element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 09:38:44 -8.215259 37.914837 BFGS: 1 09:38:44 -10.730644 4.012507 BFGS: 2 09:38:44 -10.809449 2.254775 BFGS: 3 09:38:44 -10.855355 1.121746 BFGS: 4 09:38:44 -10.865915 0.700213 BFGS: 5 09:38:44 -10.933798 0.872240 BFGS: 6 09:38:44 -11.001316 1.408653 BFGS: 7 09:38:45 -11.082843 1.541576 BFGS: 8 09:38:45 -11.176520 1.527632 BFGS: 9 09:38:45 -11.280686 1.463823 BFGS: 10 09:38:45 -11.396970 1.398813 BFGS: 11 09:38:45 -11.525365 1.331873 BFGS: 12 09:38:45 -11.666900 1.285047 BFGS: 13 09:38:45 -11.823437 1.260001 BFGS: 14 09:38:45 -11.997092 1.257520 BFGS: 15 09:38:46 -12.190281 1.321755 BFGS: 16 09:38:46 -12.406636 1.472327 BFGS: 17 09:38:46 -12.649113 1.643101 BFGS: 18 09:38:46 -12.920915 1.837661 BFGS: 19 09:38:46 -13.226169 2.059800 BFGS: 20 09:38:46 -13.571486 2.362289 BFGS: 21 09:38:46 -13.961108 2.660550 BFGS: 22 09:38:46 -14.401889 2.998471 BFGS: 23 09:38:46 -14.904103 3.427154 BFGS: 24 09:38:47 -15.472709 3.878179 BFGS: 25 09:38:47 -16.118348 4.398824 BFGS: 26 09:38:47 -16.855875 5.071765 BFGS: 27 09:38:47 -17.688311 5.776812 BFGS: 28 09:38:47 -18.640913 6.684060 BFGS: 29 09:38:47 -19.721317 7.635226 BFGS: 30 09:38:47 -20.953161 8.805036 BFGS: 31 09:38:47 -22.357883 10.089177 BFGS: 32 09:38:47 -23.955153 11.599526 BFGS: 33 09:38:47 -25.777296 13.328210 BFGS: 34 09:38:48 -27.851364 15.366142 BFGS: 35 09:38:48 -30.197203 17.636537 BFGS: 36 09:38:48 -32.850878 20.215304 BFGS: 37 09:38:48 -35.826757 23.009248 BFGS: 38 09:38:48 -39.143678 26.084431 BFGS: 39 09:38:48 -42.802432 29.190005 BFGS: 40 09:38:48 -46.793455 32.228936 BFGS: 41 09:38:49 -51.094566 34.905922 BFGS: 42 09:38:49 -55.634136 36.803444 BFGS: 43 09:38:50 -60.170751 37.039344 BFGS: 44 09:38:50 -64.589485 41.131258 BFGS: 45 09:38:50 -68.497596 45.523534 BFGS: 46 09:38:51 -71.917486 49.721829 BFGS: 47 09:38:52 -75.034212 53.765827 BFGS: 48 09:38:52 -77.889858 57.116529 BFGS: 49 09:38:53 -80.512930 60.403016 BFGS: 50 09:38:53 -82.977860 63.852304 BFGS: 51 09:38:53 -85.383644 67.004190 BFGS: 52 09:38:54 -87.743841 69.993620 BFGS: 53 09:38:54 -90.052776 72.645319 BFGS: 54 09:38:55 -92.301772 79.879072 BFGS: 55 09:38:56 -94.486373 94.714896 BFGS: 56 09:38:56 -96.610861 111.941962 BFGS: 57 09:38:57 -98.671246 132.225810 BFGS: 58 09:38:58 -100.846554 156.564390 BFGS: 59 09:38:58 -102.681062 175.766580 BFGS: 60 09:38:58 -104.421650 195.668306 BFGS: 61 09:38:59 -106.834400 211.935111 BFGS: 62 09:38:59 -108.978802 211.986048 BFGS: 63 09:39:00 -110.794431 205.452254 BFGS: 64 09:39:01 -112.574052 197.626684 BFGS: 65 09:39:01 -114.369519 188.600689 BFGS: 66 09:39:02 -116.146635 178.783243 BFGS: 67 09:39:03 -117.934089 168.135101 BFGS: 68 09:39:04 -119.714741 156.855925 BFGS: 69 09:39:04 -121.403114 150.633209 BFGS: 70 09:39:05 -123.613625 158.806299 BFGS: 71 09:39:05 -125.977517 161.113193 BFGS: 72 09:39:06 -128.387254 161.362663 BFGS: 73 09:39:07 -130.781188 161.398518 BFGS: 74 09:39:07 -133.127846 159.956158 BFGS: 75 09:39:08 -135.352529 157.610482 BFGS: 76 09:39:08 -137.435783 154.268834 BFGS: 77 09:39:09 -139.365186 149.910771 BFGS: 78 09:39:09 -141.133314 144.638121 BFGS: 79 09:39:10 -142.744950 138.225380 BFGS: 80 09:39:10 -144.193464 130.996751 BFGS: 81 09:39:11 -145.487026 122.764617 BFGS: 82 09:39:12 -146.622517 114.013427 BFGS: 83 09:39:13 -147.611404 104.250598 BFGS: 84 09:39:13 -148.451807 94.355309 BFGS: 85 09:39:14 -149.162997 84.122340 BFGS: 86 09:39:14 -149.784939 74.315068 BFGS: 87 09:39:15 -150.551054 67.363437 BFGS: 88 09:39:15 -150.990351 60.836211 BFGS: 89 09:39:16 -151.764534 67.690833 BFGS: 90 09:39:17 -152.891633 70.644176 BFGS: 91 09:39:17 -154.347284 77.180567 BFGS: 92 09:39:17 -155.921665 80.283893 BFGS: 93 09:39:18 -157.378461 80.556615 BFGS: 94 09:39:18 -158.710449 75.801410 BFGS: 95 09:39:19 -159.799329 67.267959 BFGS: 96 09:39:19 -160.641026 54.390574 BFGS: 97 09:39:20 -161.318603 38.509314 BFGS: 98 09:39:21 -161.965072 23.713388 BFGS: 99 09:39:21 -162.609238 28.379108 BFGS: 100 09:39:22 -163.223786 31.802608 BFGS: 101 09:39:23 -163.794649 24.603157 BFGS: 102 09:39:24 -164.172815 13.612161 BFGS: 103 09:39:24 -164.307065 11.665611 BFGS: 104 09:39:25 -164.624255 14.196225 BFGS: 105 09:39:25 -164.802394 19.301338 BFGS: 106 09:39:26 -165.036657 24.889516 BFGS: 107 09:39:26 -165.163294 26.069477 BFGS: 108 09:39:27 -165.199766 30.165587 BFGS: 109 09:39:28 -165.238538 33.799529 BFGS: 110 09:39:28 -165.314129 37.940454 BFGS: 111 09:39:29 -165.465328 41.805281 BFGS: 112 09:39:29 -165.654351 39.426144 BFGS: 113 09:39:30 -165.904607 29.569798 BFGS: 114 09:39:31 -166.035765 36.633004 BFGS: 115 09:39:32 -166.061297 36.166266 BFGS: 116 09:39:33 -166.689254 26.207855 BFGS: 117 09:39:33 -167.783804 33.103353 BFGS: 118 09:39:34 -169.144281 42.093616 BFGS: 119 09:39:35 -170.108305 22.513247 BFGS: 120 09:39:35 -170.464152 11.772199 BFGS: 121 09:39:36 -170.693051 3.391818 BFGS: 122 09:39:36 -170.704933 3.201251 BFGS: 123 09:39:37 -170.709220 0.527157 BFGS: 124 09:39:38 -170.709503 0.176972 BFGS: 125 09:39:38 -170.709526 0.036249 BFGS: 126 09:39:39 -170.709527 0.003342 BFGS: 127 09:39:40 -170.709527 0.000173 BFGS: 128 09:39:40 -170.709527 0.000010 BFGS: 129 09:39:41 -170.709527 0.000000 BFGS: 130 09:39:42 -170.709527 0.000000 BFGS: 131 09:39:42 -170.709527 0.000000 Minimization converged after 131 steps. Maximum force component: 5.191775961238281e-09 eV/Angstrom Maximum stress component: 5.652444408513598e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 2.05817145e-31 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[1.7927719825842916, 1.8799489218673485e-17, -0.28542728072811424], [-3.166905409528826e-17, 1.815351237121539, -2.4915197659714317e-18], [0.285427280730651, -1.320220699322986e-18, 1.7927719825826165]]) forces = [[-4.09865537e-10 -1.63271102e-26 5.19177596e-09] [ 4.09865537e-10 1.63271102e-26 -5.19177596e-09] [-4.09865537e-10 -1.63271102e-26 5.19177596e-09] [ 4.09865537e-10 1.63271102e-26 -5.19177596e-09]] stress = [-2.97131047e-10 -4.75266851e-10 -5.65244441e-10 2.61553041e-26 2.54504786e-10 1.64207162e-26] energy per atom = -42.67738164755749 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 09:39:45 -10.311881 38.549373 BFGS: 1 09:39:45 -12.952004 3.480360 BFGS: 2 09:39:46 -13.131749 2.662989 BFGS: 3 09:39:46 -13.417889 2.060865 BFGS: 4 09:39:46 -13.678328 2.912986 BFGS: 5 09:39:46 -13.936159 4.954454 BFGS: 6 09:39:46 -14.195360 7.021708 BFGS: 7 09:39:47 -14.458678 9.213874 BFGS: 8 09:39:47 -14.735420 11.373218 BFGS: 9 09:39:47 -15.201093 9.821644 BFGS: 10 09:39:48 -15.722049 7.887594 BFGS: 11 09:39:48 -16.187248 4.133892 BFGS: 12 09:39:48 -16.799944 4.839609 BFGS: 13 09:39:49 -17.468694 5.671384 BFGS: 14 09:39:49 -18.199743 6.653233 BFGS: 15 09:39:49 -19.009682 7.824072 BFGS: 16 09:39:49 -19.914752 9.120390 BFGS: 17 09:39:50 -20.934107 10.535182 BFGS: 18 09:39:50 -22.081463 11.979270 BFGS: 19 09:39:50 -23.352184 13.247271 BFGS: 20 09:39:50 -24.699881 13.921267 BFGS: 21 09:39:51 -25.993542 13.270512 BFGS: 22 09:39:51 -27.072813 10.895252 BFGS: 23 09:39:52 -28.008087 7.744782 BFGS: 24 09:39:52 -28.850174 6.482814 BFGS: 25 09:39:52 -29.623946 7.260087 BFGS: 26 09:39:52 -30.398035 8.230530 BFGS: 27 09:39:53 -31.155197 9.460589 BFGS: 28 09:39:53 -31.782975 12.294579 BFGS: 29 09:39:53 -32.360311 15.073108 BFGS: 30 09:39:54 -32.984651 19.217629 BFGS: 31 09:39:54 -33.583102 24.495680 BFGS: 32 09:39:55 -34.408815 25.866876 BFGS: 33 09:39:55 -35.720367 24.749623 BFGS: 34 09:39:56 -36.871432 21.168103 BFGS: 35 09:39:56 -39.056448 17.740949 BFGS: 36 09:39:57 -41.397159 19.788673 BFGS: 37 09:39:57 -43.881035 22.223620 BFGS: 38 09:39:58 -46.535611 24.946269 BFGS: 39 09:39:59 -49.397528 27.648117 BFGS: 40 09:39:59 -52.344609 30.067083 BFGS: 41 09:40:00 -55.278620 31.726151 BFGS: 42 09:40:01 -58.002193 32.506442 BFGS: 43 09:40:01 -61.150034 30.922374 BFGS: 44 09:40:02 -64.135636 24.380262 BFGS: 45 09:40:02 -66.408964 19.294212 BFGS: 46 09:40:03 -67.389927 15.950951 BFGS: 47 09:40:03 -68.134993 11.964931 BFGS: 48 09:40:03 -68.849129 14.202817 BFGS: 49 09:40:04 -69.587034 18.387834 BFGS: 50 09:40:05 -70.360804 22.991011 BFGS: 51 09:40:05 -71.160559 28.083672 BFGS: 52 09:40:06 -71.986551 33.653433 BFGS: 53 09:40:06 -72.830515 39.738649 BFGS: 54 09:40:07 -73.698561 46.351391 BFGS: 55 09:40:08 -74.597277 53.453175 BFGS: 56 09:40:08 -75.549083 60.942195 BFGS: 57 09:40:09 -76.580789 68.636529 BFGS: 58 09:40:09 -77.718485 76.284305 BFGS: 59 09:40:10 -78.961794 84.511862 BFGS: 60 09:40:11 -80.284709 95.902392 BFGS: 61 09:40:11 -81.634982 106.050087 BFGS: 62 09:40:12 -82.958685 115.011224 BFGS: 63 09:40:13 -84.249144 123.539871 BFGS: 64 09:40:13 -85.527050 131.535520 BFGS: 65 09:40:14 -86.819020 138.812067 BFGS: 66 09:40:14 -87.989547 147.183322 BFGS: 67 09:40:15 -89.288710 154.106817 BFGS: 68 09:40:16 -90.591590 161.165342 BFGS: 69 09:40:16 -91.892233 168.438819 BFGS: 70 09:40:17 -93.188351 175.876072 BFGS: 71 09:40:17 -94.459670 183.202514 BFGS: 72 09:40:18 -95.700618 190.300600 BFGS: 73 09:40:18 -96.914500 197.114233 BFGS: 74 09:40:19 -98.065400 203.443976 BFGS: 75 09:40:19 -99.171831 209.300878 BFGS: 76 09:40:20 -100.239081 214.476068 BFGS: 77 09:40:20 -101.204688 218.945148 BFGS: 78 09:40:21 -102.266025 222.448018 BFGS: 79 09:40:22 -103.236282 225.044166 BFGS: 80 09:40:23 -104.233727 227.310265 BFGS: 81 09:40:23 -105.277170 227.766399 BFGS: 82 09:40:24 -106.249025 227.137562 BFGS: 83 09:40:24 -107.208660 225.550158 BFGS: 84 09:40:25 -108.151714 222.824334 BFGS: 85 09:40:26 -109.088288 219.269928 BFGS: 86 09:40:26 -110.016504 214.727988 BFGS: 87 09:40:27 -110.923802 209.280965 BFGS: 88 09:40:28 -111.797805 202.997029 BFGS: 89 09:40:28 -112.619658 195.931429 BFGS: 90 09:40:29 -113.364404 188.253211 BFGS: 91 09:40:30 -114.052814 179.663826 BFGS: 92 09:40:30 -114.670373 170.525729 BFGS: 93 09:40:31 -115.237441 161.114224 BFGS: 94 09:40:31 -115.793707 151.583597 BFGS: 95 09:40:32 -116.373507 142.180747 BFGS: 96 09:40:32 -117.032398 133.105351 BFGS: 97 09:40:33 -117.839662 129.729710 BFGS: 98 09:40:33 -119.006866 133.353972 BFGS: 99 09:40:34 -120.962500 159.667625 BFGS: 100 09:40:35 -122.627675 184.450114 BFGS: 101 09:40:36 -123.737460 200.807433 BFGS: 102 09:40:37 -124.709514 215.356804 BFGS: 103 09:40:37 -125.645488 229.307736 BFGS: 104 09:40:38 -126.584957 242.148430 BFGS: 105 09:40:39 -127.526471 253.563737 BFGS: 106 09:40:40 -128.467351 263.992818 BFGS: 107 09:40:41 -129.420707 272.910916 BFGS: 108 09:40:42 -130.395133 280.047786 BFGS: 109 09:40:43 -131.386462 283.850222 BFGS: 110 09:40:43 -132.317261 280.320132 BFGS: 111 09:40:44 -133.138737 269.663094 BFGS: 112 09:40:45 -134.154014 271.189411 BFGS: 113 09:40:46 -136.118300 265.967436 BFGS: 114 09:40:47 -137.965871 255.267251 BFGS: 115 09:40:47 -140.072784 240.085074 BFGS: 116 09:40:48 -142.384638 222.781312 BFGS: 117 09:40:49 -144.840831 204.102403 BFGS: 118 09:40:49 -147.364947 184.669328 BFGS: 119 09:40:50 -149.885075 165.360021 BFGS: 120 09:40:51 -152.330901 146.600815 BFGS: 121 09:40:52 -154.699049 128.136316 BFGS: 122 09:40:53 -156.953326 110.410876 BFGS: 123 09:40:53 -159.164777 92.875117 BFGS: 124 09:40:54 -161.365955 75.637593 BFGS: 125 09:40:54 -163.768494 57.604952 BFGS: 126 09:40:55 -166.759532 36.991069 BFGS: 127 09:40:56 -168.874697 22.061091 BFGS: 128 09:40:56 -170.007909 12.902036 BFGS: 129 09:40:57 -170.208723 11.422787 BFGS: 130 09:40:57 -170.422003 12.172327 BFGS: 131 09:40:58 -170.493131 11.630819 BFGS: 132 09:40:59 -170.511636 11.921463 BFGS: 133 09:40:59 -170.530378 13.054226 BFGS: 134 09:40:59 -170.543261 12.102990 BFGS: 135 09:41:00 -170.579516 9.807586 BFGS: 136 09:41:01 -170.590935 9.037111 BFGS: 137 09:41:01 -170.610275 7.753949 BFGS: 138 09:41:02 -170.643009 5.275383 BFGS: 139 09:41:02 -170.680397 2.496862 BFGS: 140 09:41:03 -170.703501 1.752723 BFGS: 141 09:41:04 -170.709333 0.334352 BFGS: 142 09:41:04 -170.709525 0.032815 BFGS: 143 09:41:04 -170.709527 0.001747 BFGS: 144 09:41:05 -170.709527 0.000193 BFGS: 145 09:41:05 -170.709527 0.000025 BFGS: 146 09:41:06 -170.709527 0.000001 BFGS: 147 09:41:06 -170.709527 0.000000 BFGS: 148 09:41:07 -170.709527 0.000000 BFGS: 149 09:41:07 -170.709527 0.000000 BFGS: 150 09:41:08 -170.709527 0.000000 Minimization converged after 150 steps. Maximum force component: 1.2012207240724192e-09 eV/Angstrom Maximum stress component: 5.75818209208779e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 6.78984397e-33 7.50000000e-01] [4.89830398e-13 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[1.7916661001051741, -8.173420376465228e-17, 0.29228872688799895], [-5.466548027240001e-17, 1.8153512371200529, -1.4555863766088324e-16], [-2.0839548269932315, 8.889322144624085e-18, 1.4993773732126077]]) forces = [[-1.20122072e-09 5.31252990e-26 -1.60250441e-10] [ 1.20122072e-09 -5.31252990e-26 1.60250441e-10] [-1.20122072e-09 5.31252990e-26 -1.60250441e-10] [ 1.20122072e-09 -5.31252990e-26 1.60250441e-10]] stress = [-1.64385636e-10 -5.75818209e-10 -5.44838137e-10 -4.07725868e-25 -2.19032747e-11 -6.53183939e-26] energy per atom = -42.67738164755746 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cF4_225_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cF4_225_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.