element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 10:22:58 -42.283331 19.595444 BFGS: 1 10:22:58 -49.756185 15.455972 BFGS: 2 10:22:59 -53.040525 19.572076 BFGS: 3 10:22:59 -57.016182 12.337797 BFGS: 4 10:22:59 -59.368666 8.408142 BFGS: 5 10:22:59 -60.897551 5.203958 BFGS: 6 10:22:59 -61.914900 2.510669 BFGS: 7 10:23:00 -62.650630 3.510126 BFGS: 8 10:23:00 -63.173016 4.496677 BFGS: 9 10:23:00 -63.655001 5.263924 BFGS: 10 10:23:00 -64.139729 5.897648 BFGS: 11 10:23:01 -64.637976 6.469322 BFGS: 12 10:23:01 -65.101451 7.080940 BFGS: 13 10:23:01 -65.608856 7.622351 BFGS: 14 10:23:02 -66.192114 8.084660 BFGS: 15 10:23:02 -66.862667 8.487338 BFGS: 16 10:23:02 -67.623671 8.849562 BFGS: 17 10:23:03 -68.476880 9.182672 BFGS: 18 10:23:03 -69.423798 9.529986 BFGS: 19 10:23:03 -70.455219 9.822039 BFGS: 20 10:23:03 -71.574082 10.114487 BFGS: 21 10:23:04 -72.781606 10.401701 BFGS: 22 10:23:04 -74.061774 10.704731 BFGS: 23 10:23:04 -75.418855 11.002673 BFGS: 24 10:23:05 -76.849832 11.294768 BFGS: 25 10:23:05 -78.354104 11.590188 BFGS: 26 10:23:05 -79.935185 11.889603 BFGS: 27 10:23:05 -81.598915 12.193617 BFGS: 28 10:23:06 -83.354542 12.614348 BFGS: 29 10:23:06 -85.217265 13.359547 BFGS: 30 10:23:06 -87.202448 14.186935 BFGS: 31 10:23:07 -89.333960 15.095982 BFGS: 32 10:23:07 -91.625807 16.080126 BFGS: 33 10:23:08 -94.098776 17.127209 BFGS: 34 10:23:08 -96.747426 18.130168 BFGS: 35 10:23:08 -99.546394 18.929078 BFGS: 36 10:23:09 -102.413863 19.297228 BFGS: 37 10:23:09 -105.229616 19.059514 BFGS: 38 10:23:09 -108.003361 18.376303 BFGS: 39 10:23:10 -110.719055 17.571534 BFGS: 40 10:23:10 -113.299722 16.763226 BFGS: 41 10:23:11 -115.843505 17.038682 BFGS: 42 10:23:11 -118.379841 17.301675 BFGS: 43 10:23:11 -120.919669 17.558874 BFGS: 44 10:23:12 -123.464654 17.761537 BFGS: 45 10:23:12 -126.023372 17.913083 BFGS: 46 10:23:12 -128.603646 18.030813 BFGS: 47 10:23:13 -131.201435 18.034512 BFGS: 48 10:23:13 -133.828115 19.957693 BFGS: 49 10:23:14 -136.481845 23.851588 BFGS: 50 10:23:14 -139.134430 27.911496 BFGS: 51 10:23:15 -141.704256 31.941456 BFGS: 52 10:23:15 -144.166605 35.906453 BFGS: 53 10:23:16 -146.494481 39.795681 BFGS: 54 10:23:16 -148.679552 43.707715 BFGS: 55 10:23:17 -150.726597 47.851548 BFGS: 56 10:23:17 -152.602280 52.390864 BFGS: 57 10:23:18 -154.235398 57.242281 BFGS: 58 10:23:18 -155.686679 62.479451 BFGS: 59 10:23:19 -157.031342 68.117837 BFGS: 60 10:23:19 -158.337399 74.190796 BFGS: 61 10:23:20 -159.654057 80.746515 BFGS: 62 10:23:21 -161.012941 87.867966 BFGS: 63 10:23:21 -162.391618 95.552158 BFGS: 64 10:23:22 -164.091847 103.906333 BFGS: 65 10:23:23 -166.846366 113.176151 BFGS: 66 10:23:23 -170.238201 120.054921 BFGS: 67 10:23:24 -174.410597 125.292473 BFGS: 68 10:23:25 -179.308152 129.134437 BFGS: 69 10:23:25 -184.697536 131.599538 BFGS: 70 10:23:26 -190.023580 131.819933 BFGS: 71 10:23:27 -193.490767 128.797832 BFGS: 72 10:23:28 -195.675634 124.415075 BFGS: 73 10:23:28 -197.209691 119.968792 BFGS: 74 10:23:29 -198.470340 116.070629 BFGS: 75 10:23:30 -199.632522 112.741196 BFGS: 76 10:23:30 -200.760422 109.882772 BFGS: 77 10:23:31 -201.884716 107.380869 BFGS: 78 10:23:32 -203.006211 105.102252 BFGS: 79 10:23:32 -204.134377 102.964053 BFGS: 80 10:23:33 -205.268342 100.879426 BFGS: 81 10:23:34 -206.415131 98.784688 BFGS: 82 10:23:34 -207.580810 96.593297 BFGS: 83 10:23:35 -208.781784 94.193246 BFGS: 84 10:23:36 -210.033301 91.430196 BFGS: 85 10:23:36 -211.373216 88.102071 BFGS: 86 10:23:37 -212.843108 83.891940 BFGS: 87 10:23:38 -214.543349 78.298559 BFGS: 88 10:23:38 -216.632550 70.331795 BFGS: 89 10:23:39 -219.482783 57.566330 BFGS: 90 10:23:40 -223.950780 47.377239 BFGS: 91 10:23:40 -227.888449 35.411828 BFGS: 92 10:23:41 -229.840981 23.806514 BFGS: 93 10:23:42 -230.768965 13.915323 BFGS: 94 10:23:42 -231.169996 7.278132 BFGS: 95 10:23:43 -231.271368 7.615317 BFGS: 96 10:23:44 -231.309130 8.228267 BFGS: 97 10:23:45 -231.415596 9.967158 BFGS: 98 10:23:45 -231.555429 11.530914 BFGS: 99 10:23:46 -231.903650 14.111167 BFGS: 100 10:23:47 -232.320204 16.238418 BFGS: 101 10:23:47 -232.793710 17.938837 BFGS: 102 10:23:48 -233.309205 19.203302 BFGS: 103 10:23:49 -233.865469 19.857903 BFGS: 104 10:23:50 -234.454895 19.512936 BFGS: 105 10:23:50 -235.147061 17.611275 BFGS: 106 10:23:51 -236.022178 13.398006 BFGS: 107 10:23:52 -236.908870 6.663308 BFGS: 108 10:23:52 -237.230110 1.402434 BFGS: 109 10:23:53 -237.260477 0.390508 BFGS: 110 10:23:53 -237.272114 0.374840 BFGS: 111 10:23:54 -237.279086 0.308890 BFGS: 112 10:23:55 -237.280527 0.134586 BFGS: 113 10:23:55 -237.280720 0.105017 BFGS: 114 10:23:56 -237.280837 0.098717 BFGS: 115 10:23:56 -237.280895 0.077047 BFGS: 116 10:23:57 -237.280943 0.026231 BFGS: 117 10:23:58 -237.280949 0.004937 BFGS: 118 10:23:58 -237.280949 0.000348 BFGS: 119 10:23:59 -237.280949 0.000030 BFGS: 120 10:23:59 -237.280949 0.000001 BFGS: 121 10:24:00 -237.280949 0.000000 BFGS: 122 10:24:01 -237.280949 0.000000 BFGS: 123 10:24:01 -237.280949 0.000000 Minimization converged after 123 steps. Maximum force component: 5.513869569963406e-09 eV/Angstrom Maximum stress component: 1.838423104101612e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[8.91844047e-01 7.83688094e-01 6.66666667e-01] [2.16311906e-01 1.08155953e-01 3.33333333e-01] [8.91844047e-01 1.08155953e-01 1.07030801e-12] [7.83688094e-01 8.91844047e-01 3.33333333e-01] [1.08155953e-01 2.16311906e-01 6.66666667e-01] [1.08155953e-01 8.91844047e-01 1.00000000e+00] [5.00000000e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.00000000e-01 5.00000000e-01 2.05432535e-33]] cellpar = Cell([[3.3441683725138773, 2.083575582701745e-17, 4.763647648680051e-38], [-1.6720841862569387, 2.8961347651294784, -2.7004121947298185e-37], [5.241738509792087e-38, 7.511876022075917e-37, 3.5983640921541697]]) forces = [[ 1.51653857e-09 -1.54439745e-09 -3.71458708e-09] [ 5.79218139e-10 2.08555965e-09 -3.71458708e-09] [-2.09575671e-09 -5.41162204e-10 -3.71458708e-09] [-2.09575671e-09 5.41162204e-10 3.71458708e-09] [ 1.51653857e-09 1.54439745e-09 3.71458708e-09] [ 5.79218139e-10 -2.08555965e-09 3.71458708e-09] [ 5.51386957e-09 3.43540238e-26 1.51392467e-29] [-2.75693478e-09 4.77515112e-09 -4.45244347e-46] [-2.75693478e-09 -4.77515112e-09 7.56962335e-30]] stress = [ 1.55679519e-11 1.55679519e-11 1.83842310e-10 1.51393266e-31 1.81417385e-47 -2.19958951e-28] energy per atom = -26.364549868572443 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 10:24:11 -38.910412 21.530037 BFGS: 1 10:24:11 -45.364228 15.865869 BFGS: 2 10:24:11 -48.348424 25.501197 BFGS: 3 10:24:12 -53.079611 17.766241 BFGS: 4 10:24:12 -56.021811 13.408696 BFGS: 5 10:24:12 -58.055878 9.547880 BFGS: 6 10:24:12 -59.460772 5.988365 BFGS: 7 10:24:12 -60.405095 2.814617 BFGS: 8 10:24:13 -61.057032 3.319159 BFGS: 9 10:24:13 -61.546689 4.421280 BFGS: 10 10:24:13 -61.993059 5.301818 BFGS: 11 10:24:13 -62.454947 6.042357 BFGS: 12 10:24:13 -62.941349 6.734655 BFGS: 13 10:24:14 -63.487941 7.388313 BFGS: 14 10:24:14 -64.124584 7.993017 BFGS: 15 10:24:14 -64.878482 8.556891 BFGS: 16 10:24:14 -65.784790 9.099318 BFGS: 17 10:24:15 -66.890454 9.637885 BFGS: 18 10:24:15 -68.263196 10.196499 BFGS: 19 10:24:15 -70.000295 10.786125 BFGS: 20 10:24:16 -72.215565 11.385667 BFGS: 21 10:24:16 -74.927570 11.871019 BFGS: 22 10:24:16 -77.670961 11.880649 BFGS: 23 10:24:16 -79.425477 11.251674 BFGS: 24 10:24:17 -80.645380 10.861887 BFGS: 25 10:24:17 -81.915654 10.702684 BFGS: 26 10:24:17 -83.208832 10.542308 BFGS: 27 10:24:18 -84.464639 13.357158 BFGS: 28 10:24:18 -85.552956 18.241276 BFGS: 29 10:24:18 -87.897353 11.597460 BFGS: 30 10:24:19 -89.652380 11.062036 BFGS: 31 10:24:19 -91.548907 11.654174 BFGS: 32 10:24:19 -93.216951 11.715625 BFGS: 33 10:24:20 -94.996158 11.869924 BFGS: 34 10:24:20 -96.892559 12.093824 BFGS: 35 10:24:20 -98.908127 12.385539 BFGS: 36 10:24:21 -101.038697 12.700669 BFGS: 37 10:24:21 -103.249759 13.019160 BFGS: 38 10:24:21 -105.525854 13.337353 BFGS: 39 10:24:22 -107.855322 13.654232 BFGS: 40 10:24:22 -110.248382 13.980586 BFGS: 41 10:24:23 -112.707099 14.304704 BFGS: 42 10:24:23 -115.230221 14.659113 BFGS: 43 10:24:23 -117.826039 14.988919 BFGS: 44 10:24:24 -120.492119 15.323304 BFGS: 45 10:24:24 -123.223782 15.654574 BFGS: 46 10:24:25 -126.014636 15.989279 BFGS: 47 10:24:25 -128.862003 16.317888 BFGS: 48 10:24:25 -131.762890 16.655937 BFGS: 49 10:24:26 -134.724388 16.978012 BFGS: 50 10:24:26 -137.742919 17.325753 BFGS: 51 10:24:27 -140.806972 17.792285 BFGS: 52 10:24:27 -143.940725 18.609093 BFGS: 53 10:24:28 -147.141667 19.473782 BFGS: 54 10:24:28 -150.419330 20.329984 BFGS: 55 10:24:29 -153.797246 21.252185 BFGS: 56 10:24:29 -157.286298 22.185841 BFGS: 57 10:24:29 -160.929085 23.151055 BFGS: 58 10:24:30 -164.731794 24.124516 BFGS: 59 10:24:30 -168.717797 25.162203 BFGS: 60 10:24:31 -172.867840 26.145941 BFGS: 61 10:24:31 -177.215165 27.162909 BFGS: 62 10:24:32 -181.701551 28.131901 BFGS: 63 10:24:32 -186.305400 29.036002 BFGS: 64 10:24:33 -190.991794 29.825610 BFGS: 65 10:24:33 -195.725930 30.463528 BFGS: 66 10:24:34 -200.461630 30.864325 BFGS: 67 10:24:34 -205.172972 30.922960 BFGS: 68 10:24:35 -209.860278 30.598353 BFGS: 69 10:24:35 -214.493644 29.673372 BFGS: 70 10:24:36 -219.125181 28.006702 BFGS: 71 10:24:37 -223.334702 25.549709 BFGS: 72 10:24:37 -226.855467 22.629134 BFGS: 73 10:24:38 -229.623072 19.239149 BFGS: 74 10:24:38 -231.936327 15.940832 BFGS: 75 10:24:39 -233.449988 11.856321 BFGS: 76 10:24:40 -234.871922 8.428453 BFGS: 77 10:24:40 -235.682561 7.592087 BFGS: 78 10:24:41 -236.214614 6.338524 BFGS: 79 10:24:41 -236.518285 5.685131 BFGS: 80 10:24:42 -236.696490 5.052562 BFGS: 81 10:24:43 -236.872507 3.779018 BFGS: 82 10:24:43 -236.962748 2.993228 BFGS: 83 10:24:44 -237.017657 2.213408 BFGS: 84 10:24:44 -237.096964 2.560633 BFGS: 85 10:24:45 -237.184423 2.608794 BFGS: 86 10:24:46 -237.240054 1.599751 BFGS: 87 10:24:46 -237.275881 0.339572 BFGS: 88 10:24:47 -237.279900 0.187083 BFGS: 89 10:24:48 -237.280335 0.160363 BFGS: 90 10:24:48 -237.280536 0.149347 BFGS: 91 10:24:49 -237.280635 0.136346 BFGS: 92 10:24:49 -237.280854 0.080659 BFGS: 93 10:24:50 -237.280932 0.036087 BFGS: 94 10:24:51 -237.280948 0.005859 BFGS: 95 10:24:51 -237.280949 0.000772 BFGS: 96 10:24:52 -237.280949 0.000072 BFGS: 97 10:24:52 -237.280949 0.000008 BFGS: 98 10:24:53 -237.280949 0.000001 BFGS: 99 10:24:54 -237.280949 0.000000 BFGS: 100 10:24:54 -237.280949 0.000000 BFGS: 101 10:24:55 -237.280949 0.000000 Minimization converged after 101 steps. Maximum force component: 1.3763517209917133e-08 eV/Angstrom Maximum stress component: 1.3521672851508123e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[1.08155953e-01 2.16311906e-01 6.66666667e-01] [7.83688094e-01 8.91844047e-01 3.33333333e-01] [1.08155953e-01 8.91844047e-01 1.83681206e-12] [2.16311906e-01 1.08155953e-01 3.33333333e-01] [8.91844047e-01 7.83688094e-01 6.66666667e-01] [8.91844047e-01 1.08155953e-01 1.00000000e+00] [5.00000000e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.344168372497086, 9.258122169315947e-17, -9.603021947024295e-37], [-1.672084186248543, 2.896134765114944, -5.092490923833869e-37], [-1.0154567409626759e-36, 2.9333443967731455e-36, 3.598364092127491]]) forces = [[-4.09460595e-09 1.35287189e-08 -4.70354076e-09] [-9.66891126e-09 -1.03103922e-08 -4.70354076e-09] [ 1.37635172e-08 -3.21832667e-09 -4.70354076e-09] [ 1.37635172e-08 3.21832667e-09 4.70354076e-09] [-4.09460595e-09 -1.35287189e-08 4.70354076e-09] [-9.66891126e-09 1.03103922e-08 4.70354076e-09] [-5.37888917e-09 -1.48911202e-25 -1.79778554e-29] [ 2.68944459e-09 -4.65825467e-09 8.19095848e-46] [ 2.68944459e-09 4.65825467e-09 1.13544350e-29]] stress = [-1.35216729e-09 -1.35216729e-09 -6.11690933e-10 -4.50774593e-46 -1.02283371e-45 -4.61999939e-26] energy per atom = -26.36454986857244 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP9_154_c_a, while relaxed is A2B_hP9_180_i_c. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A2B_hP9_154_c_a, while relaxed is A2B_hP9_180_i_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.