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 16:20:37 -8.215259 37.9148 BFGS: 1 16:20:37 -10.730644 4.0125 BFGS: 2 16:20:37 -10.809449 2.2548 BFGS: 3 16:20:37 -10.855355 1.1217 BFGS: 4 16:20:37 -10.865915 0.7002 BFGS: 5 16:20:37 -10.933798 0.8722 BFGS: 6 16:20:37 -11.001316 1.4087 BFGS: 7 16:20:37 -11.082843 1.5416 BFGS: 8 16:20:37 -11.176520 1.5276 BFGS: 9 16:20:37 -11.280686 1.4638 BFGS: 10 16:20:37 -11.396970 1.3988 BFGS: 11 16:20:38 -11.525365 1.3319 BFGS: 12 16:20:38 -11.666900 1.2850 BFGS: 13 16:20:38 -11.823437 1.2600 BFGS: 14 16:20:38 -11.997092 1.2575 BFGS: 15 16:20:38 -12.190281 1.3218 BFGS: 16 16:20:38 -12.406636 1.4723 BFGS: 17 16:20:38 -12.649113 1.6431 BFGS: 18 16:20:38 -12.920915 1.8377 BFGS: 19 16:20:38 -13.226169 2.0598 BFGS: 20 16:20:38 -13.571486 2.3623 BFGS: 21 16:20:38 -13.961108 2.6606 BFGS: 22 16:20:38 -14.401889 2.9985 BFGS: 23 16:20:38 -14.904103 3.4272 BFGS: 24 16:20:38 -15.472709 3.8782 BFGS: 25 16:20:38 -16.118348 4.3988 BFGS: 26 16:20:38 -16.855875 5.0718 BFGS: 27 16:20:38 -17.688311 5.7768 BFGS: 28 16:20:38 -18.640913 6.6841 BFGS: 29 16:20:38 -19.721317 7.6352 BFGS: 30 16:20:38 -20.953161 8.8050 BFGS: 31 16:20:38 -22.357883 10.0892 BFGS: 32 16:20:38 -23.955153 11.5995 BFGS: 33 16:20:38 -25.777296 13.3282 BFGS: 34 16:20:38 -27.851364 15.3661 BFGS: 35 16:20:38 -30.197203 17.6365 BFGS: 36 16:20:38 -32.850878 20.2153 BFGS: 37 16:20:38 -35.826757 23.0092 BFGS: 38 16:20:38 -39.143678 26.0844 BFGS: 39 16:20:39 -42.802432 29.1900 BFGS: 40 16:20:39 -46.793455 32.2289 BFGS: 41 16:20:39 -51.094566 34.9059 BFGS: 42 16:20:39 -55.634136 36.8034 BFGS: 43 16:20:39 -60.170751 37.0393 BFGS: 44 16:20:39 -64.589485 41.1313 BFGS: 45 16:20:39 -68.497596 45.5235 BFGS: 46 16:20:39 -71.917486 49.7218 BFGS: 47 16:20:39 -75.034212 53.7658 BFGS: 48 16:20:39 -77.889858 57.1165 BFGS: 49 16:20:39 -80.512930 60.4030 BFGS: 50 16:20:39 -82.977860 63.8523 BFGS: 51 16:20:39 -85.383644 67.0042 BFGS: 52 16:20:39 -87.743841 69.9936 BFGS: 53 16:20:40 -90.052776 72.6453 BFGS: 54 16:20:40 -92.301772 79.8791 BFGS: 55 16:20:40 -94.486373 94.7149 BFGS: 56 16:20:40 -96.610861 111.9420 BFGS: 57 16:20:40 -98.671246 132.2258 BFGS: 58 16:20:40 -100.846554 156.5644 BFGS: 59 16:20:40 -102.681062 175.7666 BFGS: 60 16:20:41 -104.421650 195.6683 BFGS: 61 16:20:41 -106.834400 211.9351 BFGS: 62 16:20:41 -108.978802 211.9860 BFGS: 63 16:20:41 -110.794431 205.4523 BFGS: 64 16:20:41 -112.574052 197.6267 BFGS: 65 16:20:42 -114.369519 188.6007 BFGS: 66 16:20:42 -116.146635 178.7832 BFGS: 67 16:20:42 -117.934089 168.1351 BFGS: 68 16:20:42 -119.714741 156.8559 BFGS: 69 16:20:42 -121.403114 150.6332 BFGS: 70 16:20:42 -123.613625 158.8063 BFGS: 71 16:20:42 -125.977517 161.1132 BFGS: 72 16:20:42 -128.387254 161.3627 BFGS: 73 16:20:43 -130.781188 161.3985 BFGS: 74 16:20:43 -133.127846 159.9562 BFGS: 75 16:20:43 -135.352529 157.6105 BFGS: 76 16:20:43 -137.435783 154.2688 BFGS: 77 16:20:43 -139.365186 149.9108 BFGS: 78 16:20:43 -141.133314 144.6381 BFGS: 79 16:20:44 -142.744950 138.2254 BFGS: 80 16:20:44 -144.193464 130.9968 BFGS: 81 16:20:44 -145.487026 122.7646 BFGS: 82 16:20:45 -146.622517 114.0134 BFGS: 83 16:20:45 -147.611404 104.2506 BFGS: 84 16:20:45 -148.451807 94.3553 BFGS: 85 16:20:45 -149.162997 84.1223 BFGS: 86 16:20:46 -149.784939 74.3151 BFGS: 87 16:20:46 -150.551054 67.3634 BFGS: 88 16:20:46 -150.990351 60.8362 BFGS: 89 16:20:47 -151.764534 67.6908 BFGS: 90 16:20:47 -152.891633 70.6442 BFGS: 91 16:20:47 -154.347284 77.1806 BFGS: 92 16:20:47 -155.921665 80.2839 BFGS: 93 16:20:47 -157.378461 80.5566 BFGS: 94 16:20:47 -158.710449 75.8014 BFGS: 95 16:20:47 -159.799329 67.2680 BFGS: 96 16:20:47 -160.641026 54.3906 BFGS: 97 16:20:47 -161.318603 38.5093 BFGS: 98 16:20:48 -161.965072 23.7134 BFGS: 99 16:20:48 -162.609238 28.3791 BFGS: 100 16:20:48 -163.223786 31.8026 BFGS: 101 16:20:48 -163.794649 24.6032 BFGS: 102 16:20:48 -164.172815 13.6122 BFGS: 103 16:20:48 -164.307065 11.6656 BFGS: 104 16:20:48 -164.624255 14.1962 BFGS: 105 16:20:48 -164.802394 19.3013 BFGS: 106 16:20:48 -165.036657 24.8895 BFGS: 107 16:20:48 -165.163294 26.0695 BFGS: 108 16:20:48 -165.199766 30.1656 BFGS: 109 16:20:48 -165.238538 33.7995 BFGS: 110 16:20:49 -165.314129 37.9405 BFGS: 111 16:20:49 -165.465328 41.8053 BFGS: 112 16:20:49 -165.654351 39.4261 BFGS: 113 16:20:49 -165.904607 29.5698 BFGS: 114 16:20:49 -166.035765 36.6330 BFGS: 115 16:20:49 -166.061297 36.1663 BFGS: 116 16:20:49 -166.689254 26.2079 BFGS: 117 16:20:50 -167.783804 33.1034 BFGS: 118 16:20:50 -169.144281 42.0936 BFGS: 119 16:20:50 -170.108305 22.5132 BFGS: 120 16:20:50 -170.464152 11.7722 BFGS: 121 16:20:51 -170.693051 3.3918 BFGS: 122 16:20:51 -170.704933 3.2013 BFGS: 123 16:20:51 -170.709220 0.5272 BFGS: 124 16:20:51 -170.709503 0.1770 BFGS: 125 16:20:52 -170.709526 0.0362 BFGS: 126 16:20:52 -170.709527 0.0033 BFGS: 127 16:20:52 -170.709527 0.0002 BFGS: 128 16:20:53 -170.709527 0.0000 BFGS: 129 16:20:53 -170.709527 0.0000 BFGS: 130 16:20:53 -170.709527 0.0000 BFGS: 131 16:20:54 -170.709527 0.0000 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 16:20:56 -10.311881 38.5494 BFGS: 1 16:20:56 -12.952004 3.4804 BFGS: 2 16:20:56 -13.131749 2.6630 BFGS: 3 16:20:56 -13.417889 2.0609 BFGS: 4 16:20:56 -13.678328 2.9130 BFGS: 5 16:20:56 -13.936159 4.9545 BFGS: 6 16:20:56 -14.195360 7.0217 BFGS: 7 16:20:56 -14.458678 9.2139 BFGS: 8 16:20:56 -14.735420 11.3732 BFGS: 9 16:20:57 -15.201093 9.8216 BFGS: 10 16:20:57 -15.722049 7.8876 BFGS: 11 16:20:57 -16.187248 4.1339 BFGS: 12 16:20:57 -16.799944 4.8396 BFGS: 13 16:20:57 -17.468694 5.6714 BFGS: 14 16:20:57 -18.199743 6.6532 BFGS: 15 16:20:57 -19.009682 7.8241 BFGS: 16 16:20:58 -19.914752 9.1204 BFGS: 17 16:20:58 -20.934107 10.5352 BFGS: 18 16:20:58 -22.081463 11.9793 BFGS: 19 16:20:58 -23.352184 13.2473 BFGS: 20 16:20:58 -24.699881 13.9213 BFGS: 21 16:20:58 -25.993542 13.2705 BFGS: 22 16:20:58 -27.072813 10.8953 BFGS: 23 16:20:58 -28.008087 7.7448 BFGS: 24 16:20:58 -28.850174 6.4828 BFGS: 25 16:20:58 -29.623946 7.2601 BFGS: 26 16:20:59 -30.398035 8.2305 BFGS: 27 16:20:59 -31.155197 9.4606 BFGS: 28 16:20:59 -31.782975 12.2946 BFGS: 29 16:20:59 -32.360311 15.0731 BFGS: 30 16:20:59 -32.984651 19.2176 BFGS: 31 16:20:59 -33.583102 24.4957 BFGS: 32 16:20:59 -34.408815 25.8669 BFGS: 33 16:20:59 -35.720367 24.7496 BFGS: 34 16:20:59 -36.871432 21.1681 BFGS: 35 16:20:59 -39.056448 17.7409 BFGS: 36 16:20:59 -41.397159 19.7887 BFGS: 37 16:20:59 -43.881035 22.2236 BFGS: 38 16:20:59 -46.535611 24.9463 BFGS: 39 16:20:59 -49.397528 27.6481 BFGS: 40 16:21:00 -52.344609 30.0671 BFGS: 41 16:21:00 -55.278620 31.7262 BFGS: 42 16:21:00 -58.002193 32.5064 BFGS: 43 16:21:00 -61.150034 30.9224 BFGS: 44 16:21:00 -64.135636 24.3803 BFGS: 45 16:21:00 -66.408964 19.2942 BFGS: 46 16:21:00 -67.389927 15.9510 BFGS: 47 16:21:00 -68.134993 11.9649 BFGS: 48 16:21:00 -68.849129 14.2028 BFGS: 49 16:21:00 -69.587034 18.3878 BFGS: 50 16:21:00 -70.360804 22.9910 BFGS: 51 16:21:00 -71.160559 28.0837 BFGS: 52 16:21:01 -71.986551 33.6534 BFGS: 53 16:21:01 -72.830515 39.7386 BFGS: 54 16:21:01 -73.698561 46.3514 BFGS: 55 16:21:01 -74.597277 53.4532 BFGS: 56 16:21:01 -75.549083 60.9422 BFGS: 57 16:21:01 -76.580789 68.6365 BFGS: 58 16:21:01 -77.718485 76.2843 BFGS: 59 16:21:01 -78.961794 84.5119 BFGS: 60 16:21:01 -80.284709 95.9024 BFGS: 61 16:21:01 -81.634982 106.0501 BFGS: 62 16:21:02 -82.958685 115.0112 BFGS: 63 16:21:02 -84.249144 123.5399 BFGS: 64 16:21:02 -85.527050 131.5355 BFGS: 65 16:21:02 -86.819020 138.8121 BFGS: 66 16:21:02 -87.989547 147.1833 BFGS: 67 16:21:02 -89.288710 154.1068 BFGS: 68 16:21:02 -90.591590 161.1653 BFGS: 69 16:21:02 -91.892233 168.4388 BFGS: 70 16:21:02 -93.188351 175.8761 BFGS: 71 16:21:03 -94.459670 183.2025 BFGS: 72 16:21:03 -95.700618 190.3006 BFGS: 73 16:21:03 -96.914500 197.1142 BFGS: 74 16:21:03 -98.065400 203.4440 BFGS: 75 16:21:04 -99.171831 209.3009 BFGS: 76 16:21:04 -100.239081 214.4761 BFGS: 77 16:21:04 -101.204688 218.9451 BFGS: 78 16:21:04 -102.266025 222.4480 BFGS: 79 16:21:05 -103.236282 225.0442 BFGS: 80 16:21:05 -104.233727 227.3103 BFGS: 81 16:21:05 -105.277170 227.7664 BFGS: 82 16:21:05 -106.249025 227.1376 BFGS: 83 16:21:06 -107.208660 225.5502 BFGS: 84 16:21:06 -108.151714 222.8243 BFGS: 85 16:21:06 -109.088288 219.2699 BFGS: 86 16:21:06 -110.016504 214.7280 BFGS: 87 16:21:06 -110.923802 209.2810 BFGS: 88 16:21:06 -111.797805 202.9970 BFGS: 89 16:21:06 -112.619658 195.9314 BFGS: 90 16:21:07 -113.364404 188.2532 BFGS: 91 16:21:07 -114.052814 179.6638 BFGS: 92 16:21:07 -114.670373 170.5257 BFGS: 93 16:21:07 -115.237441 161.1142 BFGS: 94 16:21:08 -115.793707 151.5836 BFGS: 95 16:21:08 -116.373507 142.1807 BFGS: 96 16:21:08 -117.032398 133.1054 BFGS: 97 16:21:08 -117.839662 129.7297 BFGS: 98 16:21:08 -119.006866 133.3540 BFGS: 99 16:21:08 -120.962500 159.6676 BFGS: 100 16:21:09 -122.627675 184.4501 BFGS: 101 16:21:09 -123.737460 200.8074 BFGS: 102 16:21:09 -124.709514 215.3568 BFGS: 103 16:21:09 -125.645488 229.3077 BFGS: 104 16:21:09 -126.584957 242.1484 BFGS: 105 16:21:10 -127.526471 253.5637 BFGS: 106 16:21:10 -128.467351 263.9928 BFGS: 107 16:21:10 -129.420707 272.9109 BFGS: 108 16:21:10 -130.395133 280.0478 BFGS: 109 16:21:10 -131.386462 283.8502 BFGS: 110 16:21:10 -132.317261 280.3201 BFGS: 111 16:21:11 -133.138737 269.6631 BFGS: 112 16:21:11 -134.154014 271.1894 BFGS: 113 16:21:11 -136.118300 265.9674 BFGS: 114 16:21:11 -137.965871 255.2673 BFGS: 115 16:21:11 -140.072784 240.0851 BFGS: 116 16:21:11 -142.384638 222.7813 BFGS: 117 16:21:12 -144.840831 204.1024 BFGS: 118 16:21:12 -147.364947 184.6693 BFGS: 119 16:21:12 -149.885075 165.3600 BFGS: 120 16:21:12 -152.330901 146.6008 BFGS: 121 16:21:12 -154.699049 128.1363 BFGS: 122 16:21:12 -156.953326 110.4109 BFGS: 123 16:21:12 -159.164777 92.8751 BFGS: 124 16:21:13 -161.365955 75.6376 BFGS: 125 16:21:13 -163.768494 57.6050 BFGS: 126 16:21:13 -166.759532 36.9911 BFGS: 127 16:21:13 -168.874697 22.0611 BFGS: 128 16:21:13 -170.007909 12.9020 BFGS: 129 16:21:13 -170.208723 11.4228 BFGS: 130 16:21:14 -170.422003 12.1723 BFGS: 131 16:21:14 -170.493131 11.6308 BFGS: 132 16:21:14 -170.511636 11.9215 BFGS: 133 16:21:14 -170.530378 13.0542 BFGS: 134 16:21:14 -170.543261 12.1030 BFGS: 135 16:21:14 -170.579516 9.8076 BFGS: 136 16:21:15 -170.590935 9.0371 BFGS: 137 16:21:15 -170.610275 7.7539 BFGS: 138 16:21:15 -170.643009 5.2754 BFGS: 139 16:21:15 -170.680397 2.4969 BFGS: 140 16:21:15 -170.703501 1.7527 BFGS: 141 16:21:15 -170.709333 0.3344 BFGS: 142 16:21:16 -170.709525 0.0328 BFGS: 143 16:21:16 -170.709527 0.0017 BFGS: 144 16:21:16 -170.709527 0.0002 BFGS: 145 16:21:16 -170.709527 0.0000 BFGS: 146 16:21:16 -170.709527 0.0000 BFGS: 147 16:21:16 -170.709527 0.0000 BFGS: 148 16:21:16 -170.709527 0.0000 BFGS: 149 16:21:17 -170.709527 0.0000 BFGS: 150 16:21:17 -170.709527 0.0000 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.