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 16:59:54 -117.639122 3.8494 BFGS: 1 16:59:54 -118.878584 2.8298 BFGS: 2 16:59:54 -119.450295 2.0453 BFGS: 3 16:59:54 -119.745239 1.4418 BFGS: 4 16:59:54 -119.931959 0.9415 BFGS: 5 16:59:54 -120.071094 0.5509 BFGS: 6 16:59:54 -120.181861 0.5411 BFGS: 7 16:59:54 -120.277951 0.5656 BFGS: 8 16:59:54 -120.377685 0.9185 BFGS: 9 16:59:54 -120.489986 1.3254 BFGS: 10 16:59:54 -120.607723 1.7060 BFGS: 11 16:59:54 -120.730749 2.0150 BFGS: 12 16:59:55 -120.957011 2.0783 BFGS: 13 16:59:55 -121.332707 2.4260 BFGS: 14 16:59:55 -121.708733 2.5107 BFGS: 15 16:59:55 -122.100026 2.4699 BFGS: 16 16:59:55 -122.498136 2.3311 BFGS: 17 16:59:55 -122.888210 2.1056 BFGS: 18 16:59:55 -123.262648 1.8093 BFGS: 19 16:59:55 -123.628464 1.4785 BFGS: 20 16:59:55 -124.000793 1.4420 BFGS: 21 16:59:55 -124.283884 1.5230 BFGS: 22 16:59:55 -124.513189 1.5668 BFGS: 23 16:59:55 -124.712963 1.5732 BFGS: 24 16:59:55 -124.887864 1.5472 BFGS: 25 16:59:55 -125.038454 1.4962 BFGS: 26 16:59:55 -125.167488 1.4302 BFGS: 27 16:59:55 -125.276445 1.3576 BFGS: 28 16:59:55 -125.374031 1.2923 BFGS: 29 16:59:55 -125.455298 1.2420 BFGS: 30 16:59:55 -125.541976 1.1948 BFGS: 31 16:59:55 -125.611222 1.1498 BFGS: 32 16:59:56 -125.684916 1.1105 BFGS: 33 16:59:56 -125.756640 1.0763 BFGS: 34 16:59:56 -125.829665 1.0477 BFGS: 35 16:59:56 -125.903391 1.0257 BFGS: 36 16:59:56 -125.977980 1.0105 BFGS: 37 16:59:56 -126.053188 0.9986 BFGS: 38 16:59:56 -126.128823 0.9882 BFGS: 39 16:59:56 -126.204735 0.9810 BFGS: 40 16:59:56 -126.280826 0.9998 BFGS: 41 16:59:56 -126.356975 1.0140 BFGS: 42 16:59:56 -126.433007 1.0246 BFGS: 43 16:59:56 -126.508823 1.0316 BFGS: 44 16:59:56 -126.584363 1.0349 BFGS: 45 16:59:56 -126.659502 1.0350 BFGS: 46 16:59:56 -126.734135 1.0322 BFGS: 47 16:59:56 -126.808158 1.0267 BFGS: 48 16:59:56 -126.881480 1.0188 BFGS: 49 16:59:56 -126.954015 1.0087 BFGS: 50 16:59:56 -127.025691 0.9967 BFGS: 51 16:59:56 -127.096445 0.9831 BFGS: 52 16:59:56 -127.166224 0.9705 BFGS: 53 16:59:56 -127.234985 0.9804 BFGS: 54 16:59:56 -127.302696 0.9896 BFGS: 55 16:59:57 -127.369336 0.9980 BFGS: 56 16:59:57 -127.434888 1.0058 BFGS: 57 16:59:57 -127.499348 1.0129 BFGS: 58 16:59:57 -127.562715 1.0188 BFGS: 59 16:59:57 -127.624990 1.0231 BFGS: 60 16:59:57 -127.686074 1.0271 BFGS: 61 16:59:57 -127.746094 1.0308 BFGS: 62 16:59:57 -127.805063 1.0342 BFGS: 63 16:59:57 -127.863040 1.0370 BFGS: 64 16:59:57 -127.919976 1.0394 BFGS: 65 16:59:57 -127.975997 1.0407 BFGS: 66 16:59:57 -128.031100 1.0419 BFGS: 67 16:59:57 -128.085363 1.0431 BFGS: 68 16:59:57 -128.138816 1.0438 BFGS: 69 16:59:57 -128.191508 1.0444 BFGS: 70 16:59:57 -128.243439 1.0450 BFGS: 71 16:59:57 -128.294634 1.0453 BFGS: 72 16:59:57 -128.345103 1.0454 BFGS: 73 16:59:57 -128.394864 1.0452 BFGS: 74 16:59:57 -128.443925 1.0447 BFGS: 75 16:59:57 -128.492299 1.0437 BFGS: 76 16:59:57 -128.539990 1.0423 BFGS: 77 16:59:57 -128.587004 1.0405 BFGS: 78 16:59:58 -128.633339 1.0380 BFGS: 79 16:59:58 -128.678997 1.0351 BFGS: 80 16:59:58 -128.723972 1.0314 BFGS: 81 16:59:58 -128.768259 1.0271 BFGS: 82 16:59:58 -128.811848 1.0221 BFGS: 83 16:59:58 -128.854729 1.0163 BFGS: 84 16:59:58 -128.896888 1.0097 BFGS: 85 16:59:58 -128.938311 1.0022 BFGS: 86 16:59:58 -128.978980 0.9937 BFGS: 87 16:59:58 -129.018875 0.9843 BFGS: 88 16:59:58 -129.057976 0.9739 BFGS: 89 16:59:58 -129.096260 0.9624 BFGS: 90 16:59:58 -129.133703 0.9498 BFGS: 91 16:59:58 -129.170279 0.9359 BFGS: 92 16:59:58 -129.205961 0.9209 BFGS: 93 16:59:58 -129.240723 0.9046 BFGS: 94 16:59:58 -129.274536 0.8870 BFGS: 95 16:59:58 -129.307371 0.8680 BFGS: 96 16:59:58 -129.339198 0.8476 BFGS: 97 16:59:58 -129.369990 0.8258 BFGS: 98 16:59:58 -129.399715 0.8025 BFGS: 99 16:59:58 -129.428347 0.7777 BFGS: 100 16:59:58 -129.455854 0.7513 BFGS: 101 16:59:59 -129.482216 0.7234 BFGS: 102 16:59:59 -129.507405 0.6939 BFGS: 103 16:59:59 -129.531396 0.6628 BFGS: 104 16:59:59 -129.554165 0.6301 BFGS: 105 16:59:59 -129.575692 0.5957 BFGS: 106 16:59:59 -129.595960 0.5597 BFGS: 107 16:59:59 -129.614956 0.5221 BFGS: 108 16:59:59 -129.632672 0.4828 BFGS: 109 16:59:59 -129.649104 0.4420 BFGS: 110 16:59:59 -129.664256 0.4250 BFGS: 111 16:59:59 -129.678138 0.4284 BFGS: 112 16:59:59 -129.690784 0.4296 BFGS: 113 16:59:59 -129.702232 0.4294 BFGS: 114 16:59:59 -129.712537 0.4264 BFGS: 115 16:59:59 -129.721750 0.4201 BFGS: 116 16:59:59 -129.729972 0.4097 BFGS: 117 16:59:59 -129.737304 0.3944 BFGS: 118 16:59:59 -129.743885 0.3729 BFGS: 119 16:59:59 -129.749856 0.3436 BFGS: 120 16:59:59 -129.755391 0.3040 BFGS: 121 16:59:59 -129.760664 0.2508 BFGS: 122 16:59:59 -129.765844 0.1761 BFGS: 123 16:59:59 -129.770830 0.1482 BFGS: 124 16:59:59 -129.773378 0.1174 BFGS: 125 16:59:59 -129.775604 0.0464 BFGS: 126 17:00:00 -129.776145 0.0419 BFGS: 127 17:00:00 -129.776340 0.0349 BFGS: 128 17:00:00 -129.776529 0.0351 BFGS: 129 17:00:00 -129.777588 0.0566 BFGS: 130 17:00:00 -129.778931 0.0841 BFGS: 131 17:00:00 -129.780776 0.1100 BFGS: 132 17:00:00 -129.782628 0.1354 BFGS: 133 17:00:00 -129.784567 0.1528 BFGS: 134 17:00:00 -129.786593 0.1626 BFGS: 135 17:00:00 -129.788680 0.1668 BFGS: 136 17:00:00 -129.790791 0.1669 BFGS: 137 17:00:00 -129.792889 0.1640 BFGS: 138 17:00:00 -129.794938 0.1590 BFGS: 139 17:00:00 -129.796911 0.1528 BFGS: 140 17:00:00 -129.798787 0.1457 BFGS: 141 17:00:00 -129.800557 0.1384 BFGS: 142 17:00:00 -129.802220 0.1311 BFGS: 143 17:00:00 -129.803783 0.1241 BFGS: 144 17:00:00 -129.805258 0.1175 BFGS: 145 17:00:00 -129.806660 0.1113 BFGS: 146 17:00:00 -129.808003 0.1055 BFGS: 147 17:00:00 -129.809301 0.1000 BFGS: 148 17:00:00 -129.810563 0.0948 BFGS: 149 17:00:00 -129.811798 0.0898 BFGS: 150 17:00:00 -129.813010 0.0848 BFGS: 151 17:00:00 -129.814200 0.0799 BFGS: 152 17:00:01 -129.815370 0.0750 BFGS: 153 17:00:01 -129.816520 0.0702 BFGS: 154 17:00:01 -129.817650 0.0655 BFGS: 155 17:00:01 -129.818759 0.0608 BFGS: 156 17:00:01 -129.819845 0.0561 BFGS: 157 17:00:01 -129.820908 0.0514 BFGS: 158 17:00:01 -129.821946 0.0468 BFGS: 159 17:00:01 -129.822973 0.0434 BFGS: 160 17:00:01 -129.824031 0.0408 BFGS: 161 17:00:01 -129.825116 0.0382 BFGS: 162 17:00:01 -129.826194 0.0360 BFGS: 163 17:00:01 -129.827246 0.0339 BFGS: 164 17:00:01 -129.828256 0.0317 BFGS: 165 17:00:01 -129.829208 0.0292 BFGS: 166 17:00:01 -129.830086 0.0262 BFGS: 167 17:00:01 -129.830876 0.0227 BFGS: 168 17:00:01 -129.831564 0.0207 BFGS: 169 17:00:01 -129.832137 0.0197 BFGS: 170 17:00:01 -129.832585 0.0180 BFGS: 171 17:00:01 -129.832898 0.0153 BFGS: 172 17:00:01 -129.833067 0.0131 BFGS: 173 17:00:01 -129.833103 0.0166 BFGS: 174 17:00:01 -129.833114 0.0169 BFGS: 175 17:00:01 -129.833171 0.0150 BFGS: 176 17:00:01 -129.833224 0.0211 BFGS: 177 17:00:01 -129.833309 0.0294 BFGS: 178 17:00:01 -129.833391 0.0339 BFGS: 179 17:00:01 -129.833494 0.0347 BFGS: 180 17:00:01 -129.833653 0.0404 BFGS: 181 17:00:01 -129.833958 0.0479 BFGS: 182 17:00:01 -129.834420 0.0447 BFGS: 183 17:00:02 -129.834837 0.0298 BFGS: 184 17:00:02 -129.835012 0.0113 BFGS: 185 17:00:02 -129.835035 0.0017 BFGS: 186 17:00:02 -129.835036 0.0002 BFGS: 187 17:00:02 -129.835036 0.0001 BFGS: 188 17:00:02 -129.835036 0.0001 BFGS: 189 17:00:02 -129.835036 0.0000 BFGS: 190 17:00:02 -129.835036 0.0000 BFGS: 191 17:00:02 -129.835036 0.0000 BFGS: 192 17:00:02 -129.835036 0.0000 BFGS: 193 17:00:02 -129.835036 0.0000 BFGS: 194 17:00:02 -129.835036 0.0000 BFGS: 195 17:00:02 -129.835036 0.0000 BFGS: 196 17:00:02 -129.835036 0.0000 Minimization converged after 196 steps. Maximum force component: 4.477648723650014e-09 eV/Angstrom Maximum stress component: 6.595615971638635e-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([[13.671664246949947, 4.086237596602677e-36, 0.0], [-1.1203640786107994e-35, 2.4639011297355426, 0.0], [0.0, 0.0, 4.267601941547957]]) forces = [[-5.90687597e-10 -1.76546895e-46 -2.37209806e-09] [ 5.90687597e-10 -3.88735055e-30 -2.37209806e-09] [ 5.90687597e-10 4.85918819e-31 2.37209806e-09] [-5.90687597e-10 3.88735055e-30 2.37209806e-09] [ 5.49840044e-10 -6.31694465e-30 -2.36077853e-09] [-5.49840044e-10 -3.88735055e-30 -2.36077853e-09] [-5.49840044e-10 -3.88735055e-30 2.36077853e-09] [ 5.49840044e-10 -3.88735055e-30 2.36077853e-09] [ 2.52294390e-10 -6.07398524e-32 -3.07453816e-09] [-2.52294390e-10 1.21479705e-31 -3.07453816e-09] [-2.52294390e-10 6.07398524e-32 3.07453816e-09] [ 2.52294390e-10 -1.21479705e-31 3.07453816e-09] [-3.75026947e-10 -2.42959409e-31 -4.47764872e-09] [ 3.75026947e-10 6.07398524e-32 -4.47764872e-09] [ 3.75026947e-10 1.12089442e-46 4.47764872e-09] [-3.75026947e-10 -6.07398524e-32 4.47764872e-09]] stress = [ 4.99571169e-12 -6.59561597e-11 -1.78346618e-11 0.00000000e+00 0.00000000e+00 -3.65911281e-34] energy per atom = -6.820545901779331 =============================================== 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.