element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 09:45:16 -285.892270 17.315458 BFGS: 1 09:45:17 -290.171447 16.231782 BFGS: 2 09:45:17 -292.492772 15.564074 BFGS: 3 09:45:18 -294.678306 15.382358 BFGS: 4 09:45:18 -296.790359 15.082533 BFGS: 5 09:45:18 -298.844672 14.659744 BFGS: 6 09:45:19 -300.850164 14.243458 BFGS: 7 09:45:19 -302.788252 13.894868 BFGS: 8 09:45:19 -304.656418 13.320701 BFGS: 9 09:45:20 -306.524879 12.897439 BFGS: 10 09:45:20 -308.394150 12.486712 BFGS: 11 09:45:20 -310.270722 12.068453 BFGS: 12 09:45:20 -312.174269 11.653857 BFGS: 13 09:45:21 -314.146774 11.254809 BFGS: 14 09:45:21 -316.218630 10.890344 BFGS: 15 09:45:22 -318.450190 10.568132 BFGS: 16 09:45:22 -320.903588 10.374627 BFGS: 17 09:45:22 -323.673273 10.284418 BFGS: 18 09:45:23 -326.847475 10.477622 BFGS: 19 09:45:23 -330.521661 10.780814 BFGS: 20 09:45:24 -334.814478 11.566022 BFGS: 21 09:45:24 -339.762557 12.423293 BFGS: 22 09:45:24 -345.465579 13.955619 BFGS: 23 09:45:25 -351.935797 15.306579 BFGS: 24 09:45:25 -358.097682 21.034223 BFGS: 25 09:45:25 -366.576701 19.074729 BFGS: 26 09:45:26 -374.088724 21.104910 BFGS: 27 09:45:26 -381.837798 23.162715 BFGS: 28 09:45:26 -389.541814 24.955419 BFGS: 29 09:45:27 -396.023027 26.297322 BFGS: 30 09:45:27 -401.071629 27.258534 BFGS: 31 09:45:28 -404.973109 28.079165 BFGS: 32 09:45:28 -408.296191 28.852770 BFGS: 33 09:45:29 -411.322656 29.642107 BFGS: 34 09:45:29 -414.203024 30.407077 BFGS: 35 09:45:29 -417.020837 31.181894 BFGS: 36 09:45:30 -419.820975 31.938023 BFGS: 37 09:45:30 -422.621110 32.696217 BFGS: 38 09:45:31 -425.424860 33.414358 BFGS: 39 09:45:31 -428.249864 34.119823 BFGS: 40 09:45:31 -431.044727 34.767112 BFGS: 41 09:45:31 -433.790311 35.371803 BFGS: 42 09:45:32 -436.443285 35.872493 BFGS: 43 09:45:32 -439.019993 36.314820 BFGS: 44 09:45:32 -441.520427 36.705418 BFGS: 45 09:45:33 -443.982262 37.072541 BFGS: 46 09:45:33 -446.432896 37.380649 BFGS: 47 09:45:34 -448.902346 37.654346 BFGS: 48 09:45:34 -451.346914 37.890966 BFGS: 49 09:45:34 -453.806111 38.100368 BFGS: 50 09:45:35 -456.264740 39.361854 BFGS: 51 09:45:36 -458.735441 41.221463 BFGS: 52 09:45:36 -461.222557 43.001054 BFGS: 53 09:45:36 -463.727497 44.686590 BFGS: 54 09:45:37 -466.262391 46.272910 BFGS: 55 09:45:37 -468.828665 47.744646 BFGS: 56 09:45:37 -471.431056 49.091881 BFGS: 57 09:45:38 -474.068801 50.303721 BFGS: 58 09:45:38 -476.744826 51.373849 BFGS: 59 09:45:39 -479.454880 52.293835 BFGS: 60 09:45:39 -482.203398 53.049064 BFGS: 61 09:45:40 -484.982927 53.619751 BFGS: 62 09:45:40 -487.801823 54.014179 BFGS: 63 09:45:41 -490.652822 54.213855 BFGS: 64 09:45:41 -493.526948 54.192939 BFGS: 65 09:45:41 -496.416947 53.939831 BFGS: 66 09:45:42 -499.309971 53.443320 BFGS: 67 09:45:43 -502.204409 53.494791 BFGS: 68 09:45:43 -505.085933 54.892712 BFGS: 69 09:45:44 -507.943143 56.144725 BFGS: 70 09:45:44 -510.751450 57.269125 BFGS: 71 09:45:45 -513.497082 58.190653 BFGS: 72 09:45:45 -516.156731 58.915312 BFGS: 73 09:45:45 -518.699631 59.369458 BFGS: 74 09:45:46 -521.070868 59.422253 BFGS: 75 09:45:46 -523.247492 59.009770 BFGS: 76 09:45:47 -525.367049 58.162643 BFGS: 77 09:45:47 -527.410044 57.619494 BFGS: 78 09:45:47 -529.384518 57.092455 BFGS: 79 09:45:48 -531.265940 56.644917 BFGS: 80 09:45:49 -533.058232 56.143822 BFGS: 81 09:45:49 -534.769890 55.572017 BFGS: 82 09:45:49 -536.408264 54.899969 BFGS: 83 09:45:50 -537.974806 54.121802 BFGS: 84 09:45:50 -539.478553 53.179611 BFGS: 85 09:45:51 -540.952033 52.079101 BFGS: 86 09:45:52 -542.453025 50.874234 BFGS: 87 09:45:52 -543.977988 49.651292 BFGS: 88 09:45:53 -545.493727 48.344211 BFGS: 89 09:45:53 -547.032049 46.981427 BFGS: 90 09:45:53 -548.570690 45.628596 BFGS: 91 09:45:54 -550.163301 44.313743 BFGS: 92 09:45:54 -551.877008 43.294204 BFGS: 93 09:45:54 -553.830222 42.800645 BFGS: 94 09:45:54 -556.172588 43.557529 BFGS: 95 09:45:54 -558.490689 44.275670 BFGS: 96 09:45:55 -560.802643 45.011761 BFGS: 97 09:45:55 -563.093472 45.740411 BFGS: 98 09:45:56 -565.359831 46.462599 BFGS: 99 09:45:57 -567.585031 47.195704 BFGS: 100 09:45:57 -569.765057 47.906205 BFGS: 101 09:45:57 -571.867591 48.721881 BFGS: 102 09:45:58 -573.895507 49.485016 BFGS: 103 09:45:58 -575.793993 50.545183 BFGS: 104 09:45:59 -577.642436 51.208888 BFGS: 105 09:45:59 -579.277552 53.168192 BFGS: 106 09:46:00 -581.050477 52.790861 BFGS: 107 09:46:01 -582.497562 55.440960 BFGS: 108 09:46:01 -584.156481 56.536764 BFGS: 109 09:46:02 -585.727680 57.995688 BFGS: 110 09:46:03 -587.463210 59.682357 BFGS: 111 09:46:03 -589.239193 60.347590 BFGS: 112 09:46:04 -591.204594 61.837419 BFGS: 113 09:46:04 -593.222664 61.476231 BFGS: 114 09:46:05 -595.529434 62.471709 BFGS: 115 09:46:06 -597.908541 60.493811 BFGS: 116 09:46:06 -601.000725 60.700710 BFGS: 117 09:46:06 -604.147106 56.010975 BFGS: 118 09:46:07 -610.911448 54.561792 BFGS: 119 09:46:07 -618.306638 51.851435 BFGS: 120 09:46:08 -625.418962 47.798781 BFGS: 121 09:46:08 -632.362047 47.857456 BFGS: 122 09:46:08 -638.956165 48.922678 BFGS: 123 09:46:09 -645.425384 49.250852 BFGS: 124 09:46:10 -651.847530 48.957799 BFGS: 125 09:46:10 -658.427225 47.885833 BFGS: 126 09:46:10 -665.379070 45.759502 BFGS: 127 09:46:11 -672.924756 42.008003 BFGS: 128 09:46:12 -679.932467 36.841504 BFGS: 129 09:46:12 -686.450382 32.485941 BFGS: 130 09:46:13 -692.324460 38.177511 BFGS: 131 09:46:13 -697.460310 43.394263 BFGS: 132 09:46:14 -702.514682 46.568085 BFGS: 133 09:46:15 -707.724447 45.622850 BFGS: 134 09:46:15 -713.241039 39.246029 BFGS: 135 09:46:16 -719.478204 37.870599 BFGS: 136 09:46:17 -727.739902 36.921472 BFGS: 137 09:46:17 -732.393077 35.513776 BFGS: 138 09:46:18 -736.059490 34.049952 BFGS: 139 09:46:19 -739.164735 32.511151 BFGS: 140 09:46:19 -741.911408 30.861192 BFGS: 141 09:46:20 -744.422275 29.080342 BFGS: 142 09:46:20 -746.762273 27.163831 BFGS: 143 09:46:21 -748.971833 25.104761 BFGS: 144 09:46:22 -751.075304 26.686076 BFGS: 145 09:46:23 -753.092381 28.514115 BFGS: 146 09:46:24 -755.025907 30.497875 BFGS: 147 09:46:24 -756.904799 32.665846 BFGS: 148 09:46:25 -758.753390 35.155725 BFGS: 149 09:46:25 -760.614784 38.056006 BFGS: 150 09:46:26 -762.562611 41.439347 BFGS: 151 09:46:27 -764.694243 45.385746 BFGS: 152 09:46:27 -767.107110 49.931584 BFGS: 153 09:46:27 -769.856665 54.831615 BFGS: 154 09:46:28 -772.619039 59.152179 BFGS: 155 09:46:29 -775.409550 62.395482 BFGS: 156 09:46:30 -778.232790 62.511637 BFGS: 157 09:46:30 -781.103468 52.377698 BFGS: 158 09:46:31 -783.689417 42.215603 BFGS: 159 09:46:32 -787.084571 35.181665 BFGS: 160 09:46:32 -790.581246 30.164752 BFGS: 161 09:46:33 -793.186574 31.380916 BFGS: 162 09:46:34 -795.605480 31.780686 BFGS: 163 09:46:35 -797.926379 32.239851 BFGS: 164 09:46:35 -800.184457 32.494572 BFGS: 165 09:46:36 -801.764587 31.452302 BFGS: 166 09:46:36 -803.084320 29.469235 BFGS: 167 09:46:37 -804.228509 26.918987 BFGS: 168 09:46:37 -805.187099 24.000304 BFGS: 169 09:46:38 -805.963312 21.206375 BFGS: 170 09:46:38 -806.564935 18.866869 BFGS: 171 09:46:38 -807.027372 17.102463 BFGS: 172 09:46:39 -807.384432 15.802718 BFGS: 173 09:46:39 -807.668752 14.936619 BFGS: 174 09:46:40 -807.910068 14.465458 BFGS: 175 09:46:40 -808.096636 14.702237 BFGS: 176 09:46:41 -808.299810 15.737965 BFGS: 177 09:46:42 -808.446026 17.036932 BFGS: 178 09:46:43 -808.561952 18.794536 BFGS: 179 09:46:43 -808.620893 19.550758 BFGS: 180 09:46:44 -808.733624 21.249462 BFGS: 181 09:46:45 -808.840828 21.598352 BFGS: 182 09:46:45 -809.317079 22.645832 BFGS: 183 09:46:46 -810.062790 21.076744 BFGS: 184 09:46:47 -811.347731 16.904197 BFGS: 185 09:46:47 -812.519436 8.898492 BFGS: 186 09:46:48 -812.877300 6.598639 BFGS: 187 09:46:48 -812.947597 5.835779 BFGS: 188 09:46:49 -812.964609 5.741217 BFGS: 189 09:46:50 -812.972699 5.748620 BFGS: 190 09:46:51 -812.976202 5.753701 BFGS: 191 09:46:51 -812.980417 5.872400 BFGS: 192 09:46:52 -812.981465 5.912824 BFGS: 193 09:46:53 -812.989964 6.127728 BFGS: 194 09:46:53 -813.000538 6.273878 BFGS: 195 09:46:53 -813.032590 6.441677 BFGS: 196 09:46:53 -813.098706 6.368425 BFGS: 197 09:46:53 -813.229579 6.240503 BFGS: 198 09:46:53 -813.397022 5.706432 BFGS: 199 09:46:54 -813.513534 3.275920 BFGS: 200 09:46:54 -813.550741 2.142993 BFGS: 201 09:46:54 -813.557734 2.212368 BFGS: 202 09:46:54 -813.560710 2.328693 BFGS: 203 09:46:54 -813.561943 2.420112 BFGS: 204 09:46:54 -813.562615 2.589945 BFGS: 205 09:46:54 -813.562666 2.607685 BFGS: 206 09:46:54 -813.562938 2.675088 BFGS: 207 09:46:54 -813.563292 2.721517 BFGS: 208 09:46:55 -813.564530 2.813622 BFGS: 209 09:46:55 -813.567403 2.924182 BFGS: 210 09:46:55 -813.574925 3.050693 BFGS: 211 09:46:55 -813.592418 3.095856 BFGS: 212 09:46:55 -813.628169 2.822279 BFGS: 213 09:46:55 -813.679515 2.107446 BFGS: 214 09:46:55 -813.717749 1.216001 BFGS: 215 09:46:55 -813.729705 0.330601 BFGS: 216 09:46:56 -813.731389 0.037606 BFGS: 217 09:46:56 -813.731466 0.011758 BFGS: 218 09:46:56 -813.731468 0.003545 BFGS: 219 09:46:56 -813.731468 0.000748 BFGS: 220 09:46:56 -813.731468 0.000092 BFGS: 221 09:46:57 -813.731468 0.000015 BFGS: 222 09:46:57 -813.731468 0.000004 BFGS: 223 09:46:58 -813.731468 0.000000 BFGS: 224 09:46:59 -813.731468 0.000000 BFGS: 225 09:47:00 -813.731468 0.000000 BFGS: 226 09:47:00 -813.731468 0.000000 BFGS: 227 09:47:01 -813.731468 0.000000 Minimization converged after 227 steps. Maximum force component: 1.2616424313248082e-08 eV/Angstrom Maximum stress component: 2.7889314934253446e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [1.25000000e-01 2.50000000e-01 7.50000000e-01] [3.75000000e-01 7.50000000e-01 2.50000000e-01] [8.75000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 2.50000000e-01 7.50000000e-01] [3.75000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 7.50000000e-01 2.50000000e-01] [8.75000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [1.21340526e-14 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.188335395819508, 5.356492435873672e-35, 0.0], [3.4664759309030596e-35, 2.4598318012864437, 0.0], [0.0, 0.0, 2.459831801279443]]) forces = [[-5.31538157e-09 -3.10474423e-29 -1.26164243e-08] [ 5.31538157e-09 3.10474423e-29 -1.26164243e-08] [ 5.31538157e-09 -3.10474423e-29 1.26164243e-08] [-5.31538157e-09 -6.20948845e-29 1.26164243e-08] [ 7.49743298e-09 6.48961966e-44 -1.10510877e-08] [-7.49743298e-09 1.55237211e-29 -1.10510877e-08] [-7.49743298e-09 -6.48961966e-44 1.10510877e-08] [ 7.49743298e-09 -1.55237211e-29 1.10510877e-08] [ 8.63454636e-09 1.55237211e-29 -1.23176007e-08] [-8.63454636e-09 1.55237211e-29 -1.23176007e-08] [-8.63454636e-09 -1.55237211e-29 1.23176007e-08] [ 8.63454636e-09 -1.55237211e-29 1.23176007e-08] [ 1.28547375e-09 -1.55237211e-29 5.99900147e-09] [-1.28547375e-09 -1.11267893e-44 5.99900147e-09] [-1.28547375e-09 1.55237211e-29 -5.99900147e-09] [ 1.28547375e-09 -3.10474423e-29 -5.99900147e-09]] stress = [ 2.36023705e-09 2.78893149e-09 1.58980412e-09 0.00000000e+00 0.00000000e+00 -2.07291345e-31] energy per atom = -50.85821677452462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP16_62_4c, while relaxed is A_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.