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: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== 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 16:57:47 -120.653480 1.1085 BFGS: 1 16:57:47 -120.803396 0.8257 BFGS: 2 16:57:48 -120.987310 0.6663 BFGS: 3 16:57:48 -121.018364 0.6707 BFGS: 4 16:57:48 -121.126771 0.6502 BFGS: 5 16:57:49 -121.197246 0.5887 BFGS: 6 16:57:49 -121.247748 0.5037 BFGS: 7 16:57:49 -121.287960 0.4322 BFGS: 8 16:57:50 -121.323746 0.4107 BFGS: 9 16:57:50 -121.355822 0.3578 BFGS: 10 16:57:50 -121.382801 0.2763 BFGS: 11 16:57:51 -121.403812 0.2214 BFGS: 12 16:57:51 -121.416711 0.2660 BFGS: 13 16:57:51 -121.429121 0.2744 BFGS: 14 16:57:52 -121.437263 0.2546 BFGS: 15 16:57:52 -121.442191 0.2354 BFGS: 16 16:57:52 -121.447575 0.2209 BFGS: 17 16:57:53 -121.452761 0.2159 BFGS: 18 16:57:53 -121.458257 0.2131 BFGS: 19 16:57:53 -121.465077 0.2063 BFGS: 20 16:57:54 -121.473013 0.1652 BFGS: 21 16:57:54 -121.480009 0.1259 BFGS: 22 16:57:54 -121.485166 0.1305 BFGS: 23 16:57:55 -121.488513 0.1029 BFGS: 24 16:57:55 -121.490989 0.0834 BFGS: 25 16:57:55 -121.493021 0.0753 BFGS: 26 16:57:56 -121.494400 0.0838 BFGS: 27 16:57:56 -121.495863 0.0790 BFGS: 28 16:57:56 -121.498081 0.0753 BFGS: 29 16:57:57 -121.501491 0.0963 BFGS: 30 16:57:57 -121.505689 0.0945 BFGS: 31 16:57:57 -121.509174 0.0913 BFGS: 32 16:57:58 -121.511193 0.0966 BFGS: 33 16:57:58 -121.513333 0.0852 BFGS: 34 16:57:58 -121.515650 0.0554 BFGS: 35 16:57:59 -121.517381 0.0512 BFGS: 36 16:57:59 -121.518165 0.0423 BFGS: 37 16:57:59 -121.518713 0.0585 BFGS: 38 16:58:00 -121.520219 0.0967 BFGS: 39 16:58:00 -121.522896 0.1574 BFGS: 40 16:58:00 -121.525641 0.2210 BFGS: 41 16:58:01 -121.531127 0.2838 BFGS: 42 16:58:01 -121.540356 0.3459 BFGS: 43 16:58:01 -121.548106 0.4005 BFGS: 44 16:58:02 -121.606322 0.4622 BFGS: 45 16:58:02 -121.661487 0.5154 BFGS: 46 16:58:02 -121.700854 0.5537 BFGS: 47 16:58:03 -121.746147 0.5651 BFGS: 48 16:58:03 -121.804877 0.5741 BFGS: 49 16:58:04 -121.880648 0.6487 BFGS: 50 16:58:04 -121.954043 0.7005 BFGS: 51 16:58:04 -122.034183 0.7353 BFGS: 52 16:58:04 -122.099258 0.7677 BFGS: 53 16:58:05 -122.169385 0.7859 BFGS: 54 16:58:05 -122.231308 0.8013 BFGS: 55 16:58:05 -122.297377 0.7903 BFGS: 56 16:58:06 -122.359212 0.7676 BFGS: 57 16:58:06 -122.429009 0.7138 BFGS: 58 16:58:06 -122.498675 0.6609 BFGS: 59 16:58:07 -122.567415 0.6183 BFGS: 60 16:58:07 -122.639187 0.6058 BFGS: 61 16:58:07 -122.703450 0.6261 BFGS: 62 16:58:08 -122.769890 0.6635 BFGS: 63 16:58:08 -122.858637 0.7142 BFGS: 64 16:58:08 -122.965996 0.7856 BFGS: 65 16:58:09 -123.094651 0.8706 BFGS: 66 16:58:09 -123.248172 1.0018 BFGS: 67 16:58:09 -123.435270 1.1404 BFGS: 68 16:58:09 -123.641404 1.2926 BFGS: 69 16:58:10 -123.860933 1.4576 BFGS: 70 16:58:10 -124.093427 1.6161 BFGS: 71 16:58:10 -124.268405 1.7311 BFGS: 72 16:58:11 -124.456975 1.8380 BFGS: 73 16:58:11 -124.652539 1.9340 BFGS: 74 16:58:11 -124.837103 2.0098 BFGS: 75 16:58:12 -125.045751 2.0816 BFGS: 76 16:58:12 -125.208903 2.1220 BFGS: 77 16:58:12 -125.386455 2.1609 BFGS: 78 16:58:12 -125.558152 2.1810 BFGS: 79 16:58:13 -125.702361 2.1810 BFGS: 80 16:58:13 -125.866016 2.2363 BFGS: 81 16:58:13 -125.983266 2.2870 BFGS: 82 16:58:14 -126.112842 2.2945 BFGS: 83 16:58:14 -126.213957 2.3061 BFGS: 84 16:58:14 -126.317620 2.2979 BFGS: 85 16:58:14 -126.406321 2.2905 BFGS: 86 16:58:15 -126.497580 2.2753 BFGS: 87 16:58:15 -126.577271 2.2606 BFGS: 88 16:58:15 -126.661306 2.2415 BFGS: 89 16:58:15 -126.736304 2.2229 BFGS: 90 16:58:16 -126.814701 2.2011 BFGS: 91 16:58:16 -126.887960 2.1795 BFGS: 92 16:58:16 -126.962577 2.1559 BFGS: 93 16:58:17 -127.034807 2.1319 BFGS: 94 16:58:17 -127.107352 2.1066 BFGS: 95 16:58:17 -127.178782 2.0806 BFGS: 96 16:58:17 -127.250136 2.0534 BFGS: 97 16:58:18 -127.320896 2.0251 BFGS: 98 16:58:18 -127.391442 1.9955 BFGS: 99 16:58:18 -127.461585 1.9647 BFGS: 100 16:58:18 -127.531450 1.9325 BFGS: 101 16:58:19 -127.600953 1.8988 BFGS: 102 16:58:19 -127.670117 1.8638 BFGS: 103 16:58:19 -127.738889 1.8276 BFGS: 104 16:58:20 -127.807248 1.7902 BFGS: 105 16:58:20 -127.875143 1.7519 BFGS: 106 16:58:20 -127.942531 1.7129 BFGS: 107 16:58:20 -128.009358 1.6732 BFGS: 108 16:58:21 -128.075556 1.6329 BFGS: 109 16:58:21 -128.141017 1.5926 BFGS: 110 16:58:21 -128.205759 1.5521 BFGS: 111 16:58:21 -128.269651 1.5117 BFGS: 112 16:58:22 -128.332643 1.4713 BFGS: 113 16:58:22 -128.394627 1.4312 BFGS: 114 16:58:22 -128.455527 1.3910 BFGS: 115 16:58:22 -128.515247 1.3510 BFGS: 116 16:58:23 -128.573696 1.3108 BFGS: 117 16:58:23 -128.630772 1.2705 BFGS: 118 16:58:23 -128.686383 1.2298 BFGS: 119 16:58:24 -128.740433 1.1886 BFGS: 120 16:58:24 -128.792834 1.1469 BFGS: 121 16:58:24 -128.843507 1.1047 BFGS: 122 16:58:24 -128.892386 1.0621 BFGS: 123 16:58:25 -128.939425 1.0192 BFGS: 124 16:58:25 -128.984592 0.9761 BFGS: 125 16:58:25 -129.027840 0.9327 BFGS: 126 16:58:25 -129.069129 0.8895 BFGS: 127 16:58:26 -129.108508 0.8467 BFGS: 128 16:58:26 -129.146000 0.8043 BFGS: 129 16:58:26 -129.181625 0.7628 BFGS: 130 16:58:26 -129.215450 0.7223 BFGS: 131 16:58:27 -129.247575 0.6829 BFGS: 132 16:58:27 -129.278064 0.6448 BFGS: 133 16:58:27 -129.306940 0.6083 BFGS: 134 16:58:27 -129.334274 0.5735 BFGS: 135 16:58:28 -129.360137 0.5404 BFGS: 136 16:58:28 -129.384608 0.5091 BFGS: 137 16:58:28 -129.407765 0.4797 BFGS: 138 16:58:28 -129.429686 0.4521 BFGS: 139 16:58:29 -129.450451 0.4263 BFGS: 140 16:58:29 -129.470134 0.4023 BFGS: 141 16:58:29 -129.488808 0.3800 BFGS: 142 16:58:29 -129.506543 0.3591 BFGS: 143 16:58:30 -129.523401 0.3397 BFGS: 144 16:58:30 -129.539439 0.3215 BFGS: 145 16:58:30 -129.554709 0.3044 BFGS: 146 16:58:30 -129.569258 0.2881 BFGS: 147 16:58:31 -129.583129 0.2726 BFGS: 148 16:58:31 -129.596355 0.2577 BFGS: 149 16:58:31 -129.608967 0.2434 BFGS: 150 16:58:31 -129.620996 0.2295 BFGS: 151 16:58:32 -129.632467 0.2159 BFGS: 152 16:58:32 -129.643406 0.2026 BFGS: 153 16:58:32 -129.653833 0.1896 BFGS: 154 16:58:32 -129.663769 0.1767 BFGS: 155 16:58:33 -129.673233 0.1640 BFGS: 156 16:58:33 -129.682240 0.1514 BFGS: 157 16:58:33 -129.690808 0.1421 BFGS: 158 16:58:33 -129.698950 0.1365 BFGS: 159 16:58:34 -129.706683 0.1309 BFGS: 160 16:58:34 -129.714018 0.1254 BFGS: 161 16:58:34 -129.720968 0.1199 BFGS: 162 16:58:34 -129.727543 0.1145 BFGS: 163 16:58:35 -129.733756 0.1092 BFGS: 164 16:58:35 -129.739615 0.1038 BFGS: 165 16:58:35 -129.745129 0.0986 BFGS: 166 16:58:35 -129.750309 0.0942 BFGS: 167 16:58:35 -129.755162 0.0936 BFGS: 168 16:58:36 -129.759698 0.0929 BFGS: 169 16:58:36 -129.763923 0.0920 BFGS: 170 16:58:36 -129.767847 0.0910 BFGS: 171 16:58:36 -129.771478 0.0898 BFGS: 172 16:58:37 -129.774824 0.0884 BFGS: 173 16:58:37 -129.777893 0.0867 BFGS: 174 16:58:37 -129.780694 0.0847 BFGS: 175 16:58:37 -129.783236 0.0825 BFGS: 176 16:58:38 -129.785528 0.0799 BFGS: 177 16:58:38 -129.787580 0.0770 BFGS: 178 16:58:38 -129.789401 0.0737 BFGS: 179 16:58:38 -129.791001 0.0700 BFGS: 180 16:58:39 -129.792391 0.0659 BFGS: 181 16:58:39 -129.793582 0.0614 BFGS: 182 16:58:39 -129.794583 0.0580 BFGS: 183 16:58:39 -129.795407 0.0575 BFGS: 184 16:58:39 -129.796064 0.0557 BFGS: 185 16:58:40 -129.796567 0.0523 BFGS: 186 16:58:40 -129.796932 0.0468 BFGS: 187 16:58:40 -129.797183 0.0378 BFGS: 188 16:58:40 -129.797336 0.0276 BFGS: 189 16:58:41 -129.797535 0.0117 BFGS: 190 16:58:41 -129.797730 0.0136 BFGS: 191 16:58:41 -129.797815 0.0182 BFGS: 192 16:58:41 -129.797837 0.0182 BFGS: 193 16:58:41 -129.797857 0.0174 BFGS: 194 16:58:42 -129.797907 0.0159 BFGS: 195 16:58:42 -129.798027 0.0138 BFGS: 196 16:58:42 -129.798317 0.0122 BFGS: 197 16:58:42 -129.798922 0.0166 BFGS: 198 16:58:43 -129.799919 0.0372 BFGS: 199 16:58:43 -129.800984 0.0646 BFGS: 200 16:58:43 -129.801629 0.0790 BFGS: 201 16:58:43 -129.802101 0.0845 BFGS: 202 16:58:44 -129.802678 0.0840 BFGS: 203 16:58:44 -129.803615 0.0774 BFGS: 204 16:58:44 -129.805200 0.0668 BFGS: 205 16:58:44 -129.806760 0.0661 BFGS: 206 16:58:44 -129.808224 0.0602 BFGS: 207 16:58:45 -129.809495 0.0493 BFGS: 208 16:58:45 -129.810690 0.0185 BFGS: 209 16:58:45 -129.810879 0.0096 BFGS: 210 16:58:45 -129.810926 0.0038 BFGS: 211 16:58:45 -129.810930 0.0018 BFGS: 212 16:58:46 -129.810931 0.0011 BFGS: 213 16:58:46 -129.810931 0.0004 BFGS: 214 16:58:46 -129.810931 0.0002 BFGS: 215 16:58:46 -129.810931 0.0001 BFGS: 216 16:58:47 -129.810931 0.0000 BFGS: 217 16:58:47 -129.810931 0.0000 BFGS: 218 16:58:47 -129.810931 0.0000 BFGS: 219 16:58:47 -129.810931 0.0000 BFGS: 220 16:58:47 -129.810931 0.0000 Minimization converged after 220 steps. Maximum force component: 6.451910226091731e-09 eV/Angstrom Maximum stress component: 3.897654800467369e-10 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 9.16666668e-01] [7.50000000e-01 7.50000000e-01 4.16666668e-01] [2.50000000e-01 7.50000000e-01 8.33333325e-02] [2.50000000e-01 2.50000000e-01 5.83333332e-01] [2.50000000e-01 2.50000000e-01 9.16666666e-01] [2.50000000e-01 7.50000000e-01 4.16666666e-01] [7.50000000e-01 7.50000000e-01 8.33333342e-02] [7.50000000e-01 2.50000000e-01 5.83333334e-01] [5.00000000e-01 2.50000000e-01 9.16666667e-01] [1.00000000e+00 7.50000000e-01 4.16666667e-01] [5.00000000e-01 7.50000000e-01 8.33333333e-02] [8.41712495e-12 2.50000000e-01 5.83333333e-01] [5.00000000e-01 2.50000000e-01 5.83333333e-01] [1.00000000e+00 7.50000000e-01 8.33333333e-02] [5.00000000e-01 7.50000000e-01 4.16666667e-01] [2.19437801e-11 2.50000000e-01 9.16666667e-01]] cellpar = Cell([[13.549177005579994, 1.1912442022096807e-35, 0.0], [-2.9146980254164123e-36, 2.457618111168117, 0.0], [0.0, 0.0, 4.256719434228334]]) forces = [[-9.01778113e-10 -1.21169928e-30 1.40911889e-09] [ 9.01778113e-10 7.92843690e-46 1.40911889e-09] [ 9.01778113e-10 7.92843690e-46 -1.40911889e-09] [-9.01778113e-10 -9.69359424e-31 -1.40911889e-09] [ 4.88171726e-10 4.84679712e-31 1.56427830e-09] [-4.88171726e-10 -3.02924820e-31 1.56427830e-09] [-4.88171726e-10 2.27193615e-31 -1.56427830e-09] [ 4.88171726e-10 -4.84679712e-31 -1.56427830e-09] [-3.42321683e-10 -2.42339856e-31 -3.73207742e-09] [ 3.42321683e-10 3.00969365e-46 -3.73207742e-09] [ 3.42321683e-10 3.00969365e-46 3.73207742e-09] [-3.42321683e-10 -3.00969365e-46 3.73207742e-09] [-2.55439281e-09 -2.24582321e-45 6.45191023e-09] [ 2.55439281e-09 -8.48189496e-31 6.45191023e-09] [ 2.55439281e-09 2.24582321e-45 -6.45191023e-09] [-2.55439281e-09 8.48189496e-31 -6.45191023e-09]] stress = [-1.59833150e-10 -3.89765480e-10 -2.96800532e-10 0.00000000e+00 0.00000000e+00 -1.15675974e-35] energy per atom = -0.7188326785296448 =============================================== 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_hP2_191_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.