45 15:49:00 -182.573258 196.417864 BFGS: 46 15:49:00 -183.971206 208.375484 BFGS: 47 15:49:00 -185.395745 221.429154 BFGS: 48 15:49:00 -186.848126 234.847270 BFGS: 49 15:49:00 -188.336621 248.749014 BFGS: 50 15:49:00 -189.861342 263.302721 BFGS: 51 15:49:00 -191.417606 278.475418 BFGS: 52 15:49:00 -193.017487 294.056506 BFGS: 53 15:49:01 -194.657708 310.472847 BFGS: 54 15:49:01 -196.347756 327.091494 BFGS: 55 15:49:01 -198.085168 344.789468 BFGS: 56 15:49:01 -199.884395 362.140099 BFGS: 57 15:49:01 -201.720721 381.611355 BFGS: 58 15:49:01 -203.680576 397.475847 BFGS: 59 15:49:01 -205.576168 421.985195 BFGS: 60 15:49:01 -207.692311 435.257591 BFGS: 61 15:49:01 -209.748819 458.509851 BFGS: 62 15:49:01 -212.002253 476.063600 BFGS: 63 15:49:01 -214.364644 496.338290 BFGS: 64 15:49:01 -216.931569 514.095905 BFGS: 65 15:49:02 -219.694022 532.134506 BFGS: 66 15:49:02 -222.748380 547.502654 BFGS: 67 15:49:02 -226.097124 561.904115 BFGS: 68 15:49:02 -229.885140 572.078691 BFGS: 69 15:49:02 -234.182812 579.525745 BFGS: 70 15:49:02 -238.946390 580.160281 BFGS: 71 15:49:03 -244.074628 576.436785 BFGS: 72 15:49:03 -249.738992 564.931437 BFGS: 73 15:49:03 -256.055068 548.312198 BFGS: 74 15:49:03 -263.229535 523.236611 BFGS: 75 15:49:03 -271.706960 492.477304 BFGS: 76 15:49:03 -281.821547 451.343129 BFGS: 77 15:49:04 -294.914284 401.872784 BFGS: 78 15:49:04 -312.731847 334.375218 BFGS: 79 15:49:04 -342.577766 206.525356 BFGS: 80 15:49:04 -366.373810 102.364992 BFGS: 81 15:49:04 -371.260777 75.213460 BFGS: 82 15:49:04 -374.517110 52.279174 BFGS: 83 15:49:05 -376.387017 30.667202 BFGS: 84 15:49:05 -377.213867 8.420547 BFGS: 85 15:49:05 -377.271783 7.971140 BFGS: 86 15:49:05 -377.357831 3.267777 BFGS: 87 15:49:05 -377.365972 0.729628 BFGS: 88 15:49:05 -377.366652 0.380270 BFGS: 89 15:49:06 -377.366763 0.153090 BFGS: 90 15:49:06 -377.366871 0.054593 BFGS: 91 15:49:06 -377.366896 0.037284 BFGS: 92 15:49:06 -377.366898 0.005760 BFGS: 93 15:49:06 -377.366898 0.000465 BFGS: 94 15:49:06 -377.366898 0.000039 BFGS: 95 15:49:07 -377.366898 0.000000 BFGS: 96 15:49:07 -377.366898 0.000000 Minimization converged after 96 steps. Maximum force component: 6.434447267050518e-09 eV/Angstrom Maximum stress component: 1.7655854983053296e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 6.75490342e-02] [0.00000000e+00 0.00000000e+00 5.67549034e-01] [0.00000000e+00 5.41373958e-31 9.32450966e-01] [3.42058299e-31 2.32017411e-31 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([[1.4722463754078645, 1.515814590666978e-17, 2.6781828997225567e-17], [-0.7361231877039323, 1.2750027617327686, 1.014573592417723e-16], [1.8090151804753178e-16, 9.462287731529035e-16, 10.599831749439796]]) forces = [[ 2.34696167e-26 1.22774381e-25 1.37537164e-09] [ 2.34700039e-26 1.22775052e-25 1.37537164e-09] [-2.34696167e-26 -1.22774381e-25 -1.37537164e-09] [-2.34703910e-26 -1.22774381e-25 -1.37537164e-09] [-1.09812797e-25 -5.74391385e-25 -6.43444727e-09] [-1.09811636e-25 -5.74389373e-25 -6.43444727e-09] [ 1.09813184e-25 5.74390714e-25 6.43444727e-09] [ 1.09814733e-25 5.74389373e-25 6.43444727e-09]] stress = [ 3.99173434e-10 3.99173434e-10 -1.76558550e-09 6.83808377e-25 -9.45341701e-25 -5.78058269e-26] energy per atom = -47.17086226510787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0