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 15:53:58 -61.017453 31.9499 BFGS: 1 15:53:58 -63.827345 24.4084 BFGS: 2 15:53:58 -65.941297 17.9284 BFGS: 3 15:53:58 -67.459086 12.3713 BFGS: 4 15:53:58 -68.468189 7.6161 BFGS: 5 15:53:58 -69.046342 3.5557 BFGS: 6 15:53:58 -69.262874 0.9898 BFGS: 7 15:53:58 -69.288285 1.0090 BFGS: 8 15:53:58 -69.332763 1.1912 BFGS: 9 15:53:58 -69.379168 1.7491 BFGS: 10 15:53:58 -69.427815 2.3221 BFGS: 11 15:53:58 -69.477894 2.8603 BFGS: 12 15:53:58 -69.529022 3.3621 BFGS: 13 15:53:58 -69.581084 3.8235 BFGS: 14 15:53:58 -69.634133 4.2445 BFGS: 15 15:53:58 -69.688910 4.6585 BFGS: 16 15:53:58 -69.750847 4.9942 BFGS: 17 15:53:58 -69.812511 5.3369 BFGS: 18 15:53:58 -69.872502 5.6944 BFGS: 19 15:53:58 -69.929276 6.1329 BFGS: 20 15:53:58 -69.993861 6.5226 BFGS: 21 15:53:58 -70.054590 6.9341 BFGS: 22 15:53:58 -70.155877 7.2326 BFGS: 23 15:53:58 -70.437651 7.0578 BFGS: 24 15:53:58 -70.726661 6.8882 BFGS: 25 15:53:58 -71.025050 6.7205 BFGS: 26 15:53:58 -71.333515 6.5553 BFGS: 27 15:53:58 -71.653913 6.4473 BFGS: 28 15:53:58 -71.996316 6.2558 BFGS: 29 15:53:59 -72.342813 6.1001 BFGS: 30 15:53:59 -72.702058 5.9554 BFGS: 31 15:53:59 -73.076202 5.8197 BFGS: 32 15:53:59 -73.466760 5.6937 BFGS: 33 15:53:59 -73.875301 5.5783 BFGS: 34 15:53:59 -74.303536 5.4746 BFGS: 35 15:53:59 -74.753327 5.3832 BFGS: 36 15:53:59 -75.226694 5.3052 BFGS: 37 15:53:59 -75.725812 5.4009 BFGS: 38 15:53:59 -76.253021 5.7263 BFGS: 39 15:53:59 -76.810828 6.0774 BFGS: 40 15:53:59 -77.401918 6.4570 BFGS: 41 15:53:59 -78.029939 6.8957 BFGS: 42 15:53:59 -78.698539 7.3434 BFGS: 43 15:53:59 -79.409986 7.8889 BFGS: 44 15:53:59 -80.173524 8.4117 BFGS: 45 15:53:59 -80.983452 8.9864 BFGS: 46 15:53:59 -81.847137 9.6114 BFGS: 47 15:53:59 -82.768960 10.2910 BFGS: 48 15:53:59 -83.753393 11.0300 BFGS: 49 15:53:59 -84.813790 11.9843 BFGS: 50 15:53:59 -85.956241 13.0520 BFGS: 51 15:53:59 -87.175216 14.0325 BFGS: 52 15:53:59 -88.478028 15.0971 BFGS: 53 15:53:59 -89.870473 16.2512 BFGS: 54 15:53:59 -91.359265 17.5248 BFGS: 55 15:53:59 -92.957262 18.8677 BFGS: 56 15:53:59 -94.661068 20.3246 BFGS: 57 15:54:00 -96.480634 21.9867 BFGS: 58 15:54:00 -98.426959 23.8301 BFGS: 59 15:54:00 -100.502357 25.6483 BFGS: 60 15:54:00 -102.712393 27.5919 BFGS: 61 15:54:00 -105.064461 29.6611 BFGS: 62 15:54:00 -107.566881 31.9264 BFGS: 63 15:54:00 -110.235219 34.2365 BFGS: 64 15:54:00 -113.060808 36.6858 BFGS: 65 15:54:00 -116.054104 39.3554 BFGS: 66 15:54:00 -119.231051 42.1927 BFGS: 67 15:54:00 -122.595629 45.2738 BFGS: 68 15:54:00 -126.135966 48.2063 BFGS: 69 15:54:00 -129.859526 51.3723 BFGS: 70 15:54:00 -133.765274 54.5255 BFGS: 71 15:54:00 -137.850161 57.7693 BFGS: 72 15:54:00 -142.111050 61.0931 BFGS: 73 15:54:00 -146.545542 64.5834 BFGS: 74 15:54:00 -151.147270 68.3083 BFGS: 75 15:54:00 -155.909964 71.8562 BFGS: 76 15:54:01 -160.818004 75.5582 BFGS: 77 15:54:01 -165.867394 79.2570 BFGS: 78 15:54:01 -171.058285 83.5483 BFGS: 79 15:54:01 -176.387220 87.4520 BFGS: 80 15:54:01 -181.850245 91.8275 BFGS: 81 15:54:01 -187.462851 95.9570 BFGS: 82 15:54:01 -193.249444 99.9362 BFGS: 83 15:54:01 -199.236419 102.6135 BFGS: 84 15:54:01 -205.246733 104.9948 BFGS: 85 15:54:01 -211.235172 107.3243 BFGS: 86 15:54:01 -217.151678 109.4182 BFGS: 87 15:54:01 -222.978630 111.5205 BFGS: 88 15:54:01 -228.685587 112.7362 BFGS: 89 15:54:01 -234.281361 113.8508 BFGS: 90 15:54:01 -239.738287 112.9509 BFGS: 91 15:54:02 -245.082174 110.1501 BFGS: 92 15:54:02 -250.285903 102.3289 BFGS: 93 15:54:02 -255.371335 87.0852 BFGS: 94 15:54:02 -260.439837 91.1365 BFGS: 95 15:54:02 -265.980376 99.1670 BFGS: 96 15:54:02 -273.008477 101.6470 BFGS: 97 15:54:02 -279.215480 94.3454 BFGS: 98 15:54:02 -285.375634 79.6825 BFGS: 99 15:54:02 -290.987098 59.0605 BFGS: 100 15:54:02 -294.662170 41.1517 BFGS: 101 15:54:02 -297.690036 27.7989 BFGS: 102 15:54:02 -300.522314 31.9893 BFGS: 103 15:54:02 -303.002140 22.6239 BFGS: 104 15:54:03 -304.130899 3.1619 BFGS: 105 15:54:03 -304.185396 5.0719 BFGS: 106 15:54:03 -304.205820 0.9966 BFGS: 107 15:54:03 -304.206184 0.1978 BFGS: 108 15:54:03 -304.206194 0.0029 BFGS: 109 15:54:03 -304.206194 0.0000 BFGS: 110 15:54:03 -304.206194 0.0000 BFGS: 111 15:54:03 -304.206194 0.0000 Minimization converged after 111 steps. Maximum force component: 8.316538174993111e-10 eV/Angstrom Maximum stress component: 6.032596075639597e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.82593473e-30 1.23195917e-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, 1.5263347710807955e-17, -4.1722339091605515e-15], [-1.183023769275312, 2.049057274946482, -1.4421495958559826e-14], [-1.956906453442312e-14, -1.0420450966423678e-13, 2.8978045883105685]]) forces = [[ 5.61614644e-24 2.99060924e-23 -8.31653817e-10] [-5.61625926e-24 -2.99061498e-23 8.31653817e-10] [ 5.61615971e-24 2.99060464e-23 -8.31653817e-10] [-5.61621944e-24 -2.99061498e-23 8.31653817e-10] [ 5.61613980e-24 2.99060809e-23 -8.31653817e-10] [-5.61625926e-24 -2.99061498e-23 8.31653817e-10]] stress = [ 3.44623983e-10 3.44623983e-10 6.03259608e-10 1.72517530e-23 3.39295715e-24 -1.32213965e-25] energy per atom = -50.70103236684201 =============================================== 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.