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 15:54:08 77.471029 386.725199 BFGS: 1 15:54:08 18.395299 184.810068 BFGS: 2 15:54:08 -0.807647 115.965253 BFGS: 3 15:54:08 -12.149160 72.050527 BFGS: 4 15:54:08 -19.222618 41.226585 BFGS: 5 15:54:08 -23.361792 18.988032 BFGS: 6 15:54:08 -24.835350 7.408450 BFGS: 7 15:54:08 -25.216528 2.103911 BFGS: 8 15:54:08 -25.319678 1.219422 BFGS: 9 15:54:08 -25.404604 1.555893 BFGS: 10 15:54:08 -25.492447 2.029972 BFGS: 11 15:54:08 -25.586631 2.587704 BFGS: 12 15:54:08 -25.683485 3.073453 BFGS: 13 15:54:08 -25.786083 3.483743 BFGS: 14 15:54:08 -25.898488 3.836044 BFGS: 15 15:54:08 -26.022040 4.128807 BFGS: 16 15:54:08 -26.159110 4.366300 BFGS: 17 15:54:08 -26.311837 4.552605 BFGS: 18 15:54:08 -26.482125 4.691578 BFGS: 19 15:54:08 -26.671654 4.786789 BFGS: 20 15:54:08 -26.882477 4.853526 BFGS: 21 15:54:08 -27.116886 4.868995 BFGS: 22 15:54:08 -27.374579 4.849589 BFGS: 23 15:54:08 -27.656539 4.797668 BFGS: 24 15:54:08 -27.963611 4.732065 BFGS: 25 15:54:08 -28.296524 4.846185 BFGS: 26 15:54:08 -28.655900 4.955337 BFGS: 27 15:54:08 -29.042278 5.060388 BFGS: 28 15:54:08 -29.456128 5.162206 BFGS: 29 15:54:08 -29.897887 5.261681 BFGS: 30 15:54:08 -30.370869 5.381163 BFGS: 31 15:54:08 -30.873049 5.479694 BFGS: 32 15:54:08 -31.404616 5.578991 BFGS: 33 15:54:08 -31.969029 5.943140 BFGS: 34 15:54:08 -32.563259 6.360399 BFGS: 35 15:54:08 -33.189931 6.836547 BFGS: 36 15:54:09 -33.851527 7.314382 BFGS: 37 15:54:09 -34.547910 7.824617 BFGS: 38 15:54:09 -35.280855 8.369328 BFGS: 39 15:54:09 -36.054493 8.966488 BFGS: 40 15:54:09 -36.877409 9.591779 BFGS: 41 15:54:09 -37.747545 10.260844 BFGS: 42 15:54:10 -38.663917 10.974518 BFGS: 43 15:54:10 -39.630215 11.750571 BFGS: 44 15:54:10 -40.658996 12.633479 BFGS: 45 15:54:10 -41.741511 13.506612 BFGS: 46 15:54:10 -42.893887 14.482360 BFGS: 47 15:54:10 -44.128440 15.550957 BFGS: 48 15:54:10 -45.431340 16.625933 BFGS: 49 15:54:10 -46.812719 17.772584 BFGS: 50 15:54:10 -48.278685 18.995076 BFGS: 51 15:54:10 -49.835463 20.297218 BFGS: 52 15:54:10 -51.489929 21.734100 BFGS: 53 15:54:10 -53.256399 23.328858 BFGS: 54 15:54:10 -55.128263 24.895194 BFGS: 55 15:54:10 -57.119684 26.551436 BFGS: 56 15:54:10 -59.236992 28.401834 BFGS: 57 15:54:10 -61.484704 30.254870 BFGS: 58 15:54:10 -63.868973 32.161857 BFGS: 59 15:54:11 -66.394468 34.131400 BFGS: 60 15:54:11 -69.063388 36.143628 BFGS: 61 15:54:11 -71.876538 38.170875 BFGS: 62 15:54:11 -74.832089 40.174908 BFGS: 63 15:54:11 -77.924401 42.103770 BFGS: 64 15:54:11 -81.144279 43.974358 BFGS: 65 15:54:11 -84.467478 45.530046 BFGS: 66 15:54:11 -87.875937 46.780209 BFGS: 67 15:54:11 -91.322941 47.512114 BFGS: 68 15:54:11 -94.762889 47.547574 BFGS: 69 15:54:11 -98.105626 46.740641 BFGS: 70 15:54:11 -101.320260 44.956198 BFGS: 71 15:54:11 -104.292757 41.620306 BFGS: 72 15:54:12 -106.911829 36.741468 BFGS: 73 15:54:12 -109.060800 29.913964 BFGS: 74 15:54:12 -110.647221 21.577785 BFGS: 75 15:54:12 -111.681998 13.387632 BFGS: 76 15:54:12 -112.366595 18.526920 BFGS: 77 15:54:12 -112.995894 23.176648 BFGS: 78 15:54:12 -113.629360 28.414429 BFGS: 79 15:54:12 -114.270286 34.172039 BFGS: 80 15:54:12 -114.950544 40.415522 BFGS: 81 15:54:12 -115.700757 47.112561 BFGS: 82 15:54:12 -116.540258 54.206694 BFGS: 83 15:54:12 -117.451534 61.700503 BFGS: 84 15:54:12 -118.364544 69.672701 BFGS: 85 15:54:12 -119.737601 76.428161 BFGS: 86 15:54:12 -121.184843 82.545617 BFGS: 87 15:54:13 -122.818296 86.481007 BFGS: 88 15:54:13 -125.191120 89.694479 BFGS: 89 15:54:13 -129.875329 94.057704 BFGS: 90 15:54:13 -131.996216 44.794543 BFGS: 91 15:54:13 -133.172088 41.047872 BFGS: 92 15:54:13 -137.167462 29.621432 BFGS: 93 15:54:13 -139.949981 20.615073 BFGS: 94 15:54:13 -141.756944 12.695657 BFGS: 95 15:54:13 -142.721369 7.034175 BFGS: 96 15:54:13 -142.970988 2.136227 BFGS: 97 15:54:13 -142.977559 0.296169 BFGS: 98 15:54:13 -142.977671 0.048553 BFGS: 99 15:54:13 -142.977680 0.006379 BFGS: 100 15:54:13 -142.977680 0.001101 BFGS: 101 15:54:13 -142.977680 0.000089 BFGS: 102 15:54:13 -142.977680 0.000001 BFGS: 103 15:54:14 -142.977680 0.000000 BFGS: 104 15:54:14 -142.977680 0.000000 Minimization converged after 104 steps. Maximum force component: 2.174971728868999e-10 eV/Angstrom Maximum stress component: 5.205818078562142e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.26628246 0.26628246 0. ] [0.73371754 0.73371754 0. ] [0.23371754 0.76628246 0.5 ] [0.76628246 0.23371754 0.5 ]] cellpar = Cell([[3.589153023475645, -9.46325401367428e-33, -1.2285309114904214e-31], [-3.7908797374337023e-35, 3.5891530234756424, 1.6154983033105104e-16], [4.3502834033624676e-32, 1.0952743662184069e-16, 1.4158428300081283]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.17497173e-10 2.17497173e-10 9.78967214e-27] [-2.17497173e-10 -2.17497173e-10 -9.78967214e-27] [-2.17497173e-10 2.17497173e-10 9.78995137e-27] [ 2.17497173e-10 -2.17497173e-10 -9.78995137e-27]] stress = [-5.20581808e-11 -5.20581808e-11 -5.44547745e-12 -2.38889822e-26 -1.16427260e-31 -7.82698764e-48] energy per atom = -23.82961337762617 =============================================== ==== 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 15:54:15 75.791838 381.613199 BFGS: 1 15:54:15 17.509233 182.245853 BFGS: 2 15:54:15 -1.762034 112.937838 BFGS: 3 15:54:15 -13.071799 68.855922 BFGS: 4 15:54:15 -20.003114 38.172363 BFGS: 5 15:54:15 -23.945482 16.078014 BFGS: 6 15:54:15 -25.108147 6.069148 BFGS: 7 15:54:15 -25.404006 1.552717 BFGS: 8 15:54:15 -25.503412 1.251839 BFGS: 9 15:54:15 -25.593314 1.709229 BFGS: 10 15:54:15 -25.688215 2.170570 BFGS: 11 15:54:15 -25.791182 2.715745 BFGS: 12 15:54:15 -25.909967 3.071942 BFGS: 13 15:54:15 -26.049717 3.272272 BFGS: 14 15:54:15 -26.212034 3.348985 BFGS: 15 15:54:15 -26.395916 3.329870 BFGS: 16 15:54:15 -26.599565 3.256432 BFGS: 17 15:54:15 -26.822473 3.116745 BFGS: 18 15:54:15 -27.061293 3.138653 BFGS: 19 15:54:15 -27.315194 3.153052 BFGS: 20 15:54:15 -27.583682 3.163569 BFGS: 21 15:54:15 -27.866564 3.173246 BFGS: 22 15:54:15 -28.163906 3.184679 BFGS: 23 15:54:15 -28.476000 3.200097 BFGS: 24 15:54:15 -28.803341 3.406886 BFGS: 25 15:54:15 -29.146599 3.630367 BFGS: 26 15:54:15 -29.506608 3.869230 BFGS: 27 15:54:15 -29.884344 4.124530 BFGS: 28 15:54:15 -30.280923 4.397412 BFGS: 29 15:54:15 -30.697587 4.689130 BFGS: 30 15:54:15 -31.135706 5.001050 BFGS: 31 15:54:15 -31.599521 5.408746 BFGS: 32 15:54:16 -32.089126 5.769293 BFGS: 33 15:54:16 -32.608010 6.156315 BFGS: 34 15:54:16 -33.156685 6.607812 BFGS: 35 15:54:16 -33.744368 7.126219 BFGS: 36 15:54:16 -34.366323 7.609152 BFGS: 37 15:54:16 -35.024708 8.144881 BFGS: 38 15:54:16 -35.720933 8.699811 BFGS: 39 15:54:16 -36.460478 9.296058 BFGS: 40 15:54:16 -37.244930 9.952400 BFGS: 41 15:54:16 -38.083119 10.656825 BFGS: 42 15:54:16 -38.978962 11.399372 BFGS: 43 15:54:16 -39.928067 12.195065 BFGS: 44 15:54:16 -40.935194 13.048282 BFGS: 45 15:54:16 -42.005146 13.963469 BFGS: 46 15:54:17 -43.145029 14.976871 BFGS: 47 15:54:17 -44.360206 16.100744 BFGS: 48 15:54:17 -45.651555 17.234955 BFGS: 49 15:54:17 -47.028178 18.450710 BFGS: 50 15:54:17 -48.498905 19.819631 BFGS: 51 15:54:17 -50.062951 21.213202 BFGS: 52 15:54:17 -51.731121 22.700660 BFGS: 53 15:54:17 -53.513444 24.344100 BFGS: 54 15:54:17 -55.413533 26.028219 BFGS: 55 15:54:17 -57.436724 27.808328 BFGS: 56 15:54:17 -59.593417 29.808952 BFGS: 57 15:54:18 -61.883753 31.774927 BFGS: 58 15:54:18 -64.319513 33.817619 BFGS: 59 15:54:18 -66.908640 36.036888 BFGS: 60 15:54:18 -69.645453 38.194444 BFGS: 61 15:54:18 -72.535371 40.320840 BFGS: 62 15:54:18 -75.575578 42.382707 BFGS: 63 15:54:18 -78.764494 44.306703 BFGS: 64 15:54:18 -82.082329 45.987796 BFGS: 65 15:54:18 -85.518197 47.327152 BFGS: 66 15:54:18 -89.071830 48.083883 BFGS: 67 15:54:18 -92.716347 48.130592 BFGS: 68 15:54:18 -96.603463 46.960247 BFGS: 69 15:54:18 -100.995025 43.680400 BFGS: 70 15:54:18 -104.694732 38.712655 BFGS: 71 15:54:19 -107.398382 33.733323 BFGS: 72 15:54:19 -109.481608 29.336215 BFGS: 73 15:54:19 -111.208135 25.390548 BFGS: 74 15:54:19 -112.737340 21.846200 BFGS: 75 15:54:19 -114.179703 18.609985 BFGS: 76 15:54:19 -115.596844 15.363570 BFGS: 77 15:54:19 -117.017065 12.188697 BFGS: 78 15:54:19 -118.434058 13.822195 BFGS: 79 15:54:19 -119.862447 15.833933 BFGS: 80 15:54:19 -121.271393 17.621086 BFGS: 81 15:54:19 -122.621537 18.788280 BFGS: 82 15:54:19 -123.827947 18.801840 BFGS: 83 15:54:19 -124.735838 16.572608 BFGS: 84 15:54:19 -125.034780 23.626408 BFGS: 85 15:54:19 -125.157619 21.961868 BFGS: 86 15:54:19 -125.372399 17.196647 BFGS: 87 15:54:20 -125.991062 8.793567 BFGS: 88 15:54:20 -126.409831 5.717321 BFGS: 89 15:54:20 -126.549625 1.346080 BFGS: 90 15:54:20 -126.554203 0.446575 BFGS: 91 15:54:20 -126.554699 0.017236 BFGS: 92 15:54:20 -126.554700 0.001077 BFGS: 93 15:54:20 -126.554700 0.000026 BFGS: 94 15:54:20 -126.554700 0.000001 BFGS: 95 15:54:20 -126.554700 0.000000 BFGS: 96 15:54:20 -126.554700 0.000000 Minimization converged after 96 steps. Maximum force component: 6.171494635725531e-10 eV/Angstrom Maximum stress component: 7.97292649321516e-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 1.88643179e-32] [3.39294765e-01 3.39294765e-01 0.00000000e+00] [8.39294765e-01 1.60705235e-01 5.00000000e-01] [1.60705235e-01 8.39294765e-01 5.00000000e-01]] cellpar = Cell([[2.791307328010711, -3.2831635048694803e-34, -8.176780767034949e-32], [4.2929527198696096e-35, 2.791307328010698, 2.9406376213814573e-17], [2.181501638600571e-33, 7.783775164091778e-18, 2.4502512626957302]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.17149464e-10 -6.17149464e-10 -6.50165932e-27] [ 6.17149464e-10 6.17149464e-10 6.50069287e-27] [ 6.17149464e-10 -6.17149464e-10 -6.50310900e-27] [-6.17149464e-10 6.17149464e-10 6.50165932e-27]] stress = [ 4.88698362e-12 4.88698362e-12 7.97292649e-11 -1.44454854e-26 2.88351467e-32 -5.30131198e-48] energy per atom = -21.092449949171474 =============================================== 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