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 16:57:51 -285.892270 17.3155 BFGS: 1 16:57:51 -290.171447 16.2318 BFGS: 2 16:57:51 -292.492772 15.5641 BFGS: 3 16:57:52 -294.678306 15.3824 BFGS: 4 16:57:52 -296.790359 15.0825 BFGS: 5 16:57:52 -298.844672 14.6597 BFGS: 6 16:57:52 -300.850164 14.2435 BFGS: 7 16:57:52 -302.788252 13.8949 BFGS: 8 16:57:52 -304.656418 13.3207 BFGS: 9 16:57:52 -306.524879 12.8974 BFGS: 10 16:57:52 -308.394150 12.4867 BFGS: 11 16:57:52 -310.270722 12.0685 BFGS: 12 16:57:52 -312.174269 11.6539 BFGS: 13 16:57:52 -314.146774 11.2548 BFGS: 14 16:57:52 -316.218630 10.8903 BFGS: 15 16:57:52 -318.450190 10.5681 BFGS: 16 16:57:52 -320.903588 10.3746 BFGS: 17 16:57:52 -323.673273 10.2844 BFGS: 18 16:57:52 -326.847475 10.4776 BFGS: 19 16:57:52 -330.521661 10.7808 BFGS: 20 16:57:52 -334.814478 11.5660 BFGS: 21 16:57:52 -339.762557 12.4233 BFGS: 22 16:57:52 -345.465579 13.9556 BFGS: 23 16:57:52 -351.935797 15.3066 BFGS: 24 16:57:52 -358.097682 21.0342 BFGS: 25 16:57:52 -366.576701 19.0747 BFGS: 26 16:57:52 -374.088724 21.1049 BFGS: 27 16:57:53 -381.837798 23.1627 BFGS: 28 16:57:53 -389.541814 24.9554 BFGS: 29 16:57:53 -396.023027 26.2973 BFGS: 30 16:57:53 -401.071629 27.2585 BFGS: 31 16:57:53 -404.973109 28.0792 BFGS: 32 16:57:53 -408.296191 28.8528 BFGS: 33 16:57:53 -411.322656 29.6421 BFGS: 34 16:57:53 -414.203024 30.4071 BFGS: 35 16:57:53 -417.020837 31.1819 BFGS: 36 16:57:53 -419.820975 31.9380 BFGS: 37 16:57:53 -422.621110 32.6962 BFGS: 38 16:57:53 -425.424860 33.4144 BFGS: 39 16:57:53 -428.249864 34.1198 BFGS: 40 16:57:53 -431.044727 34.7671 BFGS: 41 16:57:53 -433.790311 35.3718 BFGS: 42 16:57:53 -436.443285 35.8725 BFGS: 43 16:57:53 -439.019993 36.3148 BFGS: 44 16:57:53 -441.520427 36.7054 BFGS: 45 16:57:53 -443.982262 37.0725 BFGS: 46 16:57:53 -446.432896 37.3806 BFGS: 47 16:57:53 -448.902346 37.6543 BFGS: 48 16:57:53 -451.346914 37.8910 BFGS: 49 16:57:54 -453.806111 38.1004 BFGS: 50 16:57:54 -456.264740 39.3619 BFGS: 51 16:57:54 -458.735441 41.2215 BFGS: 52 16:57:54 -461.222557 43.0011 BFGS: 53 16:57:54 -463.727497 44.6866 BFGS: 54 16:57:54 -466.262391 46.2729 BFGS: 55 16:57:54 -468.828665 47.7446 BFGS: 56 16:57:54 -471.431056 49.0919 BFGS: 57 16:57:54 -474.068801 50.3037 BFGS: 58 16:57:54 -476.744826 51.3738 BFGS: 59 16:57:54 -479.454880 52.2938 BFGS: 60 16:57:54 -482.203398 53.0491 BFGS: 61 16:57:54 -484.982927 53.6198 BFGS: 62 16:57:54 -487.801823 54.0142 BFGS: 63 16:57:54 -490.652822 54.2139 BFGS: 64 16:57:54 -493.526948 54.1929 BFGS: 65 16:57:54 -496.416947 53.9398 BFGS: 66 16:57:54 -499.309971 53.4433 BFGS: 67 16:57:54 -502.204409 53.4948 BFGS: 68 16:57:55 -505.085933 54.8927 BFGS: 69 16:57:55 -507.943143 56.1447 BFGS: 70 16:57:55 -510.751450 57.2691 BFGS: 71 16:57:55 -513.497082 58.1907 BFGS: 72 16:57:55 -516.156731 58.9153 BFGS: 73 16:57:55 -518.699631 59.3695 BFGS: 74 16:57:55 -521.070868 59.4223 BFGS: 75 16:57:55 -523.247492 59.0098 BFGS: 76 16:57:55 -525.367049 58.1626 BFGS: 77 16:57:55 -527.410044 57.6195 BFGS: 78 16:57:55 -529.384518 57.0925 BFGS: 79 16:57:55 -531.265940 56.6449 BFGS: 80 16:57:55 -533.058232 56.1438 BFGS: 81 16:57:55 -534.769890 55.5720 BFGS: 82 16:57:55 -536.408264 54.9000 BFGS: 83 16:57:55 -537.974806 54.1218 BFGS: 84 16:57:55 -539.478553 53.1796 BFGS: 85 16:57:55 -540.952033 52.0791 BFGS: 86 16:57:56 -542.453025 50.8742 BFGS: 87 16:57:56 -543.977988 49.6513 BFGS: 88 16:57:56 -545.493727 48.3442 BFGS: 89 16:57:56 -547.032049 46.9814 BFGS: 90 16:57:56 -548.570690 45.6286 BFGS: 91 16:57:56 -550.163301 44.3137 BFGS: 92 16:57:56 -551.877008 43.2942 BFGS: 93 16:57:56 -553.830222 42.8006 BFGS: 94 16:57:56 -556.172588 43.5575 BFGS: 95 16:57:56 -558.490689 44.2757 BFGS: 96 16:57:56 -560.802643 45.0118 BFGS: 97 16:57:56 -563.093472 45.7404 BFGS: 98 16:57:56 -565.359831 46.4626 BFGS: 99 16:57:56 -567.585031 47.1957 BFGS: 100 16:57:56 -569.765057 47.9062 BFGS: 101 16:57:56 -571.867591 48.7219 BFGS: 102 16:57:56 -573.895507 49.4850 BFGS: 103 16:57:57 -575.793993 50.5452 BFGS: 104 16:57:57 -577.642436 51.2089 BFGS: 105 16:57:57 -579.277552 53.1682 BFGS: 106 16:57:57 -581.050477 52.7909 BFGS: 107 16:57:57 -582.497562 55.4410 BFGS: 108 16:57:57 -584.156481 56.5368 BFGS: 109 16:57:57 -585.727680 57.9957 BFGS: 110 16:57:57 -587.463210 59.6824 BFGS: 111 16:57:57 -589.239193 60.3476 BFGS: 112 16:57:57 -591.204594 61.8374 BFGS: 113 16:57:57 -593.222664 61.4762 BFGS: 114 16:57:57 -595.529434 62.4717 BFGS: 115 16:57:57 -597.908541 60.4938 BFGS: 116 16:57:57 -601.000725 60.7007 BFGS: 117 16:57:57 -604.147106 56.0110 BFGS: 118 16:57:58 -610.911448 54.5618 BFGS: 119 16:57:58 -618.306638 51.8514 BFGS: 120 16:57:58 -625.418962 47.7988 BFGS: 121 16:57:58 -632.362047 47.8575 BFGS: 122 16:57:58 -638.956165 48.9227 BFGS: 123 16:57:58 -645.425384 49.2509 BFGS: 124 16:57:58 -651.847530 48.9578 BFGS: 125 16:57:58 -658.427225 47.8858 BFGS: 126 16:57:58 -665.379070 45.7595 BFGS: 127 16:57:58 -672.924756 42.0080 BFGS: 128 16:57:58 -679.932467 36.8415 BFGS: 129 16:57:58 -686.450382 32.4859 BFGS: 130 16:57:58 -692.324460 38.1775 BFGS: 131 16:57:58 -697.460310 43.3943 BFGS: 132 16:57:58 -702.514682 46.5681 BFGS: 133 16:57:59 -707.724447 45.6228 BFGS: 134 16:57:59 -713.241039 39.2460 BFGS: 135 16:57:59 -719.478204 37.8706 BFGS: 136 16:57:59 -727.739902 36.9215 BFGS: 137 16:57:59 -732.393077 35.5138 BFGS: 138 16:57:59 -736.059490 34.0500 BFGS: 139 16:57:59 -739.164735 32.5112 BFGS: 140 16:57:59 -741.911408 30.8612 BFGS: 141 16:57:59 -744.422275 29.0803 BFGS: 142 16:57:59 -746.762273 27.1638 BFGS: 143 16:57:59 -748.971833 25.1048 BFGS: 144 16:57:59 -751.075304 26.6861 BFGS: 145 16:57:59 -753.092381 28.5141 BFGS: 146 16:57:59 -755.025907 30.4979 BFGS: 147 16:58:00 -756.904799 32.6658 BFGS: 148 16:58:00 -758.753390 35.1557 BFGS: 149 16:58:00 -760.614784 38.0560 BFGS: 150 16:58:00 -762.562611 41.4393 BFGS: 151 16:58:00 -764.694243 45.3857 BFGS: 152 16:58:00 -767.107110 49.9316 BFGS: 153 16:58:00 -769.856665 54.8316 BFGS: 154 16:58:00 -772.619039 59.1522 BFGS: 155 16:58:00 -775.409550 62.3955 BFGS: 156 16:58:00 -778.232790 62.5116 BFGS: 157 16:58:00 -781.103468 52.3777 BFGS: 158 16:58:00 -783.689417 42.2156 BFGS: 159 16:58:00 -787.084571 35.1817 BFGS: 160 16:58:01 -790.581246 30.1648 BFGS: 161 16:58:01 -793.186574 31.3809 BFGS: 162 16:58:01 -795.605480 31.7807 BFGS: 163 16:58:01 -797.926379 32.2399 BFGS: 164 16:58:01 -800.184457 32.4946 BFGS: 165 16:58:01 -801.764587 31.4523 BFGS: 166 16:58:01 -803.084320 29.4692 BFGS: 167 16:58:01 -804.228509 26.9190 BFGS: 168 16:58:01 -805.187099 24.0003 BFGS: 169 16:58:01 -805.963312 21.2064 BFGS: 170 16:58:01 -806.564935 18.8669 BFGS: 171 16:58:01 -807.027372 17.1025 BFGS: 172 16:58:01 -807.384432 15.8027 BFGS: 173 16:58:02 -807.668752 14.9366 BFGS: 174 16:58:02 -807.910068 14.4655 BFGS: 175 16:58:02 -808.096636 14.7022 BFGS: 176 16:58:02 -808.299810 15.7380 BFGS: 177 16:58:02 -808.446026 17.0369 BFGS: 178 16:58:02 -808.561952 18.7945 BFGS: 179 16:58:02 -808.620893 19.5508 BFGS: 180 16:58:02 -808.733624 21.2495 BFGS: 181 16:58:02 -808.840828 21.5984 BFGS: 182 16:58:02 -809.317079 22.6458 BFGS: 183 16:58:02 -810.062790 21.0767 BFGS: 184 16:58:02 -811.347731 16.9042 BFGS: 185 16:58:02 -812.519436 8.8985 BFGS: 186 16:58:03 -812.877300 6.5986 BFGS: 187 16:58:03 -812.947597 5.8358 BFGS: 188 16:58:03 -812.964609 5.7412 BFGS: 189 16:58:03 -812.972699 5.7486 BFGS: 190 16:58:03 -812.976202 5.7537 BFGS: 191 16:58:03 -812.980417 5.8724 BFGS: 192 16:58:03 -812.981465 5.9128 BFGS: 193 16:58:03 -812.989964 6.1277 BFGS: 194 16:58:03 -813.000538 6.2739 BFGS: 195 16:58:03 -813.032590 6.4417 BFGS: 196 16:58:03 -813.098706 6.3684 BFGS: 197 16:58:03 -813.229579 6.2405 BFGS: 198 16:58:03 -813.397022 5.7064 BFGS: 199 16:58:04 -813.513534 3.2759 BFGS: 200 16:58:04 -813.550741 2.1430 BFGS: 201 16:58:04 -813.557734 2.2124 BFGS: 202 16:58:04 -813.560710 2.3287 BFGS: 203 16:58:04 -813.561943 2.4201 BFGS: 204 16:58:04 -813.562615 2.5899 BFGS: 205 16:58:04 -813.562666 2.6077 BFGS: 206 16:58:04 -813.562938 2.6751 BFGS: 207 16:58:04 -813.563292 2.7215 BFGS: 208 16:58:04 -813.564530 2.8136 BFGS: 209 16:58:04 -813.567403 2.9242 BFGS: 210 16:58:04 -813.574925 3.0507 BFGS: 211 16:58:04 -813.592418 3.0959 BFGS: 212 16:58:05 -813.628169 2.8223 BFGS: 213 16:58:05 -813.679515 2.1074 BFGS: 214 16:58:05 -813.717749 1.2160 BFGS: 215 16:58:05 -813.729705 0.3306 BFGS: 216 16:58:05 -813.731389 0.0376 BFGS: 217 16:58:05 -813.731466 0.0118 BFGS: 218 16:58:05 -813.731468 0.0035 BFGS: 219 16:58:05 -813.731468 0.0007 BFGS: 220 16:58:05 -813.731468 0.0001 BFGS: 221 16:58:05 -813.731468 0.0000 BFGS: 222 16:58:05 -813.731468 0.0000 BFGS: 223 16:58:05 -813.731468 0.0000 BFGS: 224 16:58:05 -813.731468 0.0000 BFGS: 225 16:58:06 -813.731468 0.0000 BFGS: 226 16:58:06 -813.731468 0.0000 BFGS: 227 16:58:06 -813.731468 0.0000 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.