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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 17:10:41 -117.639122 3.849398 BFGS: 1 17:10:41 -118.878584 2.829839 BFGS: 2 17:10:41 -119.450295 2.045321 BFGS: 3 17:10:42 -119.745239 1.441761 BFGS: 4 17:10:42 -119.931959 0.941462 BFGS: 5 17:10:42 -120.071094 0.550896 BFGS: 6 17:10:43 -120.181861 0.541123 BFGS: 7 17:10:43 -120.277951 0.565633 BFGS: 8 17:10:43 -120.377685 0.918486 BFGS: 9 17:10:43 -120.489986 1.325354 BFGS: 10 17:10:44 -120.607723 1.705954 BFGS: 11 17:10:44 -120.730749 2.014988 BFGS: 12 17:10:44 -120.957011 2.078299 BFGS: 13 17:10:45 -121.332707 2.425980 BFGS: 14 17:10:45 -121.708733 2.510661 BFGS: 15 17:10:45 -122.100026 2.469924 BFGS: 16 17:10:46 -122.498136 2.331092 BFGS: 17 17:10:46 -122.888210 2.105604 BFGS: 18 17:10:46 -123.262648 1.809324 BFGS: 19 17:10:47 -123.628464 1.478459 BFGS: 20 17:10:47 -124.000793 1.441958 BFGS: 21 17:10:47 -124.283884 1.522955 BFGS: 22 17:10:48 -124.513189 1.566839 BFGS: 23 17:10:48 -124.712963 1.573216 BFGS: 24 17:10:49 -124.887864 1.547166 BFGS: 25 17:10:49 -125.038454 1.496199 BFGS: 26 17:10:49 -125.167488 1.430152 BFGS: 27 17:10:49 -125.276445 1.357615 BFGS: 28 17:10:50 -125.374031 1.292349 BFGS: 29 17:10:50 -125.455298 1.241983 BFGS: 30 17:10:50 -125.541976 1.194789 BFGS: 31 17:10:51 -125.611222 1.149759 BFGS: 32 17:10:51 -125.684916 1.110459 BFGS: 33 17:10:51 -125.756640 1.076327 BFGS: 34 17:10:52 -125.829665 1.047678 BFGS: 35 17:10:52 -125.903391 1.025695 BFGS: 36 17:10:52 -125.977980 1.010462 BFGS: 37 17:10:52 -126.053188 0.998628 BFGS: 38 17:10:53 -126.128823 0.988211 BFGS: 39 17:10:53 -126.204735 0.981024 BFGS: 40 17:10:53 -126.280826 0.999798 BFGS: 41 17:10:54 -126.356975 1.013989 BFGS: 42 17:10:54 -126.433007 1.024612 BFGS: 43 17:10:54 -126.508823 1.031607 BFGS: 44 17:10:54 -126.584363 1.034919 BFGS: 45 17:10:54 -126.659502 1.035040 BFGS: 46 17:10:55 -126.734135 1.032193 BFGS: 47 17:10:55 -126.808158 1.026683 BFGS: 48 17:10:55 -126.881480 1.018761 BFGS: 49 17:10:55 -126.954015 1.008687 BFGS: 50 17:10:55 -127.025691 0.996705 BFGS: 51 17:10:55 -127.096445 0.983052 BFGS: 52 17:10:56 -127.166224 0.970523 BFGS: 53 17:10:56 -127.234985 0.980449 BFGS: 54 17:10:56 -127.302696 0.989610 BFGS: 55 17:10:56 -127.369336 0.998048 BFGS: 56 17:10:57 -127.434888 1.005803 BFGS: 57 17:10:57 -127.499348 1.012915 BFGS: 58 17:10:57 -127.562715 1.018758 BFGS: 59 17:10:58 -127.624990 1.023060 BFGS: 60 17:10:58 -127.686074 1.027132 BFGS: 61 17:10:58 -127.746094 1.030833 BFGS: 62 17:10:58 -127.805063 1.034210 BFGS: 63 17:10:58 -127.863040 1.037029 BFGS: 64 17:10:59 -127.919976 1.039405 BFGS: 65 17:10:59 -127.975997 1.040685 BFGS: 66 17:10:59 -128.031100 1.041947 BFGS: 67 17:10:59 -128.085363 1.043071 BFGS: 68 17:10:59 -128.138816 1.043781 BFGS: 69 17:11:00 -128.191508 1.044413 BFGS: 70 17:11:00 -128.243439 1.044963 BFGS: 71 17:11:00 -128.294634 1.045300 BFGS: 72 17:11:00 -128.345103 1.045409 BFGS: 73 17:11:00 -128.394864 1.045207 BFGS: 74 17:11:00 -128.443925 1.044665 BFGS: 75 17:11:01 -128.492299 1.043719 BFGS: 76 17:11:01 -128.539990 1.042335 BFGS: 77 17:11:01 -128.587004 1.040458 BFGS: 78 17:11:01 -128.633339 1.038048 BFGS: 79 17:11:01 -128.678997 1.035055 BFGS: 80 17:11:01 -128.723972 1.031434 BFGS: 81 17:11:01 -128.768259 1.027133 BFGS: 82 17:11:02 -128.811848 1.022107 BFGS: 83 17:11:02 -128.854729 1.016305 BFGS: 84 17:11:02 -128.896888 1.009677 BFGS: 85 17:11:02 -128.938311 1.002174 BFGS: 86 17:11:02 -128.978980 0.993744 BFGS: 87 17:11:03 -129.018875 0.984337 BFGS: 88 17:11:03 -129.057976 0.973904 BFGS: 89 17:11:03 -129.096260 0.962393 BFGS: 90 17:11:03 -129.133703 0.949755 BFGS: 91 17:11:03 -129.170279 0.935941 BFGS: 92 17:11:04 -129.205961 0.920903 BFGS: 93 17:11:04 -129.240723 0.904595 BFGS: 94 17:11:04 -129.274536 0.886973 BFGS: 95 17:11:04 -129.307371 0.867993 BFGS: 96 17:11:04 -129.339198 0.847616 BFGS: 97 17:11:04 -129.369990 0.825802 BFGS: 98 17:11:05 -129.399715 0.802515 BFGS: 99 17:11:05 -129.428347 0.777712 BFGS: 100 17:11:05 -129.455854 0.751331 BFGS: 101 17:11:05 -129.482216 0.723409 BFGS: 102 17:11:06 -129.507405 0.693901 BFGS: 103 17:11:06 -129.531396 0.662801 BFGS: 104 17:11:06 -129.554165 0.630075 BFGS: 105 17:11:06 -129.575692 0.595720 BFGS: 106 17:11:06 -129.595960 0.559721 BFGS: 107 17:11:07 -129.614956 0.522088 BFGS: 108 17:11:07 -129.632672 0.482834 BFGS: 109 17:11:07 -129.649104 0.441994 BFGS: 110 17:11:07 -129.664256 0.425020 BFGS: 111 17:11:08 -129.678138 0.428438 BFGS: 112 17:11:08 -129.690784 0.429639 BFGS: 113 17:11:08 -129.702232 0.429358 BFGS: 114 17:11:09 -129.712537 0.426359 BFGS: 115 17:11:09 -129.721750 0.420080 BFGS: 116 17:11:09 -129.729972 0.409720 BFGS: 117 17:11:09 -129.737304 0.394444 BFGS: 118 17:11:10 -129.743885 0.372895 BFGS: 119 17:11:10 -129.749856 0.343625 BFGS: 120 17:11:10 -129.755391 0.304022 BFGS: 121 17:11:10 -129.760664 0.250763 BFGS: 122 17:11:11 -129.765844 0.176062 BFGS: 123 17:11:11 -129.770830 0.148215 BFGS: 124 17:11:11 -129.773378 0.117386 BFGS: 125 17:11:11 -129.775604 0.046432 BFGS: 126 17:11:12 -129.776145 0.041899 BFGS: 127 17:11:12 -129.776340 0.034889 BFGS: 128 17:11:12 -129.776529 0.035082 BFGS: 129 17:11:13 -129.777588 0.056596 BFGS: 130 17:11:13 -129.778931 0.084114 BFGS: 131 17:11:13 -129.780776 0.110049 BFGS: 132 17:11:13 -129.782628 0.135378 BFGS: 133 17:11:14 -129.784567 0.152844 BFGS: 134 17:11:14 -129.786593 0.162644 BFGS: 135 17:11:14 -129.788680 0.166836 BFGS: 136 17:11:14 -129.790791 0.166906 BFGS: 137 17:11:15 -129.792889 0.164012 BFGS: 138 17:11:15 -129.794938 0.159049 BFGS: 139 17:11:15 -129.796911 0.152763 BFGS: 140 17:11:15 -129.798787 0.145746 BFGS: 141 17:11:16 -129.800557 0.138439 BFGS: 142 17:11:16 -129.802220 0.131149 BFGS: 143 17:11:16 -129.803783 0.124134 BFGS: 144 17:11:16 -129.805258 0.117509 BFGS: 145 17:11:17 -129.806660 0.111306 BFGS: 146 17:11:17 -129.808003 0.105498 BFGS: 147 17:11:17 -129.809301 0.100023 BFGS: 148 17:11:17 -129.810563 0.094805 BFGS: 149 17:11:18 -129.811798 0.089772 BFGS: 150 17:11:18 -129.813010 0.084830 BFGS: 151 17:11:18 -129.814200 0.079897 BFGS: 152 17:11:18 -129.815370 0.075044 BFGS: 153 17:11:19 -129.816520 0.070246 BFGS: 154 17:11:19 -129.817650 0.065515 BFGS: 155 17:11:19 -129.818759 0.060785 BFGS: 156 17:11:20 -129.819845 0.056072 BFGS: 157 17:11:20 -129.820908 0.051420 BFGS: 158 17:11:20 -129.821946 0.046842 BFGS: 159 17:11:20 -129.822973 0.043434 BFGS: 160 17:11:21 -129.824031 0.040813 BFGS: 161 17:11:21 -129.825116 0.038218 BFGS: 162 17:11:21 -129.826194 0.036050 BFGS: 163 17:11:21 -129.827246 0.033896 BFGS: 164 17:11:22 -129.828256 0.031665 BFGS: 165 17:11:22 -129.829208 0.029180 BFGS: 166 17:11:22 -129.830086 0.026195 BFGS: 167 17:11:22 -129.830876 0.022694 BFGS: 168 17:11:23 -129.831564 0.020661 BFGS: 169 17:11:23 -129.832137 0.019731 BFGS: 170 17:11:23 -129.832585 0.017992 BFGS: 171 17:11:23 -129.832898 0.015257 BFGS: 172 17:11:24 -129.833067 0.013066 BFGS: 173 17:11:24 -129.833103 0.016593 BFGS: 174 17:11:24 -129.833114 0.016850 BFGS: 175 17:11:24 -129.833171 0.015021 BFGS: 176 17:11:24 -129.833224 0.021139 BFGS: 177 17:11:25 -129.833309 0.029434 BFGS: 178 17:11:25 -129.833391 0.033948 BFGS: 179 17:11:25 -129.833494 0.034743 BFGS: 180 17:11:25 -129.833653 0.040378 BFGS: 181 17:11:25 -129.833958 0.047886 BFGS: 182 17:11:25 -129.834420 0.044724 BFGS: 183 17:11:25 -129.834837 0.029841 BFGS: 184 17:11:25 -129.835012 0.011321 BFGS: 185 17:11:25 -129.835035 0.001678 BFGS: 186 17:11:25 -129.835036 0.000241 BFGS: 187 17:11:26 -129.835036 0.000116 BFGS: 188 17:11:26 -129.835036 0.000076 BFGS: 189 17:11:26 -129.835036 0.000015 BFGS: 190 17:11:26 -129.835036 0.000004 BFGS: 191 17:11:26 -129.835036 0.000001 BFGS: 192 17:11:27 -129.835036 0.000000 BFGS: 193 17:11:27 -129.835036 0.000000 BFGS: 194 17:11:27 -129.835036 0.000000 BFGS: 195 17:11:27 -129.835036 0.000000 BFGS: 196 17:11:28 -129.835036 0.000000 Minimization converged after 196 steps. Maximum force component: 4.476655001846863e-09 eV/Angstrom Maximum stress component: 6.595683315520929e-11 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] [2.50000000e-01 2.50000000e-01 5.83333333e-01] [2.50000000e-01 7.50000000e-01 8.33333333e-02] [7.50000000e-01 7.50000000e-01 4.16666667e-01] [7.50000000e-01 2.50000000e-01 9.16666667e-01] [4.99798290e-01 2.50000000e-01 9.16666667e-01] [2.01710355e-04 7.50000000e-01 4.16666667e-01] [5.00201710e-01 7.50000000e-01 8.33333333e-02] [9.99798290e-01 2.50000000e-01 5.83333333e-01] [5.00201710e-01 2.50000000e-01 5.83333333e-01] [9.99798290e-01 7.50000000e-01 8.33333333e-02] [4.99798290e-01 7.50000000e-01 4.16666667e-01] [2.01710355e-04 2.50000000e-01 9.16666667e-01]] cellpar = Cell([[13.671664246950003, -9.858929342415538e-36, 0.0], [9.951754083916993e-36, 2.463901129735536, 0.0], [0.0, 0.0, 4.267601941547985]]) forces = [[-5.89281662e-10 -9.71837638e-31 -2.37079133e-09] [ 5.89281662e-10 -3.88735055e-30 -2.37079133e-09] [ 5.89281662e-10 7.28878228e-31 2.37079133e-09] [-5.89281662e-10 -1.94367528e-30 2.37079133e-09] [ 5.48102492e-10 2.42959409e-31 -2.35948826e-09] [-5.48102492e-10 3.95248424e-46 -2.35948826e-09] [-5.48102492e-10 3.95248424e-46 2.35948826e-09] [ 5.48102492e-10 -3.95248424e-46 2.35948826e-09] [ 2.50626833e-10 -1.94367528e-30 -3.07440646e-09] [-2.50626833e-10 -9.71837638e-31 -3.07440646e-09] [-2.50626833e-10 7.28878228e-31 3.07440646e-09] [ 2.50626833e-10 -9.71837638e-31 3.07440646e-09] [-3.74448803e-10 1.94367528e-30 -4.47665500e-09] [ 3.74448803e-10 -9.71837638e-31 -4.47665500e-09] [ 3.74448803e-10 9.71837638e-31 4.47665500e-09] [-3.74448803e-10 9.71837638e-31 4.47665500e-09]] stress = [ 4.99243752e-12 -6.59568332e-11 -1.78101956e-11 0.00000000e+00 0.00000000e+00 -2.88170383e-47] energy per atom = -6.820545901779335 =============================================== 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_hP8_194_bcf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.