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 16:50:02 -12.335660 37.758407 BFGS: 1 16:50:03 -16.126404 3.538332 BFGS: 2 16:50:03 -16.214010 1.972666 BFGS: 3 16:50:03 -16.262691 0.798103 BFGS: 4 16:50:03 -16.272286 0.521456 BFGS: 5 16:50:03 -16.338252 0.727866 BFGS: 6 16:50:03 -16.402636 1.125147 BFGS: 7 16:50:03 -16.466404 1.537291 BFGS: 8 16:50:03 -16.530450 1.941446 BFGS: 9 16:50:03 -16.597425 2.350657 BFGS: 10 16:50:03 -16.668755 2.746671 BFGS: 11 16:50:03 -16.744680 3.095924 BFGS: 12 16:50:03 -16.827013 3.401023 BFGS: 13 16:50:03 -16.917779 3.710189 BFGS: 14 16:50:03 -17.019191 3.994987 BFGS: 15 16:50:03 -17.133277 4.253114 BFGS: 16 16:50:03 -17.258930 4.477465 BFGS: 17 16:50:03 -17.397078 4.668034 BFGS: 18 16:50:03 -17.548463 4.824812 BFGS: 19 16:50:03 -17.713667 4.947585 BFGS: 20 16:50:03 -17.893151 5.035784 BFGS: 21 16:50:03 -18.087288 5.088345 BFGS: 22 16:50:03 -18.296400 5.103605 BFGS: 23 16:50:03 -18.520782 5.079196 BFGS: 24 16:50:03 -18.760729 5.011937 BFGS: 25 16:50:03 -19.016566 4.897711 BFGS: 26 16:50:03 -19.288667 4.731320 BFGS: 27 16:50:03 -19.580188 4.558288 BFGS: 28 16:50:03 -19.890884 4.268385 BFGS: 29 16:50:03 -20.219951 3.901986 BFGS: 30 16:50:03 -20.568550 3.496765 BFGS: 31 16:50:03 -20.938464 2.941123 BFGS: 32 16:50:03 -21.332489 2.752685 BFGS: 33 16:50:03 -21.760047 2.965307 BFGS: 34 16:50:03 -22.220317 3.771784 BFGS: 35 16:50:03 -22.682358 5.032333 BFGS: 36 16:50:03 -23.135000 6.338956 BFGS: 37 16:50:03 -23.576445 7.676261 BFGS: 38 16:50:03 -24.017323 9.027914 BFGS: 39 16:50:03 -24.448088 10.334324 BFGS: 40 16:50:03 -24.873161 11.601159 BFGS: 41 16:50:03 -25.302142 12.835747 BFGS: 42 16:50:03 -25.744678 14.094799 BFGS: 43 16:50:03 -26.198767 15.363744 BFGS: 44 16:50:03 -26.669288 16.663856 BFGS: 45 16:50:03 -27.162307 18.008197 BFGS: 46 16:50:03 -27.695195 19.502704 BFGS: 47 16:50:03 -28.250698 20.994095 BFGS: 48 16:50:04 -28.836407 22.522181 BFGS: 49 16:50:04 -29.458058 24.101086 BFGS: 50 16:50:04 -30.127678 25.733883 BFGS: 51 16:50:04 -30.850799 27.436705 BFGS: 52 16:50:04 -31.630301 29.155453 BFGS: 53 16:50:04 -32.484728 30.926339 BFGS: 54 16:50:04 -33.414947 32.705771 BFGS: 55 16:50:04 -34.434096 34.485980 BFGS: 56 16:50:04 -35.558099 36.289886 BFGS: 57 16:50:04 -36.806909 38.067165 BFGS: 58 16:50:04 -38.199654 39.777156 BFGS: 59 16:50:04 -39.754001 41.390161 BFGS: 60 16:50:04 -41.495691 42.867851 BFGS: 61 16:50:04 -43.453744 44.157226 BFGS: 62 16:50:04 -45.660601 45.196507 BFGS: 63 16:50:04 -48.151742 45.916387 BFGS: 64 16:50:04 -50.968412 46.248205 BFGS: 65 16:50:04 -54.147107 46.094122 BFGS: 66 16:50:04 -57.725115 45.423883 BFGS: 67 16:50:04 -61.740193 44.093879 BFGS: 68 16:50:04 -66.231782 42.286240 BFGS: 69 16:50:04 -71.225907 46.248271 BFGS: 70 16:50:05 -76.741528 50.420476 BFGS: 71 16:50:05 -82.738396 55.084414 BFGS: 72 16:50:05 -89.337539 59.944832 BFGS: 73 16:50:05 -96.368658 65.144201 BFGS: 74 16:50:05 -103.928776 70.481005 BFGS: 75 16:50:05 -112.011424 76.035024 BFGS: 76 16:50:05 -120.536008 81.425121 BFGS: 77 16:50:05 -129.440336 86.574668 BFGS: 78 16:50:05 -138.587152 90.534702 BFGS: 79 16:50:05 -147.671196 92.826523 BFGS: 80 16:50:05 -155.288526 91.597179 BFGS: 81 16:50:05 -164.367846 86.876193 BFGS: 82 16:50:05 -173.247540 75.610894 BFGS: 83 16:50:06 -181.719404 54.307092 BFGS: 84 16:50:06 -188.289085 58.636508 BFGS: 85 16:50:06 -192.703904 63.131045 BFGS: 86 16:50:06 -196.324146 64.302041 BFGS: 87 16:50:06 -199.730587 64.426709 BFGS: 88 16:50:06 -203.801113 65.692905 BFGS: 89 16:50:06 -207.700962 65.775054 BFGS: 90 16:50:06 -211.447419 64.464324 BFGS: 91 16:50:06 -214.950631 61.625129 BFGS: 92 16:50:06 -218.067763 56.707536 BFGS: 93 16:50:07 -220.603336 49.243883 BFGS: 94 16:50:07 -222.342532 38.861021 BFGS: 95 16:50:07 -223.173391 25.785074 BFGS: 96 16:50:07 -223.507661 24.272356 BFGS: 97 16:50:07 -224.351187 23.416268 BFGS: 98 16:50:07 -224.447019 26.444376 BFGS: 99 16:50:07 -224.829533 33.643896 BFGS: 100 16:50:07 -225.410889 38.108866 BFGS: 101 16:50:07 -226.378879 35.938471 BFGS: 102 16:50:08 -227.408674 19.723373 BFGS: 103 16:50:08 -227.780318 2.176886 BFGS: 104 16:50:08 -227.793498 0.244996 BFGS: 105 16:50:08 -227.793613 0.010352 BFGS: 106 16:50:08 -227.793613 0.000405 BFGS: 107 16:50:08 -227.793613 0.000001 BFGS: 108 16:50:08 -227.793613 0.000000 Minimization converged after 108 steps. Maximum force component: 5.374115590730863e-10 eV/Angstrom Maximum stress component: 3.6164608017184967e-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([[1.2785144601250553, 3.97036530457839e-16, -1.1435212388195462e-15], [-0.6392572300625277, 1.1072260015740345, -9.043524312645125e-15], [-2.761106761581656e-15, -3.7334609301476833e-14, 6.903315845253633]]) forces = [[ 2.14947530e-25 2.90643671e-24 -5.37411559e-10] [-2.14936772e-25 -2.90644292e-24 5.37411559e-10] [ 2.14936772e-25 2.90644292e-24 -5.37411559e-10] [-2.14904498e-25 -2.90646155e-24 5.37411559e-10] [ 2.14947530e-25 2.90643671e-24 -5.37411559e-10] [-2.14904498e-25 -2.90646155e-24 5.37411559e-10]] stress = [ 3.61646080e-10 3.61646080e-10 -1.40919430e-10 7.32097225e-25 1.86053458e-26 -1.30232912e-24] energy per atom = -37.96560218005385 =============================================== ==== 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 16:50:09 -12.687650 37.768865 BFGS: 1 16:50:09 -16.480929 3.516540 BFGS: 2 16:50:09 -16.573190 1.953759 BFGS: 3 16:50:09 -16.634628 1.066729 BFGS: 4 16:50:09 -16.652757 0.903822 BFGS: 5 16:50:09 -16.743575 0.634674 BFGS: 6 16:50:09 -16.834445 0.681104 BFGS: 7 16:50:09 -16.934709 0.714066 BFGS: 8 16:50:09 -16.977987 2.512025 BFGS: 9 16:50:09 -17.120732 2.023675 BFGS: 10 16:50:09 -17.256848 1.602227 BFGS: 11 16:50:09 -17.393397 1.100736 BFGS: 12 16:50:09 -17.527073 0.967787 BFGS: 13 16:50:09 -17.649410 1.872641 BFGS: 14 16:50:09 -17.742961 3.463430 BFGS: 15 16:50:09 -17.881342 2.805495 BFGS: 16 16:50:09 -18.049857 2.182059 BFGS: 17 16:50:09 -18.219168 1.766751 BFGS: 18 16:50:09 -18.394384 1.496630 BFGS: 19 16:50:09 -18.578579 1.461270 BFGS: 20 16:50:09 -18.773717 1.554886 BFGS: 21 16:50:09 -18.981268 1.655685 BFGS: 22 16:50:09 -19.202520 1.764269 BFGS: 23 16:50:09 -19.438721 1.881303 BFGS: 24 16:50:10 -19.691159 2.007525 BFGS: 25 16:50:10 -19.962569 2.170675 BFGS: 26 16:50:10 -20.257063 2.319571 BFGS: 27 16:50:10 -20.575208 2.527458 BFGS: 28 16:50:10 -20.919846 2.705108 BFGS: 29 16:50:10 -21.291211 2.955584 BFGS: 30 16:50:10 -21.693902 3.168207 BFGS: 31 16:50:10 -22.126880 3.398825 BFGS: 32 16:50:10 -22.592811 3.649164 BFGS: 33 16:50:10 -23.097148 3.977734 BFGS: 34 16:50:10 -23.642715 4.277169 BFGS: 35 16:50:10 -24.231181 4.602999 BFGS: 36 16:50:10 -24.867494 4.960874 BFGS: 37 16:50:10 -25.557155 5.348436 BFGS: 38 16:50:11 -26.302853 5.771211 BFGS: 39 16:50:11 -27.109912 6.232830 BFGS: 40 16:50:11 -27.984213 6.737332 BFGS: 41 16:50:11 -28.932257 7.289207 BFGS: 42 16:50:11 -29.974485 8.044430 BFGS: 43 16:50:11 -31.110790 8.718446 BFGS: 44 16:50:11 -32.346292 9.457703 BFGS: 45 16:50:11 -33.692541 10.333893 BFGS: 46 16:50:11 -35.161178 11.231925 BFGS: 47 16:50:11 -36.769038 12.218524 BFGS: 48 16:50:11 -38.522274 13.303444 BFGS: 49 16:50:11 -40.436421 14.562822 BFGS: 50 16:50:11 -42.530729 15.882383 BFGS: 51 16:50:12 -44.820379 17.336107 BFGS: 52 16:50:12 -47.324344 18.937696 BFGS: 53 16:50:12 -50.064558 20.711784 BFGS: 54 16:50:12 -53.067059 22.656813 BFGS: 55 16:50:12 -56.353393 24.806878 BFGS: 56 16:50:12 -59.956778 27.201903 BFGS: 57 16:50:12 -63.895113 29.792184 BFGS: 58 16:50:12 -68.199835 32.631788 BFGS: 59 16:50:12 -72.914037 35.860732 BFGS: 60 16:50:12 -78.054651 39.255968 BFGS: 61 16:50:13 -83.654847 43.053868 BFGS: 62 16:50:13 -89.757565 47.227458 BFGS: 63 16:50:13 -96.365213 51.547430 BFGS: 64 16:50:13 -103.493411 56.338222 BFGS: 65 16:50:13 -111.157205 61.138432 BFGS: 66 16:50:13 -119.310778 66.088539 BFGS: 67 16:50:13 -127.931479 71.091922 BFGS: 68 16:50:13 -136.976813 76.160035 BFGS: 69 16:50:13 -146.426973 80.984610 BFGS: 70 16:50:13 -156.299087 85.186622 BFGS: 71 16:50:13 -166.003646 87.586437 BFGS: 72 16:50:14 -176.185576 89.009021 BFGS: 73 16:50:14 -185.709638 88.382375 BFGS: 74 16:50:14 -194.654651 85.456793 BFGS: 75 16:50:14 -203.012557 79.162389 BFGS: 76 16:50:14 -210.669369 68.433966 BFGS: 77 16:50:14 -217.386003 51.744229 BFGS: 78 16:50:14 -222.643227 29.501621 BFGS: 79 16:50:14 -225.698842 26.043893 BFGS: 80 16:50:14 -226.840809 19.383027 BFGS: 81 16:50:15 -227.726577 7.000963 BFGS: 82 16:50:15 -227.787664 2.097025 BFGS: 83 16:50:15 -227.793456 0.194958 BFGS: 84 16:50:15 -227.793607 0.042613 BFGS: 85 16:50:15 -227.793613 0.003932 BFGS: 86 16:50:15 -227.793613 0.000321 BFGS: 87 16:50:15 -227.793613 0.000005 BFGS: 88 16:50:15 -227.793613 0.000000 BFGS: 89 16:50:15 -227.793613 0.000000 Minimization converged after 89 steps. Maximum force component: 2.7822067331051344e-09 eV/Angstrom Maximum stress component: 1.6822271981234819e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 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([[1.2785144601284064, 2.0793839689173238e-16, -5.230899605519806e-16], [-0.6392572300642032, 1.107226001576945, -7.11768804501996e-15], [-1.5057415750813921e-15, -2.616769152617683e-14, 6.9033158452568415]]) forces = [[ 6.06890479e-25 1.05462196e-23 -2.78220673e-09] [-6.06818758e-25 -1.05462444e-23 2.78220673e-09] [ 6.06861791e-25 1.05462196e-23 -2.78220673e-09] [-6.06833102e-25 -1.05462196e-23 2.78220673e-09] [ 6.06868963e-25 1.05462320e-23 -2.78220673e-09] [-6.06825930e-25 -1.05462071e-23 2.78220673e-09]] stress = [ 1.68222720e-09 1.68222720e-09 2.85213120e-10 8.51976841e-24 6.39682630e-26 -4.01612937e-24] energy per atom = -37.965602180053885 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0