element(s): ['C', 'O'] AFLOW prototype label: AB2_tP6_136_a_f Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.4994', '1.0871005', '0.1845804'] Parameter values for parameter set 1: ['4.3112', '1.1971377', '0.80719967'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.1845804 0.1845804 0. ]] spacegroup = 136 cell = [[4.4994, 0, 0], [0, 4.4994, 0], [0, 0, 4.8913]] ========================================= Step Time Energy fmax BFGS: 0 16:22:47 77.471029 386.725199 BFGS: 1 16:22:47 18.395299 184.810068 BFGS: 2 16:22:47 -0.807647 115.965253 BFGS: 3 16:22:47 -12.149160 72.050527 BFGS: 4 16:22:47 -19.222618 41.226585 BFGS: 5 16:22:47 -23.361792 18.988032 BFGS: 6 16:22:47 -24.835350 7.408450 BFGS: 7 16:22:47 -25.216528 2.103911 BFGS: 8 16:22:47 -25.319678 1.219422 BFGS: 9 16:22:47 -25.404604 1.555893 BFGS: 10 16:22:47 -25.492447 2.029972 BFGS: 11 16:22:47 -25.586631 2.587704 BFGS: 12 16:22:47 -25.683485 3.073453 BFGS: 13 16:22:47 -25.786083 3.483743 BFGS: 14 16:22:47 -25.898488 3.836044 BFGS: 15 16:22:47 -26.022040 4.128807 BFGS: 16 16:22:47 -26.159110 4.366300 BFGS: 17 16:22:47 -26.311837 4.552605 BFGS: 18 16:22:47 -26.482125 4.691578 BFGS: 19 16:22:47 -26.671654 4.786789 BFGS: 20 16:22:47 -26.882477 4.853526 BFGS: 21 16:22:47 -27.116886 4.868995 BFGS: 22 16:22:47 -27.374579 4.849589 BFGS: 23 16:22:47 -27.656539 4.797668 BFGS: 24 16:22:47 -27.963611 4.732065 BFGS: 25 16:22:47 -28.296524 4.846185 BFGS: 26 16:22:47 -28.655900 4.955337 BFGS: 27 16:22:47 -29.042278 5.060388 BFGS: 28 16:22:47 -29.456128 5.162206 BFGS: 29 16:22:47 -29.897887 5.261681 BFGS: 30 16:22:47 -30.370869 5.381163 BFGS: 31 16:22:47 -30.873049 5.479694 BFGS: 32 16:22:47 -31.404616 5.578991 BFGS: 33 16:22:47 -31.969029 5.943140 BFGS: 34 16:22:47 -32.563259 6.360399 BFGS: 35 16:22:47 -33.189931 6.836547 BFGS: 36 16:22:47 -33.851527 7.314382 BFGS: 37 16:22:47 -34.547910 7.824617 BFGS: 38 16:22:47 -35.280855 8.369328 BFGS: 39 16:22:48 -36.054493 8.966488 BFGS: 40 16:22:48 -36.877409 9.591779 BFGS: 41 16:22:48 -37.747545 10.260844 BFGS: 42 16:22:48 -38.663917 10.974518 BFGS: 43 16:22:48 -39.630215 11.750571 BFGS: 44 16:22:48 -40.658996 12.633479 BFGS: 45 16:22:48 -41.741511 13.506612 BFGS: 46 16:22:48 -42.893887 14.482360 BFGS: 47 16:22:48 -44.128440 15.550957 BFGS: 48 16:22:48 -45.431340 16.625933 BFGS: 49 16:22:48 -46.812719 17.772584 BFGS: 50 16:22:48 -48.278685 18.995076 BFGS: 51 16:22:48 -49.835463 20.297218 BFGS: 52 16:22:48 -51.489929 21.734100 BFGS: 53 16:22:48 -53.256399 23.328858 BFGS: 54 16:22:48 -55.128263 24.895194 BFGS: 55 16:22:48 -57.119684 26.551436 BFGS: 56 16:22:48 -59.236992 28.401834 BFGS: 57 16:22:48 -61.484704 30.254870 BFGS: 58 16:22:48 -63.868973 32.161857 BFGS: 59 16:22:48 -66.394468 34.131400 BFGS: 60 16:22:48 -69.063388 36.143628 BFGS: 61 16:22:48 -71.876538 38.170875 BFGS: 62 16:22:48 -74.832089 40.174908 BFGS: 63 16:22:48 -77.924401 42.103770 BFGS: 64 16:22:48 -81.144279 43.974358 BFGS: 65 16:22:48 -84.467478 45.530046 BFGS: 66 16:22:48 -87.875937 46.780209 BFGS: 67 16:22:49 -91.322941 47.512114 BFGS: 68 16:22:49 -94.762889 47.547574 BFGS: 69 16:22:49 -98.105626 46.740641 BFGS: 70 16:22:49 -101.320260 44.956198 BFGS: 71 16:22:49 -104.292757 41.620306 BFGS: 72 16:22:49 -106.911829 36.741468 BFGS: 73 16:22:49 -109.060800 29.913964 BFGS: 74 16:22:49 -110.647221 21.577785 BFGS: 75 16:22:49 -111.681998 13.387632 BFGS: 76 16:22:49 -112.366595 18.526920 BFGS: 77 16:22:49 -112.995894 23.176648 BFGS: 78 16:22:49 -113.629360 28.414429 BFGS: 79 16:22:49 -114.270286 34.172039 BFGS: 80 16:22:49 -114.950544 40.415522 BFGS: 81 16:22:49 -115.700757 47.112561 BFGS: 82 16:22:49 -116.540258 54.206694 BFGS: 83 16:22:50 -117.451534 61.700503 BFGS: 84 16:22:50 -118.364544 69.672701 BFGS: 85 16:22:50 -119.737601 76.428161 BFGS: 86 16:22:50 -121.184843 82.545617 BFGS: 87 16:22:50 -122.818296 86.481007 BFGS: 88 16:22:50 -125.191120 89.694479 BFGS: 89 16:22:50 -129.875329 94.057704 BFGS: 90 16:22:50 -131.996216 44.794543 BFGS: 91 16:22:50 -133.172088 41.047872 BFGS: 92 16:22:50 -137.167462 29.621432 BFGS: 93 16:22:50 -139.949981 20.615073 BFGS: 94 16:22:50 -141.756944 12.695657 BFGS: 95 16:22:50 -142.721369 7.034175 BFGS: 96 16:22:50 -142.970988 2.136227 BFGS: 97 16:22:50 -142.977559 0.296169 BFGS: 98 16:22:50 -142.977671 0.048553 BFGS: 99 16:22:50 -142.977680 0.006379 BFGS: 100 16:22:50 -142.977680 0.001101 BFGS: 101 16:22:51 -142.977680 0.000089 BFGS: 102 16:22:51 -142.977680 0.000001 BFGS: 103 16:22:51 -142.977680 0.000000 BFGS: 104 16:22:51 -142.977680 0.000000 Minimization converged after 104 steps. Maximum force component: 2.1779470064996038e-10 eV/Angstrom Maximum stress component: 5.198427122432214e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.66282463e-01 2.66282463e-01 1.59151707e-32] [7.33717537e-01 7.33717537e-01 0.00000000e+00] [2.33717537e-01 7.66282463e-01 5.00000000e-01] [7.66282463e-01 2.33717537e-01 5.00000000e-01]] cellpar = Cell([[3.5891530234756472, -4.302326423137204e-33, -7.015094068489202e-32], [-4.473839205439639e-33, 3.5891530234756437, -3.9013067272438115e-18], [9.773039802037163e-32, -7.08545762187072e-17, 1.4158428300081283]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17794701e-10 2.17794701e-10 -2.37015839e-28] [-2.17794701e-10 -2.17794701e-10 2.36736613e-28] [-2.17794701e-10 2.17794701e-10 -2.36736613e-28] [ 2.17794701e-10 -2.17794701e-10 2.37085645e-28]] stress = [-5.19842712e-11 -5.19842712e-11 -5.37876414e-12 -2.91514562e-26 -1.94045433e-32 3.95180330e-49] energy per atom = -23.829613377626192 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.80719967 0.80719967 0. ]] spacegroup = 136 cell = [[4.3112, 0, 0], [0, 4.3112, 0], [0, 0, 5.1611]] ========================================= Step Time Energy fmax BFGS: 0 16:22:52 75.791838 381.613199 BFGS: 1 16:22:52 17.509233 182.245853 BFGS: 2 16:22:52 -1.762034 112.937838 BFGS: 3 16:22:52 -13.071799 68.855922 BFGS: 4 16:22:52 -20.003114 38.172363 BFGS: 5 16:22:52 -23.945482 16.078014 BFGS: 6 16:22:52 -25.108147 6.069148 BFGS: 7 16:22:52 -25.404006 1.552717 BFGS: 8 16:22:52 -25.503412 1.251839 BFGS: 9 16:22:52 -25.593314 1.709229 BFGS: 10 16:22:52 -25.688215 2.170570 BFGS: 11 16:22:52 -25.791182 2.715745 BFGS: 12 16:22:52 -25.909967 3.071942 BFGS: 13 16:22:52 -26.049717 3.272272 BFGS: 14 16:22:52 -26.212034 3.348985 BFGS: 15 16:22:52 -26.395916 3.329870 BFGS: 16 16:22:52 -26.599565 3.256432 BFGS: 17 16:22:52 -26.822473 3.116745 BFGS: 18 16:22:52 -27.061293 3.138653 BFGS: 19 16:22:52 -27.315194 3.153052 BFGS: 20 16:22:52 -27.583682 3.163569 BFGS: 21 16:22:52 -27.866564 3.173246 BFGS: 22 16:22:52 -28.163906 3.184679 BFGS: 23 16:22:52 -28.476000 3.200097 BFGS: 24 16:22:52 -28.803341 3.406886 BFGS: 25 16:22:53 -29.146599 3.630367 BFGS: 26 16:22:53 -29.506608 3.869230 BFGS: 27 16:22:53 -29.884344 4.124530 BFGS: 28 16:22:53 -30.280923 4.397412 BFGS: 29 16:22:53 -30.697587 4.689130 BFGS: 30 16:22:53 -31.135706 5.001050 BFGS: 31 16:22:53 -31.599521 5.408746 BFGS: 32 16:22:53 -32.089126 5.769293 BFGS: 33 16:22:53 -32.608010 6.156315 BFGS: 34 16:22:53 -33.156685 6.607812 BFGS: 35 16:22:53 -33.744368 7.126219 BFGS: 36 16:22:53 -34.366323 7.609152 BFGS: 37 16:22:53 -35.024708 8.144881 BFGS: 38 16:22:53 -35.720933 8.699811 BFGS: 39 16:22:53 -36.460478 9.296058 BFGS: 40 16:22:53 -37.244930 9.952400 BFGS: 41 16:22:53 -38.083119 10.656825 BFGS: 42 16:22:53 -38.978962 11.399372 BFGS: 43 16:22:53 -39.928067 12.195065 BFGS: 44 16:22:53 -40.935194 13.048282 BFGS: 45 16:22:54 -42.005146 13.963469 BFGS: 46 16:22:54 -43.145029 14.976871 BFGS: 47 16:22:54 -44.360206 16.100744 BFGS: 48 16:22:54 -45.651555 17.234955 BFGS: 49 16:22:54 -47.028178 18.450710 BFGS: 50 16:22:54 -48.498905 19.819631 BFGS: 51 16:22:55 -50.062951 21.213202 BFGS: 52 16:22:55 -51.731121 22.700660 BFGS: 53 16:22:55 -53.513444 24.344100 BFGS: 54 16:22:55 -55.413533 26.028219 BFGS: 55 16:22:55 -57.436724 27.808328 BFGS: 56 16:22:55 -59.593417 29.808952 BFGS: 57 16:22:55 -61.883753 31.774927 BFGS: 58 16:22:56 -64.319513 33.817619 BFGS: 59 16:22:56 -66.908640 36.036888 BFGS: 60 16:22:56 -69.645453 38.194444 BFGS: 61 16:22:56 -72.535371 40.320840 BFGS: 62 16:22:56 -75.575578 42.382707 BFGS: 63 16:22:56 -78.764494 44.306703 BFGS: 64 16:22:57 -82.082329 45.987796 BFGS: 65 16:22:57 -85.518197 47.327152 BFGS: 66 16:22:57 -89.071830 48.083883 BFGS: 67 16:22:57 -92.716347 48.130592 BFGS: 68 16:22:57 -96.603463 46.960247 BFGS: 69 16:22:57 -100.995025 43.680400 BFGS: 70 16:22:57 -104.694732 38.712655 BFGS: 71 16:22:57 -107.398382 33.733323 BFGS: 72 16:22:57 -109.481608 29.336215 BFGS: 73 16:22:58 -111.208135 25.390548 BFGS: 74 16:22:58 -112.737340 21.846200 BFGS: 75 16:22:58 -114.179703 18.609985 BFGS: 76 16:22:58 -115.596844 15.363570 BFGS: 77 16:22:58 -117.017065 12.188697 BFGS: 78 16:22:58 -118.434058 13.822195 BFGS: 79 16:22:58 -119.862447 15.833933 BFGS: 80 16:22:59 -121.271393 17.621086 BFGS: 81 16:22:59 -122.621537 18.788280 BFGS: 82 16:22:59 -123.827947 18.801840 BFGS: 83 16:22:59 -124.735838 16.572608 BFGS: 84 16:22:59 -125.034780 23.626408 BFGS: 85 16:22:59 -125.157619 21.961868 BFGS: 86 16:22:59 -125.372399 17.196647 BFGS: 87 16:23:00 -125.991062 8.793567 BFGS: 88 16:23:00 -126.409831 5.717321 BFGS: 89 16:23:00 -126.549625 1.346080 BFGS: 90 16:23:00 -126.554203 0.446575 BFGS: 91 16:23:00 -126.554699 0.017236 BFGS: 92 16:23:00 -126.554700 0.001077 BFGS: 93 16:23:00 -126.554700 0.000026 BFGS: 94 16:23:01 -126.554700 0.000001 BFGS: 95 16:23:01 -126.554700 0.000000 BFGS: 96 16:23:01 -126.554700 0.000000 Minimization converged after 96 steps. Maximum force component: 6.172589859761778e-10 eV/Angstrom Maximum stress component: 7.976694477077101e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.60705235e-01 6.60705235e-01 0.00000000e+00] [3.39294765e-01 3.39294765e-01 5.03048476e-33] [8.39294765e-01 1.60705235e-01 5.00000000e-01] [1.60705235e-01 8.39294765e-01 5.00000000e-01]] cellpar = Cell([[2.79130732801071, -3.7697744511534842e-34, 1.5772352001591796e-31], [2.870505788655269e-33, 2.7913073280106993, -1.87284401817662e-16], [1.2676727578666898e-32, -1.439960784729902e-16, 2.4502512626957307]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.17258986e-10 -6.17258986e-10 4.14076220e-26] [ 6.17258986e-10 6.17258986e-10 -4.14153536e-26] [ 6.17258986e-10 -6.17258986e-10 4.14153536e-26] [-6.17258986e-10 6.17258986e-10 -4.14076220e-26]] stress = [4.89982998e-12 4.89982998e-12 7.97669448e-11 1.12468991e-26 2.30681173e-31 3.18692585e-47] energy per atom = -21.092449949171485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1