element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] 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. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:30:47 -97.047905 0.0551 BFGS: 1 14:30:47 -97.048049 0.0552 BFGS: 2 14:30:47 -97.050256 0.0617 BFGS: 3 14:30:47 -97.050507 0.0698 BFGS: 4 14:30:47 -97.053351 0.1330 BFGS: 5 14:30:47 -97.056334 0.1680 BFGS: 6 14:30:47 -97.059799 0.1911 BFGS: 7 14:30:47 -97.063640 0.2093 BFGS: 8 14:30:47 -97.067750 0.2306 BFGS: 9 14:30:47 -97.072064 0.2542 BFGS: 10 14:30:47 -97.076544 0.2751 BFGS: 11 14:30:47 -97.081164 0.2939 BFGS: 12 14:30:47 -97.085905 0.3107 BFGS: 13 14:30:47 -97.090752 0.3257 BFGS: 14 14:30:47 -97.095686 0.3387 BFGS: 15 14:30:47 -97.100683 0.3497 BFGS: 16 14:30:47 -97.105728 0.3584 BFGS: 17 14:30:47 -97.110810 0.3645 BFGS: 18 14:30:47 -97.115919 0.3673 BFGS: 19 14:30:47 -97.121047 0.3661 BFGS: 20 14:30:47 -97.126196 0.3598 BFGS: 21 14:30:47 -97.131381 0.3466 BFGS: 22 14:30:47 -97.136651 0.3240 BFGS: 23 14:30:47 -97.142107 0.2871 BFGS: 24 14:30:47 -97.147973 0.2325 BFGS: 25 14:30:47 -97.153930 0.1221 BFGS: 26 14:30:47 -97.156732 0.0509 BFGS: 27 14:30:47 -97.158284 0.0057 BFGS: 28 14:30:47 -97.158524 0.0071 BFGS: 29 14:30:47 -97.158531 0.0022 BFGS: 30 14:30:47 -97.158531 0.0020 BFGS: 31 14:30:47 -97.158532 0.0020 BFGS: 32 14:30:47 -97.158532 0.0020 BFGS: 33 14:30:47 -97.158534 0.0030 BFGS: 34 14:30:47 -97.158538 0.0046 BFGS: 35 14:30:47 -97.158548 0.0071 BFGS: 36 14:30:47 -97.158574 0.0112 BFGS: 37 14:30:47 -97.158645 0.0185 BFGS: 38 14:30:47 -97.158760 0.0259 BFGS: 39 14:30:47 -97.158891 0.0310 BFGS: 40 14:30:47 -97.159039 0.0353 BFGS: 41 14:30:47 -97.159229 0.0378 BFGS: 42 14:30:47 -97.159470 0.0389 BFGS: 43 14:30:47 -97.159750 0.0389 BFGS: 44 14:30:47 -97.160056 0.0385 BFGS: 45 14:30:47 -97.160380 0.0380 BFGS: 46 14:30:47 -97.160718 0.0373 BFGS: 47 14:30:48 -97.161073 0.0366 BFGS: 48 14:30:48 -97.161443 0.0358 BFGS: 49 14:30:48 -97.161822 0.0351 BFGS: 50 14:30:48 -97.162211 0.0344 BFGS: 51 14:30:48 -97.162608 0.0338 BFGS: 52 14:30:48 -97.163008 0.0333 BFGS: 53 14:30:48 -97.163410 0.0330 BFGS: 54 14:30:48 -97.163818 0.0328 BFGS: 55 14:30:48 -97.164236 0.0326 BFGS: 56 14:30:48 -97.164682 0.0323 BFGS: 57 14:30:48 -97.165168 0.0317 BFGS: 58 14:30:48 -97.165700 0.0307 BFGS: 59 14:30:48 -97.166277 0.0296 BFGS: 60 14:30:48 -97.166898 0.0284 BFGS: 61 14:30:48 -97.167560 0.0271 BFGS: 62 14:30:48 -97.168260 0.0259 BFGS: 63 14:30:48 -97.168996 0.0248 BFGS: 64 14:30:48 -97.169768 0.0237 BFGS: 65 14:30:48 -97.170573 0.0228 BFGS: 66 14:30:48 -97.171409 0.0220 BFGS: 67 14:30:48 -97.172274 0.0213 BFGS: 68 14:30:48 -97.173171 0.0207 BFGS: 69 14:30:48 -97.174103 0.0202 BFGS: 70 14:30:48 -97.175078 0.0197 BFGS: 71 14:30:48 -97.176106 0.0193 BFGS: 72 14:30:48 -97.177197 0.0188 BFGS: 73 14:30:48 -97.178365 0.0183 BFGS: 74 14:30:48 -97.179627 0.0181 BFGS: 75 14:30:48 -97.180992 0.0180 BFGS: 76 14:30:48 -97.182473 0.0178 BFGS: 77 14:30:48 -97.184076 0.0177 BFGS: 78 14:30:48 -97.185807 0.0175 BFGS: 79 14:30:48 -97.187669 0.0174 BFGS: 80 14:30:48 -97.189667 0.0172 BFGS: 81 14:30:48 -97.191796 0.0171 BFGS: 82 14:30:48 -97.194057 0.0170 BFGS: 83 14:30:48 -97.196459 0.0170 BFGS: 84 14:30:48 -97.199004 0.0171 BFGS: 85 14:30:48 -97.201698 0.0172 BFGS: 86 14:30:48 -97.204546 0.0174 BFGS: 87 14:30:48 -97.207572 0.0179 BFGS: 88 14:30:48 -97.210778 0.0187 BFGS: 89 14:30:48 -97.214160 0.0197 BFGS: 90 14:30:48 -97.217738 0.0209 BFGS: 91 14:30:48 -97.221506 0.0221 BFGS: 92 14:30:48 -97.225612 0.0250 BFGS: 93 14:30:48 -97.229930 0.0266 BFGS: 94 14:30:48 -97.234630 0.0279 BFGS: 95 14:30:48 -97.239861 0.0333 BFGS: 96 14:30:48 -97.245275 0.0356 BFGS: 97 14:30:48 -97.251173 0.0363 BFGS: 98 14:30:49 -97.257500 0.0355 BFGS: 99 14:30:49 -97.264042 0.0335 BFGS: 100 14:30:49 -97.270668 0.0306 BFGS: 101 14:30:49 -97.277263 0.0307 BFGS: 102 14:30:49 -97.283916 0.0349 BFGS: 103 14:30:49 -97.290107 0.0349 BFGS: 104 14:30:49 -97.296658 0.0339 BFGS: 105 14:30:49 -97.303729 0.0364 BFGS: 106 14:30:49 -97.310763 0.0368 BFGS: 107 14:30:49 -97.318111 0.0352 BFGS: 108 14:30:49 -97.325814 0.0312 BFGS: 109 14:30:49 -97.333677 0.0240 BFGS: 110 14:30:49 -97.341084 0.0160 BFGS: 111 14:30:49 -97.345281 0.0093 BFGS: 112 14:30:49 -97.346058 0.0056 BFGS: 113 14:30:49 -97.346113 0.0029 BFGS: 114 14:30:49 -97.346115 0.0024 BFGS: 115 14:30:49 -97.346117 0.0011 BFGS: 116 14:30:49 -97.346117 0.0006 BFGS: 117 14:30:49 -97.346117 0.0002 BFGS: 118 14:30:49 -97.346117 0.0001 BFGS: 119 14:30:49 -97.346117 0.0000 BFGS: 120 14:30:49 -97.346117 0.0000 BFGS: 121 14:30:49 -97.346117 0.0000 BFGS: 122 14:30:49 -97.346117 0.0000 BFGS: 123 14:30:49 -97.346117 0.0000 Minimization converged after 123 steps. Maximum force component: 6.875020979563391e-10 eV/Angstrom Maximum stress component: 3.231453980999872e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.59511535e-30 8.87015650e-30 2.50000000e-01] [2.62143443e-29 4.73075013e-29 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.14191175e-01] [6.66666667e-01 3.33333333e-01 4.14191175e-01] [6.66666667e-01 3.33333333e-01 8.58088253e-02] [3.33333333e-01 6.66666667e-01 5.85808825e-01] [3.33333333e-01 6.66666667e-01 8.56850389e-02] [6.66666667e-01 3.33333333e-01 5.85685039e-01] [6.66666667e-01 3.33333333e-01 9.14314961e-01] [3.33333333e-01 6.66666667e-01 4.14314961e-01]] cellpar = Cell([[2.464618825618147, 8.84206044408923e-19, 3.538598246702162e-16], [-1.2323094128090735, 2.134422513630686, 1.2817594442801356e-14], [4.528542117290007e-15, 1.9935841237326672e-13, 20.85866900795459]]) forces = [[-1.86323138e-30 9.82194778e-31 5.71216039e-45] [ 6.88585509e-31 -7.71724468e-31 2.14252455e-32] [ 2.18727162e-30 -1.54344894e-30 -9.08259344e-45] [-1.57969617e-30 3.50783849e-31 1.90879211e-45] [ 1.07256639e-25 4.72166190e-24 4.94022942e-10] [ 1.07252103e-25 4.72166302e-24 4.94022942e-10] [-1.07257287e-25 -4.72166077e-24 -4.94022942e-10] [-1.07253318e-25 -4.72166540e-24 -4.94022942e-10] [ 1.49262124e-25 6.57085678e-24 6.87502098e-10] [ 1.49260382e-25 6.57085531e-24 6.87502098e-10] [-1.49264230e-25 -6.57085763e-24 -6.87502098e-10] [-1.49260504e-25 -6.57085510e-24 -6.87502098e-10]] stress = [-3.23145398e-11 -3.23145398e-11 -3.42623818e-13 3.12102207e-25 5.04277397e-27 8.04730980e-27] energy per atom = -6.8180325860675195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0