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 15:41:03 -145.489112 17.1574 BFGS: 1 15:41:03 -147.821742 15.6598 BFGS: 2 15:41:03 -149.994725 15.5132 BFGS: 3 15:41:03 -151.982285 13.4548 BFGS: 4 15:41:03 -153.873973 12.0912 BFGS: 5 15:41:03 -155.479917 10.3567 BFGS: 6 15:41:03 -156.803593 7.7316 BFGS: 7 15:41:03 -157.765698 5.7216 BFGS: 8 15:41:04 -158.371634 3.1271 BFGS: 9 15:41:04 -158.541336 2.9362 BFGS: 10 15:41:04 -158.560213 1.6904 BFGS: 11 15:41:04 -158.576362 0.8092 BFGS: 12 15:41:04 -158.612703 1.4064 BFGS: 13 15:41:04 -158.666681 4.0990 BFGS: 14 15:41:04 -158.746731 5.8751 BFGS: 15 15:41:04 -158.903257 7.1443 BFGS: 16 15:41:04 -159.148808 7.4158 BFGS: 17 15:41:04 -159.484695 7.7613 BFGS: 18 15:41:04 -159.702193 10.6184 BFGS: 19 15:41:04 -160.324431 8.0600 BFGS: 20 15:41:04 -160.978210 5.8609 BFGS: 21 15:41:04 -161.628014 5.4683 BFGS: 22 15:41:04 -162.264041 7.0413 BFGS: 23 15:41:04 -162.878019 9.8969 BFGS: 24 15:41:04 -163.462336 15.6182 BFGS: 25 15:41:04 -164.012839 21.8222 BFGS: 26 15:41:04 -164.530651 28.4664 BFGS: 27 15:41:04 -165.024459 35.4922 BFGS: 28 15:41:04 -165.512163 42.8282 BFGS: 29 15:41:04 -166.020394 50.4035 BFGS: 30 15:41:04 -166.580023 58.1663 BFGS: 31 15:41:05 -167.219714 66.0840 BFGS: 32 15:41:05 -167.950142 74.1064 BFGS: 33 15:41:05 -168.750106 82.1713 BFGS: 34 15:41:05 -169.633878 89.9758 BFGS: 35 15:41:05 -170.575900 98.3260 BFGS: 36 15:41:05 -171.588715 106.3285 BFGS: 37 15:41:05 -172.636913 115.2331 BFGS: 38 15:41:05 -173.765714 123.3208 BFGS: 39 15:41:05 -174.888120 133.5132 BFGS: 40 15:41:05 -176.120701 141.8738 BFGS: 41 15:41:05 -177.323437 152.4496 BFGS: 42 15:41:05 -178.591407 162.3525 BFGS: 43 15:41:05 -179.878188 173.3081 BFGS: 44 15:41:05 -181.221374 184.3521 BFGS: 45 15:41:05 -182.573258 196.4179 BFGS: 46 15:41:05 -183.971206 208.3755 BFGS: 47 15:41:05 -185.395745 221.4292 BFGS: 48 15:41:05 -186.848126 234.8473 BFGS: 49 15:41:05 -188.336621 248.7490 BFGS: 50 15:41:05 -189.861342 263.3027 BFGS: 51 15:41:05 -191.417606 278.4754 BFGS: 52 15:41:06 -193.017487 294.0565 BFGS: 53 15:41:06 -194.657708 310.4728 BFGS: 54 15:41:06 -196.347756 327.0915 BFGS: 55 15:41:06 -198.085168 344.7895 BFGS: 56 15:41:06 -199.884395 362.1401 BFGS: 57 15:41:06 -201.720721 381.6114 BFGS: 58 15:41:06 -203.680576 397.4758 BFGS: 59 15:41:06 -205.576168 421.9852 BFGS: 60 15:41:06 -207.692311 435.2576 BFGS: 61 15:41:06 -209.748819 458.5099 BFGS: 62 15:41:06 -212.002253 476.0636 BFGS: 63 15:41:06 -214.364644 496.3383 BFGS: 64 15:41:06 -216.931569 514.0959 BFGS: 65 15:41:06 -219.694022 532.1345 BFGS: 66 15:41:06 -222.748380 547.5027 BFGS: 67 15:41:06 -226.097124 561.9041 BFGS: 68 15:41:06 -229.885140 572.0787 BFGS: 69 15:41:07 -234.182812 579.5257 BFGS: 70 15:41:07 -238.946390 580.1603 BFGS: 71 15:41:07 -244.074628 576.4368 BFGS: 72 15:41:07 -249.738992 564.9314 BFGS: 73 15:41:07 -256.055068 548.3122 BFGS: 74 15:41:07 -263.229535 523.2366 BFGS: 75 15:41:07 -271.706960 492.4773 BFGS: 76 15:41:07 -281.821547 451.3431 BFGS: 77 15:41:07 -294.914284 401.8728 BFGS: 78 15:41:07 -312.731847 334.3752 BFGS: 79 15:41:07 -342.577766 206.5254 BFGS: 80 15:41:07 -366.373810 102.3650 BFGS: 81 15:41:07 -371.260777 75.2135 BFGS: 82 15:41:07 -374.517110 52.2792 BFGS: 83 15:41:08 -376.387017 30.6672 BFGS: 84 15:41:08 -377.213867 8.4205 BFGS: 85 15:41:08 -377.271783 7.9711 BFGS: 86 15:41:08 -377.357831 3.2678 BFGS: 87 15:41:08 -377.365972 0.7296 BFGS: 88 15:41:08 -377.366652 0.3803 BFGS: 89 15:41:08 -377.366763 0.1531 BFGS: 90 15:41:08 -377.366871 0.0546 BFGS: 91 15:41:08 -377.366896 0.0373 BFGS: 92 15:41:08 -377.366898 0.0058 BFGS: 93 15:41:08 -377.366898 0.0005 BFGS: 94 15:41:08 -377.366898 0.0000 BFGS: 95 15:41:08 -377.366898 0.0000 BFGS: 96 15:41:09 -377.366898 0.0000 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