element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:04:43 -12.335660 37.758407 BFGS: 1 15:04:43 -16.126404 3.538332 BFGS: 2 15:04:43 -16.214010 1.972666 BFGS: 3 15:04:43 -16.262691 0.798103 BFGS: 4 15:04:43 -16.272286 0.521456 BFGS: 5 15:04:43 -16.338252 0.727866 BFGS: 6 15:04:43 -16.402636 1.125147 BFGS: 7 15:04:43 -16.466404 1.537291 BFGS: 8 15:04:43 -16.530450 1.941446 BFGS: 9 15:04:43 -16.597425 2.350657 BFGS: 10 15:04:43 -16.668755 2.746671 BFGS: 11 15:04:43 -16.744680 3.095924 BFGS: 12 15:04:43 -16.827013 3.401023 BFGS: 13 15:04:44 -16.917779 3.710189 BFGS: 14 15:04:44 -17.019191 3.994987 BFGS: 15 15:04:44 -17.133277 4.253114 BFGS: 16 15:04:44 -17.258930 4.477465 BFGS: 17 15:04:44 -17.397078 4.668034 BFGS: 18 15:04:44 -17.548463 4.824812 BFGS: 19 15:04:44 -17.713667 4.947585 BFGS: 20 15:04:44 -17.893151 5.035784 BFGS: 21 15:04:44 -18.087288 5.088345 BFGS: 22 15:04:44 -18.296400 5.103605 BFGS: 23 15:04:44 -18.520782 5.079196 BFGS: 24 15:04:44 -18.760729 5.011937 BFGS: 25 15:04:44 -19.016566 4.897711 BFGS: 26 15:04:44 -19.288667 4.731320 BFGS: 27 15:04:44 -19.580188 4.558288 BFGS: 28 15:04:44 -19.890884 4.268385 BFGS: 29 15:04:44 -20.219951 3.901986 BFGS: 30 15:04:44 -20.568550 3.496765 BFGS: 31 15:04:44 -20.938464 2.941123 BFGS: 32 15:04:44 -21.332489 2.752685 BFGS: 33 15:04:44 -21.760047 2.965307 BFGS: 34 15:04:44 -22.220317 3.771784 BFGS: 35 15:04:44 -22.682358 5.032333 BFGS: 36 15:04:44 -23.135000 6.338956 BFGS: 37 15:04:44 -23.576445 7.676261 BFGS: 38 15:04:44 -24.017323 9.027914 BFGS: 39 15:04:44 -24.448088 10.334324 BFGS: 40 15:04:44 -24.873161 11.601159 BFGS: 41 15:04:44 -25.302142 12.835747 BFGS: 42 15:04:44 -25.744678 14.094799 BFGS: 43 15:04:44 -26.198767 15.363744 BFGS: 44 15:04:44 -26.669288 16.663856 BFGS: 45 15:04:44 -27.162307 18.008197 BFGS: 46 15:04:44 -27.695195 19.502704 BFGS: 47 15:04:44 -28.250698 20.994095 BFGS: 48 15:04:44 -28.836407 22.522181 BFGS: 49 15:04:44 -29.458058 24.101086 BFGS: 50 15:04:44 -30.127678 25.733883 BFGS: 51 15:04:44 -30.850799 27.436705 BFGS: 52 15:04:45 -31.630301 29.155453 BFGS: 53 15:04:45 -32.484728 30.926339 BFGS: 54 15:04:45 -33.414947 32.705771 BFGS: 55 15:04:45 -34.434096 34.485980 BFGS: 56 15:04:45 -35.558099 36.289886 BFGS: 57 15:04:45 -36.806909 38.067165 BFGS: 58 15:04:45 -38.199654 39.777156 BFGS: 59 15:04:45 -39.754001 41.390161 BFGS: 60 15:04:45 -41.495691 42.867851 BFGS: 61 15:04:45 -43.453744 44.157226 BFGS: 62 15:04:45 -45.660601 45.196507 BFGS: 63 15:04:45 -48.151742 45.916387 BFGS: 64 15:04:45 -50.968412 46.248205 BFGS: 65 15:04:45 -54.147107 46.094122 BFGS: 66 15:04:45 -57.725115 45.423883 BFGS: 67 15:04:45 -61.740193 44.093879 BFGS: 68 15:04:45 -66.231782 42.286240 BFGS: 69 15:04:45 -71.225907 46.248271 BFGS: 70 15:04:45 -76.741528 50.420476 BFGS: 71 15:04:45 -82.738396 55.084414 BFGS: 72 15:04:45 -89.337539 59.944832 BFGS: 73 15:04:46 -96.368658 65.144201 BFGS: 74 15:04:46 -103.928776 70.481005 BFGS: 75 15:04:46 -112.011424 76.035024 BFGS: 76 15:04:46 -120.536008 81.425121 BFGS: 77 15:04:46 -129.440336 86.574668 BFGS: 78 15:04:46 -138.587152 90.534702 BFGS: 79 15:04:46 -147.671196 92.826523 BFGS: 80 15:04:46 -155.288526 91.597179 BFGS: 81 15:04:46 -164.367846 86.876193 BFGS: 82 15:04:46 -173.247540 75.610894 BFGS: 83 15:04:46 -181.719404 54.307092 BFGS: 84 15:04:46 -188.289085 58.636508 BFGS: 85 15:04:47 -192.703904 63.131045 BFGS: 86 15:04:47 -196.324146 64.302041 BFGS: 87 15:04:47 -199.730587 64.426709 BFGS: 88 15:04:47 -203.801113 65.692905 BFGS: 89 15:04:47 -207.700962 65.775054 BFGS: 90 15:04:47 -211.447419 64.464324 BFGS: 91 15:04:47 -214.950631 61.625129 BFGS: 92 15:04:47 -218.067763 56.707536 BFGS: 93 15:04:47 -220.603336 49.243883 BFGS: 94 15:04:47 -222.342532 38.861021 BFGS: 95 15:04:48 -223.173391 25.785074 BFGS: 96 15:04:48 -223.507661 24.272356 BFGS: 97 15:04:48 -224.351187 23.416268 BFGS: 98 15:04:48 -224.447019 26.444376 BFGS: 99 15:04:48 -224.829533 33.643896 BFGS: 100 15:04:48 -225.410889 38.108866 BFGS: 101 15:04:48 -226.378879 35.938471 BFGS: 102 15:04:48 -227.408674 19.723373 BFGS: 103 15:04:48 -227.780318 2.176886 BFGS: 104 15:04:49 -227.793498 0.244996 BFGS: 105 15:04:49 -227.793613 0.010352 BFGS: 106 15:04:49 -227.793613 0.000405 BFGS: 107 15:04:49 -227.793613 0.000001 BFGS: 108 15:04:49 -227.793613 0.000000 Minimization converged after 108 steps. Maximum force component: 5.373272788719916e-10 eV/Angstrom Maximum stress component: 3.6160446256302325e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.90068787e-01] [4.72597431e-17 2.18432350e-16 4.09931213e-01] [6.66666667e-01 3.33333333e-01 9.23402121e-01] [6.66666667e-01 3.33333333e-01 7.43264546e-01] [3.33333333e-01 6.66666667e-01 2.56735454e-01] [3.33333333e-01 6.66666667e-01 7.65978792e-02]] cellpar = Cell([[1.2785144601250513, 4.410916234517284e-16, -1.1718739079502811e-15], [-0.6392572300625257, 1.1072260015740378, -9.191802580349216e-15], [-2.8891674070768397e-15, -3.826510783238557e-14, 6.903315845253632]]) forces = [[ 2.24906666e-25 2.97840108e-24 -5.37327279e-10] [-2.24910252e-25 -2.97838245e-24 5.37327279e-10] [ 2.24917424e-25 2.97839487e-24 -5.37327279e-10] [-2.24928182e-25 -2.97838866e-24 5.37327279e-10] [ 2.24921010e-25 2.97840108e-24 -5.37327279e-10] [-2.24906666e-25 -2.97837624e-24 5.37327279e-10]] stress = [ 3.61604463e-10 3.61604463e-10 -1.41055448e-10 3.83886316e-25 6.71305100e-25 -2.66210981e-25] energy per atom = -37.96560218005383 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:04:50 -12.687650 37.768865 BFGS: 1 15:04:50 -16.480929 3.516540 BFGS: 2 15:04:50 -16.573190 1.953759 BFGS: 3 15:04:50 -16.634628 1.066729 BFGS: 4 15:04:50 -16.652757 0.903822 BFGS: 5 15:04:50 -16.743575 0.634674 BFGS: 6 15:04:50 -16.834445 0.681104 BFGS: 7 15:04:50 -16.934709 0.714066 BFGS: 8 15:04:50 -16.977987 2.512025 BFGS: 9 15:04:50 -17.120732 2.023675 BFGS: 10 15:04:50 -17.256848 1.602227 BFGS: 11 15:04:50 -17.393397 1.100736 BFGS: 12 15:04:50 -17.527073 0.967787 BFGS: 13 15:04:50 -17.649410 1.872641 BFGS: 14 15:04:50 -17.742961 3.463430 BFGS: 15 15:04:50 -17.881342 2.805494 BFGS: 16 15:04:50 -18.049857 2.182059 BFGS: 17 15:04:50 -18.219168 1.766753 BFGS: 18 15:04:50 -18.394384 1.496634 BFGS: 19 15:04:50 -18.578579 1.461270 BFGS: 20 15:04:50 -18.773717 1.554886 BFGS: 21 15:04:50 -18.981268 1.655685 BFGS: 22 15:04:50 -19.202520 1.764269 BFGS: 23 15:04:50 -19.438721 1.881303 BFGS: 24 15:04:50 -19.691158 2.007525 BFGS: 25 15:04:50 -19.962569 2.170675 BFGS: 26 15:04:50 -20.257063 2.319571 BFGS: 27 15:04:50 -20.575208 2.527458 BFGS: 28 15:04:50 -20.919845 2.705108 BFGS: 29 15:04:50 -21.291210 2.955584 BFGS: 30 15:04:50 -21.693901 3.168207 BFGS: 31 15:04:50 -22.126879 3.398825 BFGS: 32 15:04:50 -22.592811 3.649163 BFGS: 33 15:04:50 -23.097147 3.977733 BFGS: 34 15:04:50 -23.642714 4.277169 BFGS: 35 15:04:50 -24.231180 4.602999 BFGS: 36 15:04:50 -24.867493 4.960874 BFGS: 37 15:04:50 -25.557155 5.348436 BFGS: 38 15:04:51 -26.302852 5.771211 BFGS: 39 15:04:51 -27.109911 6.232830 BFGS: 40 15:04:51 -27.984212 6.737332 BFGS: 41 15:04:51 -28.932256 7.289206 BFGS: 42 15:04:51 -29.974484 8.044430 BFGS: 43 15:04:51 -31.110790 8.718446 BFGS: 44 15:04:51 -32.346291 9.457703 BFGS: 45 15:04:51 -33.692540 10.333893 BFGS: 46 15:04:51 -35.161178 11.231925 BFGS: 47 15:04:51 -36.769037 12.218524 BFGS: 48 15:04:51 -38.522274 13.303444 BFGS: 49 15:04:51 -40.436421 14.562822 BFGS: 50 15:04:51 -42.530729 15.882382 BFGS: 51 15:04:51 -44.820379 17.336106 BFGS: 52 15:04:51 -47.324345 18.937696 BFGS: 53 15:04:51 -50.064559 20.711784 BFGS: 54 15:04:51 -53.067061 22.656813 BFGS: 55 15:04:51 -56.353395 24.806879 BFGS: 56 15:04:51 -59.956781 27.201903 BFGS: 57 15:04:51 -63.895117 29.792185 BFGS: 58 15:04:51 -68.199839 32.631789 BFGS: 59 15:04:51 -72.914042 35.860734 BFGS: 60 15:04:51 -78.054657 39.255969 BFGS: 61 15:04:52 -83.654854 43.053870 BFGS: 62 15:04:52 -89.757573 47.227460 BFGS: 63 15:04:52 -96.365222 51.547432 BFGS: 64 15:04:52 -103.493421 56.338225 BFGS: 65 15:04:52 -111.157216 61.138434 BFGS: 66 15:04:52 -119.310790 66.088540 BFGS: 67 15:04:52 -127.931492 71.091922 BFGS: 68 15:04:52 -136.976825 76.160033 BFGS: 69 15:04:52 -146.426985 80.984606 BFGS: 70 15:04:52 -156.299101 85.186615 BFGS: 71 15:04:52 -166.003572 87.586395 BFGS: 72 15:04:52 -176.185513 89.008969 BFGS: 73 15:04:52 -185.709575 88.382316 BFGS: 74 15:04:53 -194.654583 85.456740 BFGS: 75 15:04:53 -203.012485 79.162367 BFGS: 76 15:04:53 -210.669301 68.434009 BFGS: 77 15:04:53 -217.385947 51.744380 BFGS: 78 15:04:53 -222.643194 29.501399 BFGS: 79 15:04:53 -225.698837 26.044519 BFGS: 80 15:04:53 -226.840807 19.383381 BFGS: 81 15:04:53 -227.726578 7.000951 BFGS: 82 15:04:53 -227.787664 2.096962 BFGS: 83 15:04:53 -227.793456 0.194954 BFGS: 84 15:04:54 -227.793607 0.042614 BFGS: 85 15:04:54 -227.793613 0.003932 BFGS: 86 15:04:54 -227.793613 0.000321 BFGS: 87 15:04:54 -227.793613 0.000005 BFGS: 88 15:04:54 -227.793613 0.000000 BFGS: 89 15:04:54 -227.793613 0.000000 Minimization converged after 89 steps. Maximum force component: 2.781818838304101e-09 eV/Angstrom Maximum stress component: 1.6806891955743152e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.00921265e-29 1.70991845e-29 5.90068787e-01] [0.00000000e+00 7.44511949e-17 4.09931213e-01] [6.66666667e-01 3.33333333e-01 9.23402121e-01] [6.66666667e-01 3.33333333e-01 7.43264546e-01] [3.33333333e-01 6.66666667e-01 2.56735454e-01] [3.33333333e-01 6.66666667e-01 7.65978792e-02]] cellpar = Cell([[1.2785144601284042, 2.3888053107293637e-16, -5.230904190455181e-16], [-0.639257230064202, 1.1072260015769406, -7.11768898886342e-15], [-1.505744025340608e-15, -2.6167684784173883e-14, 6.903315845256838]]) forces = [[ 6.06783550e-25 1.05447434e-23 -2.78181884e-09] [-6.06767413e-25 -1.05447527e-23 2.78181884e-09] [ 6.06767413e-25 1.05447527e-23 -2.78181884e-09] [-6.06776378e-25 -1.05447558e-23 2.78181884e-09] [ 6.06754862e-25 1.05447620e-23 -2.78181884e-09] [-6.06758448e-25 -1.05447620e-23 2.78181884e-09]] stress = [ 1.68068920e-09 1.68068920e-09 2.84735339e-10 8.51034820e-24 6.41389785e-26 -8.24497565e-25] energy per atom = -37.96560218005388 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0