element(s): ['C', 'N'] AFLOW prototype label: A11B4_tP15_111_abcmn_n Parameter names: ['a', 'c/a', '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: ['3.5402', '1.9769787', '0.75672018', '0.25529038', '0.62795568', '0.23666293', '0.12490625'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.5 ] [0. 0.5 0.75672018] [0.25529038 0.25529038 0.62795568] [0.23666293 0.23666293 0.12490625]] spacegroup = 111 cell = [[3.5402, 0, 0], [0, 3.5402, 0], [0, 0, 6.9989]] ========================================= Step Time Energy fmax BFGS: 0 13:34:47 -279.279552 15.6467 BFGS: 1 13:34:47 -282.346057 14.8529 BFGS: 2 13:34:47 -284.775732 13.9520 BFGS: 3 13:34:47 -286.941190 13.0880 BFGS: 4 13:34:47 -288.947334 12.3339 BFGS: 5 13:34:47 -290.733018 11.4829 BFGS: 6 13:34:47 -292.371480 10.8070 BFGS: 7 13:34:47 -293.909520 10.1650 BFGS: 8 13:34:47 -295.397244 9.5927 BFGS: 9 13:34:47 -296.897110 9.1096 BFGS: 10 13:34:47 -298.377262 8.5507 BFGS: 11 13:34:47 -299.991199 8.4932 BFGS: 12 13:34:47 -301.967054 8.4250 BFGS: 13 13:34:47 -303.865111 9.4750 BFGS: 14 13:34:47 -306.233870 11.8406 BFGS: 15 13:34:47 -309.681513 13.5198 BFGS: 16 13:34:48 -314.190245 15.0707 BFGS: 17 13:34:48 -319.409098 16.8528 BFGS: 18 13:34:48 -325.385587 19.0150 BFGS: 19 13:34:48 -332.295377 21.7332 BFGS: 20 13:34:48 -340.197413 24.9192 BFGS: 21 13:34:48 -349.157817 28.0441 BFGS: 22 13:34:48 -359.071258 29.4153 BFGS: 23 13:34:48 -369.628442 25.0135 BFGS: 24 13:34:48 -377.440435 25.0109 BFGS: 25 13:34:48 -382.509680 24.3804 BFGS: 26 13:34:48 -386.708312 23.6505 BFGS: 27 13:34:48 -390.525727 22.8535 BFGS: 28 13:34:48 -394.141080 21.9189 BFGS: 29 13:34:48 -397.636516 20.8401 BFGS: 30 13:34:48 -401.075608 19.5498 BFGS: 31 13:34:48 -404.494821 17.9523 BFGS: 32 13:34:48 -407.934064 16.0052 BFGS: 33 13:34:48 -410.581183 15.3339 BFGS: 34 13:34:48 -412.601791 14.8050 BFGS: 35 13:34:49 -414.206540 14.4725 BFGS: 36 13:34:49 -415.554083 14.2471 BFGS: 37 13:34:49 -416.765662 14.1519 BFGS: 38 13:34:49 -417.919784 14.1516 BFGS: 39 13:34:49 -419.064843 14.1830 BFGS: 40 13:34:49 -420.203297 14.2096 BFGS: 41 13:34:49 -421.280222 13.8144 BFGS: 42 13:34:49 -422.289927 13.3015 BFGS: 43 13:34:49 -423.290858 12.9224 BFGS: 44 13:34:49 -424.263216 12.5178 BFGS: 45 13:34:49 -425.357499 12.5149 BFGS: 46 13:34:49 -426.450171 12.4609 BFGS: 47 13:34:49 -427.577827 12.4707 BFGS: 48 13:34:49 -429.176197 14.4547 BFGS: 49 13:34:49 -431.037526 18.9221 BFGS: 50 13:34:49 -433.272664 24.4680 BFGS: 51 13:34:49 -435.173040 33.5759 BFGS: 52 13:34:50 -436.526094 40.8727 BFGS: 53 13:34:50 -437.892323 39.4173 BFGS: 54 13:34:50 -440.153841 41.0251 BFGS: 55 13:34:51 -443.268495 35.7155 BFGS: 56 13:34:52 -446.490382 34.4997 BFGS: 57 13:34:52 -449.838094 32.5429 BFGS: 58 13:34:53 -452.710926 29.1016 BFGS: 59 13:34:53 -455.287346 24.7948 BFGS: 60 13:34:53 -457.503607 21.1531 BFGS: 61 13:34:54 -459.432034 17.7282 BFGS: 62 13:34:54 -461.080149 18.6511 BFGS: 63 13:34:54 -462.478453 19.5490 BFGS: 64 13:34:54 -463.643849 20.4007 BFGS: 65 13:34:54 -464.597208 21.2164 BFGS: 66 13:34:54 -465.359337 21.9761 BFGS: 67 13:34:55 -465.949136 22.6794 BFGS: 68 13:34:55 -466.390844 23.2808 BFGS: 69 13:34:56 -466.711231 23.8107 BFGS: 70 13:34:56 -466.940576 24.2106 BFGS: 71 13:34:57 -467.107849 24.4689 BFGS: 72 13:34:58 -467.226244 24.5616 BFGS: 73 13:34:58 -467.312557 24.4396 BFGS: 74 13:34:59 -467.442982 23.9956 BFGS: 75 13:34:59 -467.614743 23.2959 BFGS: 76 13:35:00 -467.787250 22.4096 BFGS: 77 13:35:00 -467.956652 21.3772 BFGS: 78 13:35:01 -468.124054 20.2123 BFGS: 79 13:35:01 -468.298346 21.2484 BFGS: 80 13:35:02 -468.503324 24.5703 BFGS: 81 13:35:02 -468.744128 28.1435 BFGS: 82 13:35:03 -469.027983 31.8867 BFGS: 83 13:35:04 -469.338753 35.6108 BFGS: 84 13:35:05 -469.617028 39.4368 BFGS: 85 13:35:06 -470.143320 41.5364 BFGS: 86 13:35:06 -471.888775 47.4733 BFGS: 87 13:35:07 -473.268609 52.8854 BFGS: 88 13:35:07 -476.161629 45.3286 BFGS: 89 13:35:08 -479.231774 38.7616 BFGS: 90 13:35:08 -481.147179 27.6490 BFGS: 91 13:35:09 -482.224790 23.0352 BFGS: 92 13:35:09 -482.690022 21.7946 BFGS: 93 13:35:09 -483.191602 18.8077 BFGS: 94 13:35:10 -483.345924 17.4074 BFGS: 95 13:35:10 -483.449633 19.0238 BFGS: 96 13:35:10 -483.675173 25.2508 BFGS: 97 13:35:11 -484.013867 32.5130 BFGS: 98 13:35:11 -484.503183 37.6013 BFGS: 99 13:35:12 -485.085140 40.4971 BFGS: 100 13:35:12 -485.738497 41.3488 BFGS: 101 13:35:12 -486.428113 40.0472 BFGS: 102 13:35:13 -487.106965 36.2434 BFGS: 103 13:35:13 -487.752270 28.8270 BFGS: 104 13:35:14 -488.299578 17.2192 BFGS: 105 13:35:14 -488.479716 17.4427 BFGS: 106 13:35:14 -488.568259 17.3561 BFGS: 107 13:35:15 -488.597246 17.0525 BFGS: 108 13:35:15 -488.604508 16.8404 BFGS: 109 13:35:16 -488.607617 16.7082 BFGS: 110 13:35:16 -488.608831 16.6305 BFGS: 111 13:35:17 -488.609300 16.5852 BFGS: 112 13:35:17 -488.609489 16.5600 BFGS: 113 13:35:17 -488.609559 16.5470 BFGS: 114 13:35:18 -488.609587 16.5431 BFGS: 115 13:35:18 -488.609599 16.5393 BFGS: 116 13:35:19 -488.609602 16.5385 BFGS: 117 13:35:19 -488.609633 16.5317 BFGS: 118 13:35:20 -488.609699 16.5249 BFGS: 119 13:35:20 -488.608400 16.4459 BFGS: 120 13:35:20 -488.609954 16.5046 BFGS: 121 13:35:21 -488.610112 16.5069 BFGS: 122 13:35:21 -488.615339 16.5504 BFGS: 123 13:35:21 -488.624341 16.5977 BFGS: 124 13:35:22 -488.647523 16.6522 BFGS: 125 13:35:22 -488.717015 16.7216 BFGS: 126 13:35:22 -488.873400 16.7319 BFGS: 127 13:35:22 -489.179110 16.6292 BFGS: 128 13:35:23 -489.542441 16.4289 BFGS: 129 13:35:24 -489.957989 16.1414 BFGS: 130 13:35:25 -490.413771 15.7809 BFGS: 131 13:35:25 -490.899030 15.3583 BFGS: 132 13:35:25 -491.404817 14.8743 BFGS: 133 13:35:26 -491.924009 14.3901 BFGS: 134 13:35:26 -492.445775 13.7969 BFGS: 135 13:35:27 -492.967350 13.1385 BFGS: 136 13:35:28 -493.481752 12.4197 BFGS: 137 13:35:29 -493.982835 11.6386 BFGS: 138 13:35:29 -494.464673 10.7944 BFGS: 139 13:35:30 -494.921572 9.8856 BFGS: 140 13:35:31 -495.347990 8.9100 BFGS: 141 13:35:32 -495.739316 7.8909 BFGS: 142 13:35:33 -496.088514 6.7883 BFGS: 143 13:35:33 -496.390940 5.5944 BFGS: 144 13:35:34 -496.642234 4.3628 BFGS: 145 13:35:34 -496.833658 3.0286 BFGS: 146 13:35:35 -496.958402 1.6153 BFGS: 147 13:35:36 -497.004307 0.4787 BFGS: 148 13:35:36 -497.005895 0.4674 BFGS: 149 13:35:36 -497.013518 0.3552 BFGS: 150 13:35:37 -497.014517 0.1869 BFGS: 151 13:35:37 -497.014692 0.0132 BFGS: 152 13:35:38 -497.014694 0.0021 BFGS: 153 13:35:38 -497.014694 0.0009 BFGS: 154 13:35:38 -497.014694 0.0001 BFGS: 155 13:35:38 -497.014694 0.0000 BFGS: 156 13:35:38 -497.014694 0.0000 BFGS: 157 13:35:38 -497.014694 0.0000 BFGS: 158 13:35:38 -497.014694 0.0000 Minimization converged after 158 steps. Maximum force component: 3.1891221971168054e-09 eV/Angstrom Maximum stress component: 1.0409737242481528e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 2.47248916e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.84302017e-33 1.11479051e-32 5.00000000e-01] [3.04688136e-35 5.00000000e-01 8.55448335e-01] [5.00000000e-01 1.57185462e-32 1.44551665e-01] [4.29008418e-34 5.00000000e-01 1.44551665e-01] [5.00000000e-01 0.00000000e+00 8.55448335e-01] [3.52534334e-01 3.52534334e-01 7.48398599e-01] [6.47465666e-01 6.47465666e-01 7.48398599e-01] [3.52534334e-01 6.47465666e-01 2.51601401e-01] [6.47465666e-01 3.52534334e-01 2.51601401e-01] [3.02938829e-01 3.02938829e-01 2.31079054e-02] [6.97061171e-01 6.97061171e-01 2.31079054e-02] [3.02938829e-01 6.97061171e-01 9.76892095e-01] [6.97061171e-01 3.02938829e-01 9.76892095e-01]] cellpar = Cell([[3.4552320427850236, -6.977530833664902e-35, 2.3445842786722212e-35], [9.046836837413514e-35, 3.4552320427850263, -1.0139216704985564e-17], [-9.627315557350351e-39, -2.1802409157301035e-17, 5.100993287709456]]) forces = [[ 5.45139495e-30 -1.10086026e-64 3.69910175e-65] [ 1.09027899e-29 -2.20172052e-64 7.39820351e-65] [-6.81424369e-31 1.37607532e-65 -4.62387719e-66] [ 6.01896219e-48 1.36198830e-26 -3.18912220e-09] [-6.01896219e-48 -1.36307858e-26 3.18912220e-09] [-1.09027899e-29 -1.36144316e-26 3.18912220e-09] [ 6.01896219e-48 1.36307858e-26 -3.18912220e-09] [-1.50556353e-09 -1.50556353e-09 -1.20556437e-10] [ 1.50556353e-09 1.50556353e-09 -1.20556437e-10] [-1.50556353e-09 1.50556353e-09 1.20556437e-10] [ 1.50556353e-09 -1.50556353e-09 1.20556437e-10] [-1.38350486e-10 -1.38350486e-10 7.01720857e-10] [ 1.38350486e-10 1.38350486e-10 7.01720857e-10] [-1.38350486e-10 1.38350486e-10 -7.01720857e-10] [ 1.38350486e-10 -1.38350486e-10 -7.01720857e-10]] stress = [ 1.04097372e-10 1.04097372e-10 -5.69107594e-11 2.73357137e-26 -8.95155447e-32 4.82784848e-47] energy per atom = -33.1343129069823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0