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 13:49:36 77.471029 386.7252 BFGS: 1 13:49:36 18.395299 184.8101 BFGS: 2 13:49:36 -0.807647 115.9653 BFGS: 3 13:49:36 -12.149160 72.0505 BFGS: 4 13:49:36 -19.222618 41.2266 BFGS: 5 13:49:36 -23.361792 18.9880 BFGS: 6 13:49:36 -24.835350 7.4084 BFGS: 7 13:49:36 -25.216528 2.1039 BFGS: 8 13:49:36 -25.319678 1.2194 BFGS: 9 13:49:36 -25.404604 1.5559 BFGS: 10 13:49:36 -25.492447 2.0300 BFGS: 11 13:49:36 -25.586631 2.5877 BFGS: 12 13:49:36 -25.683485 3.0735 BFGS: 13 13:49:36 -25.786083 3.4837 BFGS: 14 13:49:36 -25.898488 3.8360 BFGS: 15 13:49:36 -26.022040 4.1288 BFGS: 16 13:49:36 -26.159110 4.3663 BFGS: 17 13:49:36 -26.311837 4.5526 BFGS: 18 13:49:36 -26.482125 4.6916 BFGS: 19 13:49:36 -26.671654 4.7868 BFGS: 20 13:49:36 -26.882477 4.8535 BFGS: 21 13:49:36 -27.116886 4.8690 BFGS: 22 13:49:36 -27.374579 4.8496 BFGS: 23 13:49:36 -27.656539 4.7977 BFGS: 24 13:49:36 -27.963611 4.7321 BFGS: 25 13:49:36 -28.296524 4.8462 BFGS: 26 13:49:36 -28.655900 4.9553 BFGS: 27 13:49:36 -29.042278 5.0604 BFGS: 28 13:49:36 -29.456128 5.1622 BFGS: 29 13:49:36 -29.897887 5.2617 BFGS: 30 13:49:36 -30.370869 5.3812 BFGS: 31 13:49:36 -30.873049 5.4797 BFGS: 32 13:49:37 -31.404616 5.5790 BFGS: 33 13:49:37 -31.969029 5.9431 BFGS: 34 13:49:37 -32.563259 6.3604 BFGS: 35 13:49:37 -33.189931 6.8365 BFGS: 36 13:49:37 -33.851527 7.3144 BFGS: 37 13:49:37 -34.547910 7.8246 BFGS: 38 13:49:37 -35.280855 8.3693 BFGS: 39 13:49:37 -36.054493 8.9665 BFGS: 40 13:49:37 -36.877409 9.5918 BFGS: 41 13:49:38 -37.747545 10.2608 BFGS: 42 13:49:38 -38.663917 10.9745 BFGS: 43 13:49:38 -39.630215 11.7506 BFGS: 44 13:49:38 -40.658996 12.6335 BFGS: 45 13:49:38 -41.741511 13.5066 BFGS: 46 13:49:38 -42.893887 14.4824 BFGS: 47 13:49:38 -44.128440 15.5510 BFGS: 48 13:49:39 -45.431340 16.6259 BFGS: 49 13:49:39 -46.812719 17.7726 BFGS: 50 13:49:39 -48.278685 18.9951 BFGS: 51 13:49:39 -49.835463 20.2972 BFGS: 52 13:49:39 -51.489929 21.7341 BFGS: 53 13:49:39 -53.256399 23.3289 BFGS: 54 13:49:39 -55.128263 24.8952 BFGS: 55 13:49:39 -57.119684 26.5514 BFGS: 56 13:49:39 -59.236992 28.4018 BFGS: 57 13:49:39 -61.484704 30.2549 BFGS: 58 13:49:39 -63.868973 32.1619 BFGS: 59 13:49:39 -66.394468 34.1314 BFGS: 60 13:49:39 -69.063388 36.1436 BFGS: 61 13:49:39 -71.876538 38.1709 BFGS: 62 13:49:39 -74.832089 40.1749 BFGS: 63 13:49:39 -77.924401 42.1038 BFGS: 64 13:49:39 -81.144279 43.9744 BFGS: 65 13:49:39 -84.467478 45.5300 BFGS: 66 13:49:39 -87.875937 46.7802 BFGS: 67 13:49:40 -91.322941 47.5121 BFGS: 68 13:49:40 -94.762889 47.5476 BFGS: 69 13:49:40 -98.105626 46.7406 BFGS: 70 13:49:40 -101.320260 44.9562 BFGS: 71 13:49:40 -104.292757 41.6203 BFGS: 72 13:49:40 -106.911829 36.7415 BFGS: 73 13:49:40 -109.060800 29.9140 BFGS: 74 13:49:40 -110.647221 21.5778 BFGS: 75 13:49:40 -111.681998 13.3876 BFGS: 76 13:49:40 -112.366595 18.5269 BFGS: 77 13:49:40 -112.995894 23.1766 BFGS: 78 13:49:40 -113.629360 28.4144 BFGS: 79 13:49:41 -114.270286 34.1720 BFGS: 80 13:49:41 -114.950544 40.4155 BFGS: 81 13:49:41 -115.700757 47.1126 BFGS: 82 13:49:41 -116.540258 54.2067 BFGS: 83 13:49:41 -117.451534 61.7005 BFGS: 84 13:49:41 -118.364544 69.6727 BFGS: 85 13:49:41 -119.737601 76.4282 BFGS: 86 13:49:41 -121.184843 82.5456 BFGS: 87 13:49:41 -122.818296 86.4810 BFGS: 88 13:49:41 -125.191120 89.6945 BFGS: 89 13:49:41 -129.875329 94.0577 BFGS: 90 13:49:41 -131.996216 44.7945 BFGS: 91 13:49:41 -133.172088 41.0479 BFGS: 92 13:49:41 -137.167462 29.6214 BFGS: 93 13:49:41 -139.949981 20.6151 BFGS: 94 13:49:41 -141.756944 12.6957 BFGS: 95 13:49:42 -142.721369 7.0342 BFGS: 96 13:49:42 -142.970988 2.1362 BFGS: 97 13:49:42 -142.977559 0.2962 BFGS: 98 13:49:42 -142.977671 0.0486 BFGS: 99 13:49:42 -142.977680 0.0064 BFGS: 100 13:49:42 -142.977680 0.0011 BFGS: 101 13:49:42 -142.977680 0.0001 BFGS: 102 13:49:42 -142.977680 0.0000 BFGS: 103 13:49:42 -142.977680 0.0000 BFGS: 104 13:49:42 -142.977680 0.0000 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 13:49:43 75.791838 381.6132 BFGS: 1 13:49:43 17.509233 182.2459 BFGS: 2 13:49:43 -1.762034 112.9378 BFGS: 3 13:49:43 -13.071799 68.8559 BFGS: 4 13:49:43 -20.003114 38.1724 BFGS: 5 13:49:43 -23.945482 16.0780 BFGS: 6 13:49:43 -25.108147 6.0691 BFGS: 7 13:49:43 -25.404006 1.5527 BFGS: 8 13:49:43 -25.503412 1.2518 BFGS: 9 13:49:43 -25.593314 1.7092 BFGS: 10 13:49:43 -25.688215 2.1706 BFGS: 11 13:49:43 -25.791182 2.7157 BFGS: 12 13:49:43 -25.909967 3.0719 BFGS: 13 13:49:43 -26.049717 3.2723 BFGS: 14 13:49:43 -26.212034 3.3490 BFGS: 15 13:49:43 -26.395916 3.3299 BFGS: 16 13:49:43 -26.599565 3.2564 BFGS: 17 13:49:43 -26.822473 3.1167 BFGS: 18 13:49:43 -27.061293 3.1387 BFGS: 19 13:49:43 -27.315194 3.1531 BFGS: 20 13:49:43 -27.583682 3.1636 BFGS: 21 13:49:43 -27.866564 3.1732 BFGS: 22 13:49:43 -28.163906 3.1847 BFGS: 23 13:49:43 -28.476000 3.2001 BFGS: 24 13:49:43 -28.803341 3.4069 BFGS: 25 13:49:43 -29.146599 3.6304 BFGS: 26 13:49:43 -29.506608 3.8692 BFGS: 27 13:49:43 -29.884344 4.1245 BFGS: 28 13:49:43 -30.280923 4.3974 BFGS: 29 13:49:43 -30.697587 4.6891 BFGS: 30 13:49:43 -31.135706 5.0011 BFGS: 31 13:49:43 -31.599521 5.4087 BFGS: 32 13:49:43 -32.089126 5.7693 BFGS: 33 13:49:43 -32.608010 6.1563 BFGS: 34 13:49:44 -33.156685 6.6078 BFGS: 35 13:49:44 -33.744368 7.1262 BFGS: 36 13:49:44 -34.366323 7.6092 BFGS: 37 13:49:44 -35.024708 8.1449 BFGS: 38 13:49:44 -35.720933 8.6998 BFGS: 39 13:49:44 -36.460478 9.2961 BFGS: 40 13:49:44 -37.244930 9.9524 BFGS: 41 13:49:44 -38.083119 10.6568 BFGS: 42 13:49:44 -38.978962 11.3994 BFGS: 43 13:49:44 -39.928067 12.1951 BFGS: 44 13:49:44 -40.935194 13.0483 BFGS: 45 13:49:44 -42.005146 13.9635 BFGS: 46 13:49:44 -43.145029 14.9769 BFGS: 47 13:49:44 -44.360206 16.1007 BFGS: 48 13:49:44 -45.651555 17.2350 BFGS: 49 13:49:44 -47.028178 18.4507 BFGS: 50 13:49:44 -48.498905 19.8196 BFGS: 51 13:49:44 -50.062951 21.2132 BFGS: 52 13:49:44 -51.731121 22.7007 BFGS: 53 13:49:44 -53.513444 24.3441 BFGS: 54 13:49:44 -55.413533 26.0282 BFGS: 55 13:49:44 -57.436724 27.8083 BFGS: 56 13:49:44 -59.593417 29.8090 BFGS: 57 13:49:44 -61.883753 31.7749 BFGS: 58 13:49:44 -64.319513 33.8176 BFGS: 59 13:49:44 -66.908640 36.0369 BFGS: 60 13:49:44 -69.645453 38.1944 BFGS: 61 13:49:44 -72.535371 40.3208 BFGS: 62 13:49:44 -75.575578 42.3827 BFGS: 63 13:49:44 -78.764494 44.3067 BFGS: 64 13:49:44 -82.082329 45.9878 BFGS: 65 13:49:44 -85.518197 47.3272 BFGS: 66 13:49:44 -89.071830 48.0839 BFGS: 67 13:49:44 -92.716347 48.1306 BFGS: 68 13:49:44 -96.603463 46.9602 BFGS: 69 13:49:44 -100.995025 43.6804 BFGS: 70 13:49:45 -104.694732 38.7127 BFGS: 71 13:49:45 -107.398382 33.7333 BFGS: 72 13:49:45 -109.481608 29.3362 BFGS: 73 13:49:45 -111.208135 25.3905 BFGS: 74 13:49:45 -112.737340 21.8462 BFGS: 75 13:49:45 -114.179703 18.6100 BFGS: 76 13:49:45 -115.596844 15.3636 BFGS: 77 13:49:45 -117.017065 12.1887 BFGS: 78 13:49:45 -118.434058 13.8222 BFGS: 79 13:49:45 -119.862447 15.8339 BFGS: 80 13:49:45 -121.271393 17.6211 BFGS: 81 13:49:45 -122.621537 18.7883 BFGS: 82 13:49:45 -123.827947 18.8018 BFGS: 83 13:49:45 -124.735838 16.5726 BFGS: 84 13:49:45 -125.034780 23.6264 BFGS: 85 13:49:45 -125.157619 21.9619 BFGS: 86 13:49:45 -125.372399 17.1966 BFGS: 87 13:49:45 -125.991062 8.7936 BFGS: 88 13:49:45 -126.409831 5.7173 BFGS: 89 13:49:45 -126.549625 1.3461 BFGS: 90 13:49:45 -126.554203 0.4466 BFGS: 91 13:49:45 -126.554699 0.0172 BFGS: 92 13:49:46 -126.554700 0.0011 BFGS: 93 13:49:46 -126.554700 0.0000 BFGS: 94 13:49:46 -126.554700 0.0000 BFGS: 95 13:49:46 -126.554700 0.0000 BFGS: 96 13:49:46 -126.554700 0.0000 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