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 15:56:41 -12.335660 37.7584 BFGS: 1 15:56:41 -16.126404 3.5383 BFGS: 2 15:56:41 -16.214010 1.9727 BFGS: 3 15:56:41 -16.262691 0.7981 BFGS: 4 15:56:41 -16.272286 0.5215 BFGS: 5 15:56:41 -16.338252 0.7279 BFGS: 6 15:56:41 -16.402636 1.1251 BFGS: 7 15:56:41 -16.466404 1.5373 BFGS: 8 15:56:41 -16.530450 1.9414 BFGS: 9 15:56:41 -16.597425 2.3507 BFGS: 10 15:56:41 -16.668755 2.7467 BFGS: 11 15:56:41 -16.744680 3.0959 BFGS: 12 15:56:41 -16.827013 3.4010 BFGS: 13 15:56:41 -16.917779 3.7102 BFGS: 14 15:56:41 -17.019191 3.9950 BFGS: 15 15:56:41 -17.133277 4.2531 BFGS: 16 15:56:41 -17.258930 4.4775 BFGS: 17 15:56:41 -17.397078 4.6680 BFGS: 18 15:56:41 -17.548463 4.8248 BFGS: 19 15:56:41 -17.713667 4.9476 BFGS: 20 15:56:42 -17.893151 5.0358 BFGS: 21 15:56:42 -18.087288 5.0883 BFGS: 22 15:56:42 -18.296400 5.1036 BFGS: 23 15:56:42 -18.520782 5.0792 BFGS: 24 15:56:42 -18.760729 5.0119 BFGS: 25 15:56:42 -19.016566 4.8977 BFGS: 26 15:56:42 -19.288667 4.7313 BFGS: 27 15:56:42 -19.580188 4.5583 BFGS: 28 15:56:42 -19.890884 4.2684 BFGS: 29 15:56:42 -20.219951 3.9020 BFGS: 30 15:56:42 -20.568550 3.4968 BFGS: 31 15:56:42 -20.938464 2.9411 BFGS: 32 15:56:42 -21.332489 2.7527 BFGS: 33 15:56:42 -21.760047 2.9653 BFGS: 34 15:56:42 -22.220317 3.7718 BFGS: 35 15:56:42 -22.682358 5.0323 BFGS: 36 15:56:42 -23.135000 6.3390 BFGS: 37 15:56:42 -23.576445 7.6763 BFGS: 38 15:56:42 -24.017323 9.0279 BFGS: 39 15:56:42 -24.448088 10.3343 BFGS: 40 15:56:42 -24.873161 11.6012 BFGS: 41 15:56:42 -25.302142 12.8357 BFGS: 42 15:56:42 -25.744678 14.0948 BFGS: 43 15:56:42 -26.198767 15.3637 BFGS: 44 15:56:42 -26.669288 16.6639 BFGS: 45 15:56:42 -27.162307 18.0082 BFGS: 46 15:56:42 -27.695195 19.5027 BFGS: 47 15:56:42 -28.250698 20.9941 BFGS: 48 15:56:42 -28.836407 22.5222 BFGS: 49 15:56:42 -29.458058 24.1011 BFGS: 50 15:56:42 -30.127678 25.7339 BFGS: 51 15:56:42 -30.850799 27.4367 BFGS: 52 15:56:42 -31.630301 29.1555 BFGS: 53 15:56:42 -32.484728 30.9263 BFGS: 54 15:56:42 -33.414947 32.7058 BFGS: 55 15:56:42 -34.434096 34.4860 BFGS: 56 15:56:43 -35.558099 36.2899 BFGS: 57 15:56:43 -36.806909 38.0672 BFGS: 58 15:56:43 -38.199654 39.7772 BFGS: 59 15:56:43 -39.754001 41.3902 BFGS: 60 15:56:43 -41.495691 42.8679 BFGS: 61 15:56:43 -43.453744 44.1572 BFGS: 62 15:56:43 -45.660601 45.1965 BFGS: 63 15:56:43 -48.151742 45.9164 BFGS: 64 15:56:43 -50.968412 46.2482 BFGS: 65 15:56:43 -54.147107 46.0941 BFGS: 66 15:56:43 -57.725115 45.4239 BFGS: 67 15:56:43 -61.740193 44.0939 BFGS: 68 15:56:43 -66.231782 42.2862 BFGS: 69 15:56:43 -71.225907 46.2483 BFGS: 70 15:56:43 -76.741528 50.4205 BFGS: 71 15:56:43 -82.738396 55.0844 BFGS: 72 15:56:43 -89.337539 59.9448 BFGS: 73 15:56:43 -96.368658 65.1442 BFGS: 74 15:56:43 -103.928776 70.4810 BFGS: 75 15:56:44 -112.011424 76.0350 BFGS: 76 15:56:44 -120.536008 81.4251 BFGS: 77 15:56:44 -129.440336 86.5747 BFGS: 78 15:56:44 -138.587152 90.5347 BFGS: 79 15:56:44 -147.671196 92.8265 BFGS: 80 15:56:44 -155.288526 91.5972 BFGS: 81 15:56:44 -164.367846 86.8762 BFGS: 82 15:56:44 -173.247540 75.6109 BFGS: 83 15:56:44 -181.719404 54.3071 BFGS: 84 15:56:44 -188.289085 58.6365 BFGS: 85 15:56:44 -192.703904 63.1310 BFGS: 86 15:56:45 -196.324146 64.3020 BFGS: 87 15:56:45 -199.730587 64.4267 BFGS: 88 15:56:45 -203.801113 65.6929 BFGS: 89 15:56:45 -207.700962 65.7751 BFGS: 90 15:56:45 -211.447419 64.4643 BFGS: 91 15:56:45 -214.950631 61.6251 BFGS: 92 15:56:45 -218.067763 56.7075 BFGS: 93 15:56:45 -220.603336 49.2439 BFGS: 94 15:56:45 -222.342532 38.8610 BFGS: 95 15:56:46 -223.173391 25.7851 BFGS: 96 15:56:46 -223.507661 24.2724 BFGS: 97 15:56:46 -224.351187 23.4163 BFGS: 98 15:56:46 -224.447019 26.4444 BFGS: 99 15:56:46 -224.829533 33.6439 BFGS: 100 15:56:46 -225.410889 38.1089 BFGS: 101 15:56:46 -226.378879 35.9385 BFGS: 102 15:56:46 -227.408674 19.7234 BFGS: 103 15:56:46 -227.780318 2.1769 BFGS: 104 15:56:47 -227.793498 0.2450 BFGS: 105 15:56:47 -227.793613 0.0104 BFGS: 106 15:56:47 -227.793613 0.0004 BFGS: 107 15:56:47 -227.793613 0.0000 BFGS: 108 15:56:47 -227.793613 0.0000 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 15:56:48 -12.687650 37.7689 BFGS: 1 15:56:48 -16.480929 3.5165 BFGS: 2 15:56:48 -16.573190 1.9538 BFGS: 3 15:56:48 -16.634628 1.0667 BFGS: 4 15:56:48 -16.652757 0.9038 BFGS: 5 15:56:48 -16.743575 0.6347 BFGS: 6 15:56:48 -16.834445 0.6811 BFGS: 7 15:56:48 -16.934709 0.7141 BFGS: 8 15:56:48 -16.977987 2.5120 BFGS: 9 15:56:48 -17.120732 2.0237 BFGS: 10 15:56:48 -17.256848 1.6022 BFGS: 11 15:56:48 -17.393397 1.1007 BFGS: 12 15:56:48 -17.527073 0.9678 BFGS: 13 15:56:48 -17.649410 1.8726 BFGS: 14 15:56:48 -17.742961 3.4634 BFGS: 15 15:56:48 -17.881342 2.8055 BFGS: 16 15:56:48 -18.049857 2.1821 BFGS: 17 15:56:48 -18.219168 1.7668 BFGS: 18 15:56:48 -18.394384 1.4966 BFGS: 19 15:56:48 -18.578579 1.4613 BFGS: 20 15:56:48 -18.773717 1.5549 BFGS: 21 15:56:48 -18.981268 1.6557 BFGS: 22 15:56:48 -19.202520 1.7643 BFGS: 23 15:56:48 -19.438721 1.8813 BFGS: 24 15:56:48 -19.691159 2.0075 BFGS: 25 15:56:48 -19.962569 2.1707 BFGS: 26 15:56:48 -20.257063 2.3196 BFGS: 27 15:56:48 -20.575208 2.5275 BFGS: 28 15:56:48 -20.919846 2.7051 BFGS: 29 15:56:48 -21.291211 2.9556 BFGS: 30 15:56:48 -21.693902 3.1682 BFGS: 31 15:56:49 -22.126880 3.3988 BFGS: 32 15:56:49 -22.592811 3.6492 BFGS: 33 15:56:49 -23.097148 3.9777 BFGS: 34 15:56:49 -23.642715 4.2772 BFGS: 35 15:56:49 -24.231181 4.6030 BFGS: 36 15:56:49 -24.867494 4.9609 BFGS: 37 15:56:49 -25.557155 5.3484 BFGS: 38 15:56:49 -26.302853 5.7712 BFGS: 39 15:56:49 -27.109912 6.2328 BFGS: 40 15:56:49 -27.984213 6.7373 BFGS: 41 15:56:49 -28.932257 7.2892 BFGS: 42 15:56:49 -29.974485 8.0444 BFGS: 43 15:56:49 -31.110790 8.7184 BFGS: 44 15:56:49 -32.346292 9.4577 BFGS: 45 15:56:49 -33.692541 10.3339 BFGS: 46 15:56:49 -35.161178 11.2319 BFGS: 47 15:56:49 -36.769038 12.2185 BFGS: 48 15:56:49 -38.522274 13.3034 BFGS: 49 15:56:49 -40.436421 14.5628 BFGS: 50 15:56:49 -42.530729 15.8824 BFGS: 51 15:56:49 -44.820379 17.3361 BFGS: 52 15:56:49 -47.324344 18.9377 BFGS: 53 15:56:49 -50.064558 20.7118 BFGS: 54 15:56:49 -53.067059 22.6568 BFGS: 55 15:56:49 -56.353393 24.8069 BFGS: 56 15:56:49 -59.956778 27.2019 BFGS: 57 15:56:50 -63.895113 29.7922 BFGS: 58 15:56:50 -68.199835 32.6318 BFGS: 59 15:56:50 -72.914037 35.8607 BFGS: 60 15:56:50 -78.054651 39.2560 BFGS: 61 15:56:50 -83.654847 43.0539 BFGS: 62 15:56:50 -89.757565 47.2275 BFGS: 63 15:56:50 -96.365213 51.5474 BFGS: 64 15:56:50 -103.493411 56.3382 BFGS: 65 15:56:50 -111.157205 61.1384 BFGS: 66 15:56:50 -119.310778 66.0885 BFGS: 67 15:56:50 -127.931479 71.0919 BFGS: 68 15:56:50 -136.976813 76.1600 BFGS: 69 15:56:50 -146.426973 80.9846 BFGS: 70 15:56:50 -156.299087 85.1866 BFGS: 71 15:56:50 -166.003646 87.5864 BFGS: 72 15:56:51 -176.185576 89.0090 BFGS: 73 15:56:51 -185.709638 88.3824 BFGS: 74 15:56:51 -194.654651 85.4568 BFGS: 75 15:56:51 -203.012557 79.1624 BFGS: 76 15:56:51 -210.669369 68.4340 BFGS: 77 15:56:51 -217.386003 51.7442 BFGS: 78 15:56:51 -222.643227 29.5016 BFGS: 79 15:56:51 -225.698842 26.0439 BFGS: 80 15:56:51 -226.840809 19.3830 BFGS: 81 15:56:52 -227.726577 7.0010 BFGS: 82 15:56:52 -227.787664 2.0970 BFGS: 83 15:56:52 -227.793456 0.1950 BFGS: 84 15:56:52 -227.793607 0.0426 BFGS: 85 15:56:52 -227.793613 0.0039 BFGS: 86 15:56:52 -227.793613 0.0003 BFGS: 87 15:56:52 -227.793613 0.0000 BFGS: 88 15:56:52 -227.793613 0.0000 BFGS: 89 15:56:52 -227.793613 0.0000 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