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 17:10:38 -285.892270 17.315458 BFGS: 1 17:10:39 -290.171447 16.231782 BFGS: 2 17:10:39 -292.492772 15.564074 BFGS: 3 17:10:39 -294.678306 15.382358 BFGS: 4 17:10:39 -296.790359 15.082533 BFGS: 5 17:10:40 -298.844672 14.659744 BFGS: 6 17:10:40 -300.850164 14.243458 BFGS: 7 17:10:40 -302.788252 13.894868 BFGS: 8 17:10:41 -304.656418 13.320701 BFGS: 9 17:10:41 -306.524879 12.897439 BFGS: 10 17:10:41 -308.394150 12.486712 BFGS: 11 17:10:41 -310.270722 12.068453 BFGS: 12 17:10:42 -312.174269 11.653857 BFGS: 13 17:10:42 -314.146774 11.254809 BFGS: 14 17:10:42 -316.218630 10.890344 BFGS: 15 17:10:43 -318.450190 10.568132 BFGS: 16 17:10:43 -320.903588 10.374627 BFGS: 17 17:10:43 -323.673273 10.284418 BFGS: 18 17:10:43 -326.847475 10.477622 BFGS: 19 17:10:44 -330.521661 10.780814 BFGS: 20 17:10:44 -334.814478 11.566022 BFGS: 21 17:10:44 -339.762557 12.423293 BFGS: 22 17:10:44 -345.465579 13.955619 BFGS: 23 17:10:45 -351.935797 15.306579 BFGS: 24 17:10:45 -358.097682 21.034223 BFGS: 25 17:10:45 -366.576701 19.074729 BFGS: 26 17:10:45 -374.088724 21.104910 BFGS: 27 17:10:45 -381.837798 23.162715 BFGS: 28 17:10:46 -389.541814 24.955419 BFGS: 29 17:10:46 -396.023027 26.297322 BFGS: 30 17:10:46 -401.071629 27.258534 BFGS: 31 17:10:46 -404.973109 28.079165 BFGS: 32 17:10:46 -408.296191 28.852770 BFGS: 33 17:10:46 -411.322656 29.642107 BFGS: 34 17:10:46 -414.203024 30.407077 BFGS: 35 17:10:47 -417.020837 31.181894 BFGS: 36 17:10:47 -419.820975 31.938023 BFGS: 37 17:10:47 -422.621110 32.696217 BFGS: 38 17:10:47 -425.424860 33.414358 BFGS: 39 17:10:47 -428.249864 34.119823 BFGS: 40 17:10:47 -431.044727 34.767112 BFGS: 41 17:10:48 -433.790311 35.371803 BFGS: 42 17:10:48 -436.443285 35.872493 BFGS: 43 17:10:48 -439.019993 36.314820 BFGS: 44 17:10:48 -441.520427 36.705418 BFGS: 45 17:10:48 -443.982262 37.072541 BFGS: 46 17:10:48 -446.432896 37.380649 BFGS: 47 17:10:48 -448.902346 37.654346 BFGS: 48 17:10:49 -451.346914 37.890966 BFGS: 49 17:10:49 -453.806111 38.100368 BFGS: 50 17:10:49 -456.264740 39.361855 BFGS: 51 17:10:50 -458.735441 41.221465 BFGS: 52 17:10:50 -461.222557 43.001056 BFGS: 53 17:10:50 -463.727496 44.686594 BFGS: 54 17:10:50 -466.262390 46.272914 BFGS: 55 17:10:50 -468.828663 47.744651 BFGS: 56 17:10:50 -471.431053 49.091886 BFGS: 57 17:10:51 -474.068798 50.303728 BFGS: 58 17:10:51 -476.744821 51.373856 BFGS: 59 17:10:51 -479.454874 52.293843 BFGS: 60 17:10:51 -482.203390 53.049072 BFGS: 61 17:10:52 -484.982917 53.619760 BFGS: 62 17:10:52 -487.801812 54.014188 BFGS: 63 17:10:52 -490.652809 54.213865 BFGS: 64 17:10:52 -493.526932 54.192951 BFGS: 65 17:10:53 -496.416929 53.939844 BFGS: 66 17:10:53 -499.309952 53.443334 BFGS: 67 17:10:53 -502.204387 53.494818 BFGS: 68 17:10:53 -505.085909 54.892740 BFGS: 69 17:10:53 -507.943118 56.144755 BFGS: 70 17:10:53 -510.751422 57.269155 BFGS: 71 17:10:53 -513.497053 58.190685 BFGS: 72 17:10:54 -516.156700 58.915344 BFGS: 73 17:10:54 -518.699599 59.369490 BFGS: 74 17:10:54 -521.070833 59.422283 BFGS: 75 17:10:55 -523.247456 59.009795 BFGS: 76 17:10:55 -525.367013 58.162669 BFGS: 77 17:10:55 -527.410008 57.619526 BFGS: 78 17:10:56 -529.384480 57.092488 BFGS: 79 17:10:56 -531.265901 56.644949 BFGS: 80 17:10:56 -533.058191 56.143852 BFGS: 81 17:10:57 -534.769848 55.572045 BFGS: 82 17:10:57 -536.408220 54.899995 BFGS: 83 17:10:57 -537.974761 54.121825 BFGS: 84 17:10:57 -539.478506 53.179630 BFGS: 85 17:10:58 -540.951985 52.079116 BFGS: 86 17:10:58 -542.452976 50.874246 BFGS: 87 17:10:58 -543.977937 49.651301 BFGS: 88 17:10:58 -545.493674 48.344218 BFGS: 89 17:10:58 -547.031995 46.981434 BFGS: 90 17:10:59 -548.570633 45.628605 BFGS: 91 17:10:59 -550.163245 44.313760 BFGS: 92 17:10:59 -551.876959 43.294251 BFGS: 93 17:10:59 -553.830198 42.800775 BFGS: 94 17:10:59 -556.172598 43.557802 BFGS: 95 17:10:59 -558.490658 44.275854 BFGS: 96 17:10:59 -560.802638 45.012031 BFGS: 97 17:10:59 -563.093431 45.740652 BFGS: 98 17:10:59 -565.359809 46.462861 BFGS: 99 17:10:59 -567.584973 47.195998 BFGS: 100 17:10:59 -569.765024 47.906416 BFGS: 101 17:11:00 -571.867504 48.722283 BFGS: 102 17:11:00 -573.895478 49.484991 BFGS: 103 17:11:00 -575.793836 50.546044 BFGS: 104 17:11:00 -577.642491 51.207579 BFGS: 105 17:11:00 -579.277196 53.170381 BFGS: 106 17:11:00 -581.050340 52.790180 BFGS: 107 17:11:00 -582.497613 55.436230 BFGS: 108 17:11:00 -584.156283 56.537721 BFGS: 109 17:11:00 -585.727627 57.994744 BFGS: 110 17:11:00 -587.463261 59.683690 BFGS: 111 17:11:00 -589.239282 60.347717 BFGS: 112 17:11:00 -591.204793 61.839519 BFGS: 113 17:11:00 -593.222869 61.477688 BFGS: 114 17:11:00 -595.529674 62.473849 BFGS: 115 17:11:00 -597.908915 60.497325 BFGS: 116 17:11:01 -601.001057 60.701695 BFGS: 117 17:11:01 -604.148072 56.015002 BFGS: 118 17:11:01 -610.913903 54.560525 BFGS: 119 17:11:01 -618.305651 51.849794 BFGS: 120 17:11:01 -625.417723 47.797620 BFGS: 121 17:11:01 -632.359235 47.857566 BFGS: 122 17:11:01 -638.952810 48.922010 BFGS: 123 17:11:01 -645.421033 49.249912 BFGS: 124 17:11:01 -651.842214 48.956673 BFGS: 125 17:11:01 -658.420374 47.885099 BFGS: 126 17:11:02 -665.369865 45.760133 BFGS: 127 17:11:02 -672.916158 42.009434 BFGS: 128 17:11:02 -679.923969 36.843794 BFGS: 129 17:11:02 -686.441802 32.479021 BFGS: 130 17:11:02 -692.315859 38.170873 BFGS: 131 17:11:02 -697.451737 43.388739 BFGS: 132 17:11:02 -702.505774 46.565630 BFGS: 133 17:11:02 -707.716120 45.626009 BFGS: 134 17:11:02 -713.233614 39.253884 BFGS: 135 17:11:02 -719.471814 37.868106 BFGS: 136 17:11:02 -727.733740 36.918884 BFGS: 137 17:11:02 -732.387692 35.511720 BFGS: 138 17:11:02 -736.054701 34.048144 BFGS: 139 17:11:02 -739.160178 32.509469 BFGS: 140 17:11:03 -741.906870 30.859613 BFGS: 141 17:11:03 -744.417602 29.078872 BFGS: 142 17:11:03 -746.757356 27.162492 BFGS: 143 17:11:03 -748.966592 25.103590 BFGS: 144 17:11:03 -751.069676 26.685292 BFGS: 145 17:11:03 -753.086323 28.513516 BFGS: 146 17:11:03 -755.019383 30.497431 BFGS: 147 17:11:03 -756.897786 32.665488 BFGS: 148 17:11:03 -758.745848 35.155330 BFGS: 149 17:11:03 -760.606652 38.055341 BFGS: 150 17:11:03 -762.553747 41.438077 BFGS: 151 17:11:03 -764.684447 45.383469 BFGS: 152 17:11:03 -767.096101 49.927924 BFGS: 153 17:11:04 -769.847287 54.832347 BFGS: 154 17:11:04 -772.611223 59.157819 BFGS: 155 17:11:04 -775.402841 62.406559 BFGS: 156 17:11:04 -778.226087 62.531529 BFGS: 157 17:11:04 -781.096842 52.402815 BFGS: 158 17:11:04 -783.682328 42.239973 BFGS: 159 17:11:04 -787.077731 35.206171 BFGS: 160 17:11:04 -790.574008 30.154279 BFGS: 161 17:11:04 -793.180956 31.375211 BFGS: 162 17:11:04 -795.600612 31.779319 BFGS: 163 17:11:04 -797.922254 32.241267 BFGS: 164 17:11:04 -800.180539 32.498446 BFGS: 165 17:11:04 -801.763846 31.466700 BFGS: 166 17:11:04 -803.083695 29.486619 BFGS: 167 17:11:04 -804.228254 26.939366 BFGS: 168 17:11:04 -805.187591 24.019518 BFGS: 169 17:11:04 -805.964887 21.220395 BFGS: 170 17:11:05 -806.567486 18.873467 BFGS: 171 17:11:05 -807.030612 17.103027 BFGS: 172 17:11:05 -807.388018 15.798832 BFGS: 173 17:11:05 -807.672428 14.930924 BFGS: 174 17:11:05 -807.913589 14.458383 BFGS: 175 17:11:05 -808.099972 14.695415 BFGS: 176 17:11:05 -808.302784 15.728006 BFGS: 177 17:11:05 -808.448910 17.029313 BFGS: 178 17:11:05 -808.564612 18.779126 BFGS: 179 17:11:05 -808.623610 19.544011 BFGS: 180 17:11:05 -808.734628 21.226310 BFGS: 181 17:11:05 -808.839898 21.585591 BFGS: 182 17:11:06 -809.313255 22.667264 BFGS: 183 17:11:06 -810.048661 21.137245 BFGS: 184 17:11:06 -811.323269 17.066986 BFGS: 185 17:11:06 -812.512315 9.023727 BFGS: 186 17:11:06 -812.879271 6.614986 BFGS: 187 17:11:06 -812.952312 5.824875 BFGS: 188 17:11:06 -812.969574 5.722037 BFGS: 189 17:11:06 -812.977678 5.722892 BFGS: 190 17:11:06 -812.981273 5.728730 BFGS: 191 17:11:06 -812.985016 5.846971 BFGS: 192 17:11:06 -812.985790 5.884292 BFGS: 193 17:11:06 -812.992647 6.050229 BFGS: 194 17:11:06 -813.001903 6.192811 BFGS: 195 17:11:06 -813.025585 6.331428 BFGS: 196 17:11:06 -813.079068 6.303358 BFGS: 197 17:11:07 -813.189119 5.952797 BFGS: 198 17:11:07 -813.349695 5.819379 BFGS: 199 17:11:07 -813.480417 3.676432 BFGS: 200 17:11:07 -813.529807 2.228725 BFGS: 201 17:11:07 -813.538146 2.347986 BFGS: 202 17:11:07 -813.540890 2.379276 BFGS: 203 17:11:07 -813.542880 2.512909 BFGS: 204 17:11:07 -813.543621 2.552648 BFGS: 205 17:11:07 -813.548802 2.738290 BFGS: 206 17:11:07 -813.557756 2.895521 BFGS: 207 17:11:07 -813.581092 3.009422 BFGS: 208 17:11:07 -813.623979 2.782601 BFGS: 209 17:11:07 -813.682598 1.882457 BFGS: 210 17:11:07 -813.720820 0.937070 BFGS: 211 17:11:08 -813.730380 0.241362 BFGS: 212 17:11:08 -813.731420 0.044228 BFGS: 213 17:11:08 -813.731467 0.008493 BFGS: 214 17:11:08 -813.731468 0.003235 BFGS: 215 17:11:08 -813.731468 0.000567 BFGS: 216 17:11:08 -813.731468 0.000093 BFGS: 217 17:11:08 -813.731468 0.000028 BFGS: 218 17:11:08 -813.731468 0.000005 BFGS: 219 17:11:08 -813.731468 0.000002 BFGS: 220 17:11:08 -813.731468 0.000000 BFGS: 221 17:11:08 -813.731468 0.000000 BFGS: 222 17:11:08 -813.731468 0.000000 BFGS: 223 17:11:08 -813.731468 0.000000 BFGS: 224 17:11:08 -813.731468 0.000000 Minimization converged after 224 steps. Maximum force component: 8.66725929143e-09 eV/Angstrom Maximum stress component: 2.0296804153304817e-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] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [6.63691324e-13 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.188335395833285, 8.660824823707481e-35, 0.0], [7.324508837913594e-35, 2.4598318012525633, 0.0], [0.0, 0.0, 2.4598318012596163]]) forces = [[-7.93495756e-09 -1.11052929e-43 -8.29537587e-09] [ 7.93495756e-09 1.55237211e-29 -8.29537587e-09] [ 7.93495756e-09 3.10474423e-29 8.29537587e-09] [-7.93495756e-09 -1.55237211e-29 8.29537587e-09] [-1.72601267e-09 7.76186057e-30 3.27122484e-09] [ 1.72601267e-09 -3.10474423e-29 3.27122484e-09] [ 1.72601267e-09 2.41562431e-44 -3.27122484e-09] [-1.72601267e-09 -3.10474423e-29 -3.27122484e-09] [ 4.16135712e-09 1.55237211e-29 -8.66725929e-09] [-4.16135712e-09 -3.10474423e-29 -8.66725929e-09] [-4.16135712e-09 -1.55237211e-29 8.66725929e-09] [ 4.16135712e-09 5.82398702e-44 8.66725929e-09] [-3.18066795e-09 -4.45147300e-44 4.29837201e-09] [ 3.18066795e-09 1.55237211e-29 4.29837201e-09] [ 3.18066795e-09 4.45147300e-44 -4.29837201e-09] [-3.18066795e-09 1.55237211e-29 -4.29837201e-09]] stress = [-6.42001103e-10 -2.02968042e-09 -8.21636492e-10 0.00000000e+00 0.00000000e+00 -1.03645673e-31] energy per atom = -50.85821677452479 =============================================== 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.