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 17:10:31 -120.653480 1.108512 BFGS: 1 17:10:32 -120.803396 0.825741 BFGS: 2 17:10:32 -120.987310 0.666290 BFGS: 3 17:10:33 -121.018364 0.670676 BFGS: 4 17:10:33 -121.126771 0.650239 BFGS: 5 17:10:34 -121.197246 0.588748 BFGS: 6 17:10:34 -121.247748 0.503729 BFGS: 7 17:10:35 -121.287960 0.432215 BFGS: 8 17:10:36 -121.323746 0.410712 BFGS: 9 17:10:36 -121.355822 0.357827 BFGS: 10 17:10:37 -121.382801 0.276270 BFGS: 11 17:10:37 -121.403812 0.221355 BFGS: 12 17:10:38 -121.416711 0.265985 BFGS: 13 17:10:39 -121.429121 0.274429 BFGS: 14 17:10:39 -121.437263 0.254564 BFGS: 15 17:10:40 -121.442191 0.235372 BFGS: 16 17:10:40 -121.447575 0.220932 BFGS: 17 17:10:41 -121.452761 0.215859 BFGS: 18 17:10:41 -121.458257 0.213129 BFGS: 19 17:10:42 -121.465077 0.206325 BFGS: 20 17:10:42 -121.473013 0.165217 BFGS: 21 17:10:43 -121.480009 0.125949 BFGS: 22 17:10:44 -121.485166 0.130477 BFGS: 23 17:10:44 -121.488513 0.102948 BFGS: 24 17:10:45 -121.490989 0.083379 BFGS: 25 17:10:45 -121.493021 0.075332 BFGS: 26 17:10:46 -121.494400 0.083787 BFGS: 27 17:10:47 -121.495863 0.079031 BFGS: 28 17:10:47 -121.498081 0.075275 BFGS: 29 17:10:48 -121.501491 0.096289 BFGS: 30 17:10:49 -121.505689 0.094487 BFGS: 31 17:10:49 -121.509174 0.091260 BFGS: 32 17:10:50 -121.511193 0.096559 BFGS: 33 17:10:51 -121.513333 0.085202 BFGS: 34 17:10:51 -121.515650 0.055387 BFGS: 35 17:10:52 -121.517381 0.051218 BFGS: 36 17:10:53 -121.518165 0.042299 BFGS: 37 17:10:53 -121.518713 0.058544 BFGS: 38 17:10:54 -121.520219 0.096731 BFGS: 39 17:10:55 -121.522896 0.157415 BFGS: 40 17:10:55 -121.525641 0.220961 BFGS: 41 17:10:56 -121.531127 0.283764 BFGS: 42 17:10:56 -121.540356 0.345871 BFGS: 43 17:10:57 -121.548106 0.400517 BFGS: 44 17:10:58 -121.606322 0.462203 BFGS: 45 17:10:58 -121.661487 0.515442 BFGS: 46 17:10:59 -121.700854 0.553726 BFGS: 47 17:10:59 -121.746147 0.565062 BFGS: 48 17:10:59 -121.804877 0.574076 BFGS: 49 17:11:00 -121.880648 0.648748 BFGS: 50 17:11:00 -121.954043 0.700484 BFGS: 51 17:11:01 -122.034183 0.735263 BFGS: 52 17:11:01 -122.099258 0.767681 BFGS: 53 17:11:02 -122.169385 0.785916 BFGS: 54 17:11:02 -122.231308 0.801340 BFGS: 55 17:11:03 -122.297377 0.790257 BFGS: 56 17:11:03 -122.359212 0.767645 BFGS: 57 17:11:04 -122.429009 0.713760 BFGS: 58 17:11:04 -122.498675 0.660949 BFGS: 59 17:11:05 -122.567415 0.618303 BFGS: 60 17:11:05 -122.639187 0.605817 BFGS: 61 17:11:06 -122.703450 0.626138 BFGS: 62 17:11:07 -122.769890 0.663456 BFGS: 63 17:11:07 -122.858637 0.714244 BFGS: 64 17:11:08 -122.965996 0.785612 BFGS: 65 17:11:08 -123.094651 0.870618 BFGS: 66 17:11:09 -123.248172 1.001819 BFGS: 67 17:11:09 -123.435270 1.140397 BFGS: 68 17:11:10 -123.641404 1.292567 BFGS: 69 17:11:10 -123.860933 1.457629 BFGS: 70 17:11:11 -124.093427 1.616120 BFGS: 71 17:11:11 -124.268405 1.731146 BFGS: 72 17:11:12 -124.456975 1.838013 BFGS: 73 17:11:12 -124.652539 1.933986 BFGS: 74 17:11:13 -124.837103 2.009779 BFGS: 75 17:11:13 -125.045751 2.081605 BFGS: 76 17:11:14 -125.208903 2.122004 BFGS: 77 17:11:14 -125.386455 2.160858 BFGS: 78 17:11:15 -125.558152 2.181039 BFGS: 79 17:11:15 -125.702361 2.180976 BFGS: 80 17:11:16 -125.866016 2.236273 BFGS: 81 17:11:16 -125.983266 2.286952 BFGS: 82 17:11:17 -126.112842 2.294518 BFGS: 83 17:11:17 -126.213957 2.306142 BFGS: 84 17:11:18 -126.317620 2.297922 BFGS: 85 17:11:18 -126.406321 2.290506 BFGS: 86 17:11:19 -126.497580 2.275309 BFGS: 87 17:11:19 -126.577271 2.260565 BFGS: 88 17:11:20 -126.661306 2.241518 BFGS: 89 17:11:20 -126.736304 2.222870 BFGS: 90 17:11:21 -126.814701 2.201137 BFGS: 91 17:11:21 -126.887960 2.179472 BFGS: 92 17:11:22 -126.962577 2.155875 BFGS: 93 17:11:22 -127.034807 2.131872 BFGS: 94 17:11:23 -127.107352 2.106597 BFGS: 95 17:11:24 -127.178782 2.080570 BFGS: 96 17:11:24 -127.250136 2.053373 BFGS: 97 17:11:25 -127.320896 2.025097 BFGS: 98 17:11:25 -127.391442 1.995549 BFGS: 99 17:11:26 -127.461585 1.964692 BFGS: 100 17:11:26 -127.531450 1.932453 BFGS: 101 17:11:27 -127.600953 1.898821 BFGS: 102 17:11:27 -127.670117 1.863841 BFGS: 103 17:11:28 -127.738889 1.827600 BFGS: 104 17:11:28 -127.807248 1.790246 BFGS: 105 17:11:29 -127.875143 1.751945 BFGS: 106 17:11:29 -127.942531 1.712890 BFGS: 107 17:11:30 -128.009358 1.673223 BFGS: 108 17:11:30 -128.075556 1.632872 BFGS: 109 17:11:31 -128.141017 1.592571 BFGS: 110 17:11:31 -128.205759 1.552094 BFGS: 111 17:11:32 -128.269651 1.511729 BFGS: 112 17:11:32 -128.332643 1.471325 BFGS: 113 17:11:33 -128.394627 1.431178 BFGS: 114 17:11:34 -128.455527 1.391036 BFGS: 115 17:11:34 -128.515247 1.350956 BFGS: 116 17:11:35 -128.573696 1.310823 BFGS: 117 17:11:35 -128.630772 1.270501 BFGS: 118 17:11:36 -128.686383 1.229804 BFGS: 119 17:11:36 -128.740433 1.188625 BFGS: 120 17:11:37 -128.792834 1.146914 BFGS: 121 17:11:37 -128.843507 1.104710 BFGS: 122 17:11:37 -128.892386 1.062106 BFGS: 123 17:11:38 -128.939425 1.019232 BFGS: 124 17:11:38 -128.984592 0.976090 BFGS: 125 17:11:39 -129.027840 0.932688 BFGS: 126 17:11:39 -129.069129 0.889530 BFGS: 127 17:11:40 -129.108508 0.846704 BFGS: 128 17:11:40 -129.146000 0.804320 BFGS: 129 17:11:40 -129.181625 0.762810 BFGS: 130 17:11:41 -129.215450 0.722314 BFGS: 131 17:11:41 -129.247575 0.682935 BFGS: 132 17:11:42 -129.278064 0.644850 BFGS: 133 17:11:43 -129.306940 0.608323 BFGS: 134 17:11:43 -129.334274 0.573459 BFGS: 135 17:11:43 -129.360137 0.540359 BFGS: 136 17:11:44 -129.384608 0.509081 BFGS: 137 17:11:44 -129.407765 0.479660 BFGS: 138 17:11:45 -129.429686 0.452091 BFGS: 139 17:11:45 -129.450451 0.426338 BFGS: 140 17:11:46 -129.470134 0.402321 BFGS: 141 17:11:46 -129.488808 0.379959 BFGS: 142 17:11:47 -129.506543 0.359142 BFGS: 143 17:11:47 -129.523401 0.339717 BFGS: 144 17:11:48 -129.539439 0.321487 BFGS: 145 17:11:48 -129.554709 0.304387 BFGS: 146 17:11:49 -129.569258 0.288120 BFGS: 147 17:11:50 -129.583129 0.272585 BFGS: 148 17:11:50 -129.596355 0.257715 BFGS: 149 17:11:51 -129.608967 0.243383 BFGS: 150 17:11:51 -129.620996 0.229481 BFGS: 151 17:11:52 -129.632467 0.215918 BFGS: 152 17:11:52 -129.643406 0.202626 BFGS: 153 17:11:53 -129.653833 0.189554 BFGS: 154 17:11:53 -129.663769 0.176672 BFGS: 155 17:11:54 -129.673233 0.163962 BFGS: 156 17:11:54 -129.682240 0.151418 BFGS: 157 17:11:55 -129.690808 0.142116 BFGS: 158 17:11:55 -129.698950 0.136471 BFGS: 159 17:11:56 -129.706683 0.130905 BFGS: 160 17:11:56 -129.714018 0.125385 BFGS: 161 17:11:57 -129.720968 0.119919 BFGS: 162 17:11:57 -129.727543 0.114512 BFGS: 163 17:11:58 -129.733756 0.109154 BFGS: 164 17:11:58 -129.739615 0.103841 BFGS: 165 17:11:58 -129.745129 0.098569 BFGS: 166 17:11:59 -129.750309 0.094153 BFGS: 167 17:11:59 -129.755162 0.093560 BFGS: 168 17:11:59 -129.759698 0.092859 BFGS: 169 17:12:00 -129.763923 0.092020 BFGS: 170 17:12:00 -129.767847 0.091013 BFGS: 171 17:12:00 -129.771478 0.089809 BFGS: 172 17:12:01 -129.774824 0.088380 BFGS: 173 17:12:01 -129.777893 0.086700 BFGS: 174 17:12:02 -129.780694 0.084745 BFGS: 175 17:12:02 -129.783236 0.082491 BFGS: 176 17:12:03 -129.785528 0.079914 BFGS: 177 17:12:03 -129.787580 0.076993 BFGS: 178 17:12:04 -129.789401 0.073706 BFGS: 179 17:12:04 -129.791001 0.070029 BFGS: 180 17:12:04 -129.792391 0.065938 BFGS: 181 17:12:05 -129.793582 0.061402 BFGS: 182 17:12:05 -129.794583 0.058001 BFGS: 183 17:12:06 -129.795407 0.057489 BFGS: 184 17:12:06 -129.796064 0.055689 BFGS: 185 17:12:07 -129.796567 0.052310 BFGS: 186 17:12:07 -129.796932 0.046802 BFGS: 187 17:12:08 -129.797183 0.037777 BFGS: 188 17:12:08 -129.797336 0.027628 BFGS: 189 17:12:08 -129.797535 0.011661 BFGS: 190 17:12:09 -129.797730 0.013584 BFGS: 191 17:12:09 -129.797815 0.018234 BFGS: 192 17:12:10 -129.797837 0.018192 BFGS: 193 17:12:10 -129.797857 0.017428 BFGS: 194 17:12:11 -129.797907 0.015889 BFGS: 195 17:12:11 -129.798027 0.013790 BFGS: 196 17:12:11 -129.798317 0.012194 BFGS: 197 17:12:12 -129.798922 0.016623 BFGS: 198 17:12:12 -129.799919 0.037169 BFGS: 199 17:12:13 -129.800984 0.064576 BFGS: 200 17:12:14 -129.801629 0.079032 BFGS: 201 17:12:14 -129.802101 0.084468 BFGS: 202 17:12:14 -129.802678 0.083954 BFGS: 203 17:12:15 -129.803615 0.077413 BFGS: 204 17:12:15 -129.805200 0.066813 BFGS: 205 17:12:16 -129.806760 0.066106 BFGS: 206 17:12:16 -129.808224 0.060191 BFGS: 207 17:12:17 -129.809495 0.049309 BFGS: 208 17:12:17 -129.810690 0.018529 BFGS: 209 17:12:17 -129.810879 0.009639 BFGS: 210 17:12:18 -129.810926 0.003777 BFGS: 211 17:12:18 -129.810930 0.001778 BFGS: 212 17:12:19 -129.810931 0.001071 BFGS: 213 17:12:19 -129.810931 0.000433 BFGS: 214 17:12:19 -129.810931 0.000173 BFGS: 215 17:12:20 -129.810931 0.000087 BFGS: 216 17:12:20 -129.810931 0.000028 BFGS: 217 17:12:21 -129.810931 0.000007 BFGS: 218 17:12:21 -129.810931 0.000001 BFGS: 219 17:12:22 -129.810931 0.000000 BFGS: 220 17:12:22 -129.810931 0.000000 Minimization converged after 220 steps. Maximum force component: 6.450380370005919e-09 eV/Angstrom Maximum stress component: 3.8974755114525055e-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] [8.42180739e-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] [2.19348983e-11 2.50000000e-01 9.16666667e-01]] cellpar = Cell([[13.549177005579988, 6.874052574236005e-38, 0.0], [1.959908302733781e-36, 2.457618111168192, 0.0], [0.0, 0.0, 4.256719434228171]]) forces = [[-9.00162118e-10 -4.56689120e-48 1.40773703e-09] [ 9.00162118e-10 5.67984037e-32 1.40773703e-09] [ 9.00162118e-10 4.56689120e-48 -1.40773703e-09] [-9.00162118e-10 -4.56689120e-48 -1.40773703e-09] [ 4.86654343e-10 3.63509784e-31 1.56291967e-09] [-4.86654343e-10 -2.46899685e-48 1.56291967e-09] [-4.86654343e-10 -2.46899685e-48 -1.56291967e-09] [ 4.86654343e-10 2.46899685e-48 -1.56291967e-09] [-3.43365240e-10 -9.69359424e-31 -3.73387996e-09] [ 3.43365240e-10 -4.84679712e-31 -3.73387996e-09] [ 3.43365240e-10 -2.90807827e-30 3.73387996e-09] [-3.43365240e-10 3.39275798e-30 3.73387996e-09] [-2.55265211e-09 -1.29506499e-47 6.45038037e-09] [ 2.55265211e-09 -6.05849640e-31 6.45038037e-09] [ 2.55265211e-09 1.29506499e-47 -6.45038037e-09] [-2.55265211e-09 7.27019568e-31 -6.45038037e-09]] stress = [-1.59835221e-10 -3.89747551e-10 -2.96875614e-10 0.00000000e+00 0.00000000e+00 2.31351949e-35] energy per atom = -0.7188326785296502 =============================================== 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.