element(s): ['B', 'C'] AFLOW prototype label: AB7_oP8_25_a_bcdef Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1245', '0.49076007', '0.71878232', '0.34398855', '0.63805088', '0.35539998', '0.59810497', '0.25846126', '0.10141967', '0.25424919', '0.85810814'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.34398855] [0. 0.5 0.63805088] [0.5 0. 0.35539998] [0.5 0.5 0.59810497] [0.25846126 0. 0.10141967] [0.25424919 0.5 0.85810814]] spacegroup = 25 cell = [[5.1245, 0, 0], [0, 2.5149, 0], [0, 0, 3.6834]] ========================================= Step Time Energy fmax BFGS: 0 13:04:07 -133.451361 15.139210 BFGS: 1 13:04:08 -136.034094 14.234543 BFGS: 2 13:04:08 -138.149233 13.227060 BFGS: 3 13:04:09 -139.972463 12.230358 BFGS: 4 13:04:09 -141.533878 11.168667 BFGS: 5 13:04:10 -142.938661 10.250617 BFGS: 6 13:04:10 -144.007113 7.594124 BFGS: 7 13:04:11 -144.875168 6.068867 BFGS: 8 13:04:12 -145.445415 4.522430 BFGS: 9 13:04:12 -145.770870 3.007256 BFGS: 10 13:04:13 -146.038375 2.517403 BFGS: 11 13:04:13 -146.355595 3.737844 BFGS: 12 13:04:14 -146.566710 5.356996 BFGS: 13 13:04:14 -147.726920 11.458831 BFGS: 14 13:04:15 -148.391329 18.197882 BFGS: 15 13:04:16 -150.570025 12.597177 BFGS: 16 13:04:16 -152.620834 16.437815 BFGS: 17 13:04:17 -154.334117 23.763468 BFGS: 18 13:04:17 -157.275200 15.537046 BFGS: 19 13:04:18 -160.844367 24.406027 BFGS: 20 13:04:18 -166.607095 20.075962 BFGS: 21 13:04:19 -171.096377 26.510912 BFGS: 22 13:04:19 -176.435962 23.786298 BFGS: 23 13:04:20 -181.501319 24.707402 BFGS: 24 13:04:20 -185.574382 26.644160 BFGS: 25 13:04:21 -188.887564 28.689259 BFGS: 26 13:04:22 -191.982141 30.114163 BFGS: 27 13:04:22 -195.024257 31.618990 BFGS: 28 13:04:23 -198.106669 33.868299 BFGS: 29 13:04:23 -201.239673 35.405854 BFGS: 30 13:04:24 -204.485957 36.721993 BFGS: 31 13:04:24 -207.909042 37.686769 BFGS: 32 13:04:25 -210.912536 38.463122 BFGS: 33 13:04:25 -213.649269 39.062203 BFGS: 34 13:04:26 -216.217198 39.605616 BFGS: 35 13:04:26 -218.648294 40.184901 BFGS: 36 13:04:27 -221.018183 40.591328 BFGS: 37 13:04:28 -223.324697 41.062014 BFGS: 38 13:04:28 -225.586002 41.454292 BFGS: 39 13:04:29 -227.804615 41.788731 BFGS: 40 13:04:29 -229.956418 42.108717 BFGS: 41 13:04:30 -232.051151 42.276462 BFGS: 42 13:04:31 -234.059218 42.433124 BFGS: 43 13:04:31 -235.994209 42.470206 BFGS: 44 13:04:32 -237.850739 42.446492 BFGS: 45 13:04:32 -239.646226 42.271270 BFGS: 46 13:04:33 -241.384930 42.116686 BFGS: 47 13:04:34 -243.180100 41.780443 BFGS: 48 13:04:34 -245.194816 40.927009 BFGS: 49 13:04:35 -247.362802 39.631747 BFGS: 50 13:04:35 -249.795515 36.466081 BFGS: 51 13:04:36 -252.007725 33.039974 BFGS: 52 13:04:37 -254.054498 27.782367 BFGS: 53 13:04:37 -255.712217 26.116601 BFGS: 54 13:04:38 -257.165591 24.720968 BFGS: 55 13:04:39 -258.486610 23.228509 BFGS: 56 13:04:39 -259.821559 20.091517 BFGS: 57 13:04:40 -261.291551 17.787660 BFGS: 58 13:04:41 -262.814874 18.434860 BFGS: 59 13:04:41 -264.398923 21.277301 BFGS: 60 13:04:42 -265.999525 27.331480 BFGS: 61 13:04:43 -267.625346 34.248575 BFGS: 62 13:04:44 -269.248213 40.861241 BFGS: 63 13:04:44 -270.889543 48.315822 BFGS: 64 13:04:45 -272.520491 55.350620 BFGS: 65 13:04:46 -274.169452 63.398102 BFGS: 66 13:04:47 -275.800724 70.649776 BFGS: 67 13:04:48 -277.447308 79.343865 BFGS: 68 13:04:49 -279.084669 86.565167 BFGS: 69 13:04:49 -280.733236 95.870094 BFGS: 70 13:04:50 -282.379451 102.748471 BFGS: 71 13:04:51 -284.035981 112.450893 BFGS: 72 13:04:52 -285.714432 118.695794 BFGS: 73 13:04:52 -287.414273 128.299633 BFGS: 74 13:04:53 -289.171485 133.626186 BFGS: 75 13:04:54 -290.988143 141.697814 BFGS: 76 13:04:55 -292.937140 145.562666 BFGS: 77 13:04:56 -295.034143 149.641737 BFGS: 78 13:04:56 -297.474912 149.255242 BFGS: 79 13:04:57 -300.258211 144.373323 BFGS: 80 13:04:58 -302.685473 135.890987 BFGS: 81 13:04:59 -304.801511 125.541211 BFGS: 82 13:04:59 -306.612988 116.051581 BFGS: 83 13:05:00 -308.255937 107.676936 BFGS: 84 13:05:01 -309.804226 100.462006 BFGS: 85 13:05:02 -311.313400 94.279925 BFGS: 86 13:05:02 -312.823516 88.746932 BFGS: 87 13:05:03 -314.354058 83.824907 BFGS: 88 13:05:04 -315.919205 79.336404 BFGS: 89 13:05:05 -317.532416 75.270598 BFGS: 90 13:05:06 -319.193090 71.636010 BFGS: 91 13:05:06 -320.941819 68.260610 BFGS: 92 13:05:07 -322.770803 65.412555 BFGS: 93 13:05:08 -324.664801 62.934872 BFGS: 94 13:05:09 -326.498343 61.258098 BFGS: 95 13:05:10 -328.308062 60.079188 BFGS: 96 13:05:10 -330.076551 59.547017 BFGS: 97 13:05:11 -331.843944 59.454479 BFGS: 98 13:05:12 -333.599089 59.805645 BFGS: 99 13:05:13 -335.389014 60.357024 BFGS: 100 13:05:14 -337.202674 61.111901 BFGS: 101 13:05:14 -339.082144 61.847056 BFGS: 102 13:05:15 -340.998639 62.564789 BFGS: 103 13:05:16 -343.002974 62.998606 BFGS: 104 13:05:17 -345.030876 63.243785 BFGS: 105 13:05:17 -347.144609 62.929703 BFGS: 106 13:05:18 -349.246730 62.257367 BFGS: 107 13:05:19 -351.415579 60.728903 BFGS: 108 13:05:20 -353.505772 58.719337 BFGS: 109 13:05:20 -355.623020 55.496113 BFGS: 110 13:05:21 -357.542875 52.110357 BFGS: 111 13:05:22 -359.474816 46.384860 BFGS: 112 13:05:23 -361.005810 40.500181 BFGS: 113 13:05:24 -362.488572 29.439671 BFGS: 114 13:05:25 -363.146517 28.716614 BFGS: 115 13:05:25 -363.974922 28.625256 BFGS: 116 13:05:26 -364.564351 30.164643 BFGS: 117 13:05:27 -364.724637 34.267642 BFGS: 118 13:05:28 -364.833770 37.102001 BFGS: 119 13:05:29 -365.145265 42.824487 BFGS: 120 13:05:29 -365.785802 50.292974 BFGS: 121 13:05:30 -366.825527 56.202419 BFGS: 122 13:05:31 -368.128159 57.983826 BFGS: 123 13:05:32 -369.789413 54.303785 BFGS: 124 13:05:33 -372.259594 40.905420 BFGS: 125 13:05:33 -375.171328 23.229900 BFGS: 126 13:05:34 -376.996085 19.662180 BFGS: 127 13:05:35 -378.197380 17.264008 BFGS: 128 13:05:36 -378.931032 17.032472 BFGS: 129 13:05:37 -379.462932 21.095290 BFGS: 130 13:05:38 -379.678009 20.018541 BFGS: 131 13:05:38 -380.081614 20.636106 BFGS: 132 13:05:39 -380.251651 20.005304 BFGS: 133 13:05:40 -381.013420 17.029647 BFGS: 134 13:05:41 -381.883766 13.097623 BFGS: 135 13:05:42 -382.561959 9.750292 BFGS: 136 13:05:42 -382.928427 4.070860 BFGS: 137 13:05:43 -383.056847 2.431314 BFGS: 138 13:05:44 -383.070530 0.736635 BFGS: 139 13:05:45 -383.071986 0.174316 BFGS: 140 13:05:46 -383.072154 0.110917 BFGS: 141 13:05:47 -383.072174 0.010654 BFGS: 142 13:05:48 -383.072174 0.003133 BFGS: 143 13:05:48 -383.072174 0.001127 BFGS: 144 13:05:49 -383.072174 0.000336 BFGS: 145 13:05:50 -383.072174 0.000116 BFGS: 146 13:05:51 -383.072174 0.000015 BFGS: 147 13:05:52 -383.072174 0.000002 BFGS: 148 13:05:52 -383.072174 0.000000 BFGS: 149 13:05:53 -383.072174 0.000000 BFGS: 150 13:05:54 -383.072174 0.000000 BFGS: 151 13:05:55 -383.072174 0.000000 Minimization converged after 151 steps. Maximum force component: 7.4347680624822784e-09 eV/Angstrom Maximum stress component: 1.6211056210064362e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.67380116e-01] [0.00000000e+00 5.00000000e-01 6.64039766e-02] [5.00000000e-01 0.00000000e+00 8.98740658e-01] [5.00000000e-01 5.00000000e-01 3.96691769e-01] [2.53355137e-01 0.00000000e+00 2.28945462e-01] [7.46644863e-01 1.83753287e-34 2.28945462e-01] [2.56737997e-01 5.00000000e-01 7.33746283e-01] [7.43262003e-01 5.00000000e-01 7.33746283e-01]] cellpar = Cell([4.897528275673252, 1.5046090356730182, 2.6005978491435666]) forces = [[ 0.00000000e+00 0.00000000e+00 1.84414384e-09] [ 0.00000000e+00 0.00000000e+00 -5.53162337e-09] [ 0.00000000e+00 0.00000000e+00 3.21341255e-09] [ 0.00000000e+00 0.00000000e+00 -6.97916997e-10] [ 1.18762279e-09 0.00000000e+00 7.43476806e-09] [-1.18762279e-09 0.00000000e+00 7.43476806e-09] [-5.12831699e-09 0.00000000e+00 -6.84880533e-09] [ 5.12831699e-09 0.00000000e+00 -6.84880533e-09]] stress = [-1.35925563e-09 -1.62110562e-09 -1.64876752e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.88402175683141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0