element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:00:26 -61.017453 31.949892 BFGS: 1 15:00:26 -63.827345 24.408432 BFGS: 2 15:00:26 -65.941297 17.928435 BFGS: 3 15:00:26 -67.459086 12.371321 BFGS: 4 15:00:26 -68.468189 7.616110 BFGS: 5 15:00:26 -69.046342 3.555677 BFGS: 6 15:00:26 -69.262874 0.989842 BFGS: 7 15:00:26 -69.288285 1.008953 BFGS: 8 15:00:26 -69.332763 1.191227 BFGS: 9 15:00:26 -69.379168 1.749140 BFGS: 10 15:00:26 -69.427815 2.322067 BFGS: 11 15:00:26 -69.477894 2.860310 BFGS: 12 15:00:26 -69.529022 3.362144 BFGS: 13 15:00:26 -69.581084 3.823534 BFGS: 14 15:00:26 -69.634133 4.244452 BFGS: 15 15:00:26 -69.688910 4.658452 BFGS: 16 15:00:26 -69.750847 4.994186 BFGS: 17 15:00:26 -69.812511 5.336912 BFGS: 18 15:00:26 -69.872502 5.694365 BFGS: 19 15:00:26 -69.929276 6.132890 BFGS: 20 15:00:26 -69.993861 6.522570 BFGS: 21 15:00:27 -70.054590 6.934083 BFGS: 22 15:00:27 -70.155877 7.232575 BFGS: 23 15:00:27 -70.437651 7.057750 BFGS: 24 15:00:27 -70.726661 6.888241 BFGS: 25 15:00:27 -71.025050 6.720515 BFGS: 26 15:00:27 -71.333515 6.555314 BFGS: 27 15:00:27 -71.653913 6.447267 BFGS: 28 15:00:27 -71.996316 6.255800 BFGS: 29 15:00:27 -72.342813 6.100078 BFGS: 30 15:00:27 -72.702058 5.955420 BFGS: 31 15:00:27 -73.076202 5.819732 BFGS: 32 15:00:27 -73.466760 5.693707 BFGS: 33 15:00:27 -73.875301 5.578330 BFGS: 34 15:00:27 -74.303536 5.474550 BFGS: 35 15:00:27 -74.753327 5.383233 BFGS: 36 15:00:27 -75.226694 5.305159 BFGS: 37 15:00:27 -75.725812 5.400940 BFGS: 38 15:00:27 -76.253021 5.726291 BFGS: 39 15:00:27 -76.810828 6.077448 BFGS: 40 15:00:27 -77.401918 6.457001 BFGS: 41 15:00:27 -78.029939 6.895669 BFGS: 42 15:00:27 -78.698539 7.343377 BFGS: 43 15:00:27 -79.409986 7.888926 BFGS: 44 15:00:27 -80.173524 8.411729 BFGS: 45 15:00:27 -80.983452 8.986374 BFGS: 46 15:00:27 -81.847137 9.611369 BFGS: 47 15:00:27 -82.768960 10.290962 BFGS: 48 15:00:27 -83.753393 11.029984 BFGS: 49 15:00:27 -84.813790 11.984337 BFGS: 50 15:00:27 -85.956241 13.052035 BFGS: 51 15:00:28 -87.175216 14.032546 BFGS: 52 15:00:28 -88.478028 15.097063 BFGS: 53 15:00:28 -89.870473 16.251197 BFGS: 54 15:00:28 -91.359265 17.524759 BFGS: 55 15:00:28 -92.957262 18.867712 BFGS: 56 15:00:28 -94.661068 20.324628 BFGS: 57 15:00:28 -96.480634 21.986742 BFGS: 58 15:00:28 -98.426959 23.830073 BFGS: 59 15:00:28 -100.502357 25.648329 BFGS: 60 15:00:28 -102.712393 27.591923 BFGS: 61 15:00:28 -105.064461 29.661145 BFGS: 62 15:00:28 -107.566881 31.926448 BFGS: 63 15:00:28 -110.235219 34.236507 BFGS: 64 15:00:28 -113.060808 36.685776 BFGS: 65 15:00:28 -116.054104 39.355360 BFGS: 66 15:00:28 -119.231051 42.192680 BFGS: 67 15:00:28 -122.595629 45.273799 BFGS: 68 15:00:28 -126.135966 48.206341 BFGS: 69 15:00:28 -129.859526 51.372325 BFGS: 70 15:00:28 -133.765274 54.525480 BFGS: 71 15:00:28 -137.850161 57.769329 BFGS: 72 15:00:28 -142.111050 61.093076 BFGS: 73 15:00:28 -146.545542 64.583406 BFGS: 74 15:00:29 -151.147270 68.308343 BFGS: 75 15:00:29 -155.909964 71.856229 BFGS: 76 15:00:29 -160.818004 75.558247 BFGS: 77 15:00:29 -165.867394 79.257023 BFGS: 78 15:00:29 -171.058285 83.548271 BFGS: 79 15:00:29 -176.387220 87.452030 BFGS: 80 15:00:29 -181.850245 91.827519 BFGS: 81 15:00:29 -187.462851 95.957028 BFGS: 82 15:00:29 -193.249444 99.936173 BFGS: 83 15:00:29 -199.236419 102.613453 BFGS: 84 15:00:29 -205.246733 104.994757 BFGS: 85 15:00:29 -211.235172 107.324253 BFGS: 86 15:00:29 -217.151678 109.418201 BFGS: 87 15:00:29 -222.978630 111.520455 BFGS: 88 15:00:29 -228.685587 112.736184 BFGS: 89 15:00:30 -234.281361 113.850828 BFGS: 90 15:00:30 -239.738287 112.950927 BFGS: 91 15:00:30 -245.082174 110.150093 BFGS: 92 15:00:30 -250.285903 102.328856 BFGS: 93 15:00:30 -255.371335 87.085161 BFGS: 94 15:00:30 -260.439837 91.136531 BFGS: 95 15:00:30 -265.980376 99.166952 BFGS: 96 15:00:30 -273.008477 101.646966 BFGS: 97 15:00:30 -279.215480 94.345392 BFGS: 98 15:00:30 -285.375634 79.682473 BFGS: 99 15:00:30 -290.987098 59.060460 BFGS: 100 15:00:30 -294.662169 41.151668 BFGS: 101 15:00:31 -297.690036 27.798853 BFGS: 102 15:00:31 -300.522314 31.989289 BFGS: 103 15:00:31 -303.002140 22.623936 BFGS: 104 15:00:31 -304.130899 3.161907 BFGS: 105 15:00:31 -304.185396 5.071937 BFGS: 106 15:00:31 -304.205820 0.996622 BFGS: 107 15:00:31 -304.206184 0.197817 BFGS: 108 15:00:31 -304.206194 0.002924 BFGS: 109 15:00:31 -304.206194 0.000015 BFGS: 110 15:00:31 -304.206194 0.000001 BFGS: 111 15:00:31 -304.206194 0.000000 Minimization converged after 111 steps. Maximum force component: 8.318308440423306e-10 eV/Angstrom Maximum stress component: 6.031721179399624e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.00096682e-29 2.00193365e-29 2.50000000e-01] [0.00000000e+00 1.00000000e+00 7.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-01]] cellpar = Cell([[2.366047538550624, 1.9015640813201727e-17, -4.498957529907323e-15], [-1.183023769275312, 2.049057274946483, -1.45489131120487e-14], [-2.0273227881998934e-14, -1.0397902249981879e-13, 2.8978045883105676]]) forces = [[ 5.81962853e-24 2.98477424e-23 -8.31830844e-10] [-5.81952899e-24 -2.98477309e-23 8.31830844e-10] [ 5.81958208e-24 2.98477309e-23 -8.31830844e-10] [-5.81952235e-24 -2.98477194e-23 8.31830844e-10] [ 5.81957212e-24 2.98477596e-23 -8.31830844e-10] [-5.81955221e-24 -2.98477136e-23 8.31830844e-10]] stress = [3.44731786e-10 3.44731786e-10 6.03172118e-10 1.73139878e-23 3.55896456e-24 2.92485066e-26] energy per atom = -50.70103236684202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.