element(s): ['Ce', 'Cl'] AFLOW prototype label: AB3_hP8_176_c_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5694', '0.57384997', '0.39006965', '0.30552942'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Cl'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.91545977 0.60993035 0.25 ]] spacegroup = 176 cell = [[7.5694, 0, 0], [-3.7847, 6.5552926914059, 0], [0, 0, 4.3437]] ========================================= Step Time Energy fmax BFGS: 0 16:52:55 -2.866249 3.699285 BFGS: 1 16:52:55 -3.496671 3.454380 BFGS: 2 16:52:55 -4.076101 3.232857 BFGS: 3 16:52:55 -4.606907 3.032908 BFGS: 4 16:52:55 -5.091853 2.852705 BFGS: 5 16:52:55 -5.512443 2.723120 BFGS: 6 16:52:55 -5.922698 2.571689 BFGS: 7 16:52:55 -6.295286 2.435457 BFGS: 8 16:52:55 -6.633611 2.312859 BFGS: 9 16:52:55 -6.940964 2.202374 BFGS: 10 16:52:55 -7.220461 2.102576 BFGS: 11 16:52:55 -7.475013 2.012201 BFGS: 12 16:52:55 -7.707307 1.930166 BFGS: 13 16:52:55 -7.919797 1.855521 BFGS: 14 16:52:55 -8.114711 1.787437 BFGS: 15 16:52:55 -8.294051 1.725165 BFGS: 16 16:52:55 -8.459604 1.667955 BFGS: 17 16:52:55 -8.612944 1.615125 BFGS: 18 16:52:55 -8.755460 1.566089 BFGS: 19 16:52:55 -8.888369 1.520339 BFGS: 20 16:52:55 -9.012739 1.477425 BFGS: 21 16:52:55 -9.129500 1.436949 BFGS: 22 16:52:55 -9.239465 1.398571 BFGS: 23 16:52:55 -9.343344 1.362005 BFGS: 24 16:52:55 -9.441756 1.327005 BFGS: 25 16:52:55 -9.529219 1.338188 BFGS: 26 16:52:55 -9.619939 1.298641 BFGS: 27 16:52:55 -9.706363 1.261190 BFGS: 28 16:52:55 -9.788888 1.225663 BFGS: 29 16:52:55 -9.867872 1.191904 BFGS: 30 16:52:55 -9.943629 1.159773 BFGS: 31 16:52:55 -10.016444 1.129141 BFGS: 32 16:52:55 -10.086568 1.099905 BFGS: 33 16:52:55 -10.154230 1.071987 BFGS: 34 16:52:55 -10.219636 1.045309 BFGS: 35 16:52:55 -10.282975 1.019782 BFGS: 36 16:52:55 -10.344415 0.995321 BFGS: 37 16:52:55 -10.404108 0.971854 BFGS: 38 16:52:55 -10.462192 0.949310 BFGS: 39 16:52:55 -10.518791 0.927621 BFGS: 40 16:52:55 -10.574016 0.906723 BFGS: 41 16:52:55 -10.627970 0.886553 BFGS: 42 16:52:55 -10.680742 0.867051 BFGS: 43 16:52:55 -10.732415 0.848157 BFGS: 44 16:52:55 -10.783062 0.829814 BFGS: 45 16:52:55 -10.832749 0.811966 BFGS: 46 16:52:55 -10.881536 0.794555 BFGS: 47 16:52:55 -10.929475 0.777531 BFGS: 48 16:52:55 -10.976615 0.760842 BFGS: 49 16:52:55 -11.022996 0.744439 BFGS: 50 16:52:55 -11.068657 0.728275 BFGS: 51 16:52:55 -11.113632 0.712314 BFGS: 52 16:52:55 -11.157951 0.696546 BFGS: 53 16:52:55 -11.201644 0.680966 BFGS: 54 16:52:55 -11.244738 0.665567 BFGS: 55 16:52:55 -11.287257 0.650345 BFGS: 56 16:52:55 -11.329225 0.635293 BFGS: 57 16:52:55 -11.370663 0.620410 BFGS: 58 16:52:55 -11.411593 0.605687 BFGS: 59 16:52:55 -11.452033 0.591114 BFGS: 60 16:52:55 -11.491999 0.576682 BFGS: 61 16:52:55 -11.531507 0.562380 BFGS: 62 16:52:55 -11.570571 0.548198 BFGS: 63 16:52:55 -11.609201 0.534128 BFGS: 64 16:52:55 -11.647409 0.520159 BFGS: 65 16:52:55 -11.685204 0.506285 BFGS: 66 16:52:55 -11.722594 0.492499 BFGS: 67 16:52:55 -11.759584 0.478793 BFGS: 68 16:52:55 -11.796180 0.465163 BFGS: 69 16:52:55 -11.832385 0.455546 BFGS: 70 16:52:55 -11.868202 0.454006 BFGS: 71 16:52:55 -11.903632 0.452275 BFGS: 72 16:52:55 -11.938676 0.450350 BFGS: 73 16:52:55 -11.973331 0.448225 BFGS: 74 16:52:55 -12.007596 0.445893 BFGS: 75 16:52:55 -12.041466 0.443347 BFGS: 76 16:52:55 -12.074939 0.440581 BFGS: 77 16:52:55 -12.108007 0.437587 BFGS: 78 16:52:55 -12.140664 0.434357 BFGS: 79 16:52:55 -12.172904 0.430885 BFGS: 80 16:52:55 -12.204717 0.427162 BFGS: 81 16:52:55 -12.236093 0.423180 BFGS: 82 16:52:55 -12.267019 0.418932 BFGS: 83 16:52:55 -12.297485 0.414406 BFGS: 84 16:52:55 -12.327474 0.409592 BFGS: 85 16:52:55 -12.356973 0.404479 BFGS: 86 16:52:55 -12.385964 0.399054 BFGS: 87 16:52:55 -12.414430 0.393305 BFGS: 88 16:52:55 -12.442350 0.387218 BFGS: 89 16:52:55 -12.469704 0.380776 BFGS: 90 16:52:55 -12.496471 0.373964 BFGS: 91 16:52:55 -12.522625 0.366764 BFGS: 92 16:52:55 -12.548143 0.359158 BFGS: 93 16:52:55 -12.572997 0.351124 BFGS: 94 16:52:55 -12.597160 0.342642 BFGS: 95 16:52:55 -12.620601 0.333689 BFGS: 96 16:52:55 -12.643288 0.324238 BFGS: 97 16:52:55 -12.665187 0.314265 BFGS: 98 16:52:55 -12.686264 0.303742 BFGS: 99 16:52:55 -12.706480 0.292639 BFGS: 100 16:52:55 -12.725797 0.280926 BFGS: 101 16:52:55 -12.744173 0.268574 BFGS: 102 16:52:55 -12.761566 0.255556 BFGS: 103 16:52:55 -12.777931 0.241851 BFGS: 104 16:52:55 -12.793227 0.227450 BFGS: 105 16:52:55 -12.807411 0.212373 BFGS: 106 16:52:55 -12.820452 0.196695 BFGS: 107 16:52:55 -12.832333 0.180611 BFGS: 108 16:52:55 -12.843089 0.164580 BFGS: 109 16:52:55 -12.852873 0.149719 BFGS: 110 16:52:55 -12.862236 0.139078 BFGS: 111 16:52:55 -12.872682 0.142549 BFGS: 112 16:52:55 -12.885832 0.160575 BFGS: 113 16:52:55 -12.909155 0.191429 BFGS: 114 16:52:55 -12.925634 0.207573 BFGS: 115 16:52:55 -12.940246 0.217319 BFGS: 116 16:52:55 -12.953863 0.223522 BFGS: 117 16:52:55 -12.966763 0.227465 BFGS: 118 16:52:55 -12.979066 0.229775 BFGS: 119 16:52:55 -12.990839 0.230740 BFGS: 120 16:52:55 -13.002129 0.230448 BFGS: 121 16:52:56 -13.012978 0.228848 BFGS: 122 16:52:56 -13.023438 0.225786 BFGS: 123 16:52:56 -13.033575 0.220999 BFGS: 124 16:52:56 -13.043491 0.214091 BFGS: 125 16:52:56 -13.053348 0.204445 BFGS: 126 16:52:56 -13.063427 0.191042 BFGS: 127 16:52:56 -13.074281 0.183751 BFGS: 128 16:52:56 -13.087206 0.194335 BFGS: 129 16:52:56 -13.105285 0.204376 BFGS: 130 16:52:56 -13.129686 0.201855 BFGS: 131 16:52:56 -13.150140 0.189281 BFGS: 132 16:52:56 -13.165312 0.177088 BFGS: 133 16:52:56 -13.178249 0.165756 BFGS: 134 16:52:56 -13.189602 0.155292 BFGS: 135 16:52:56 -13.199623 0.145557 BFGS: 136 16:52:56 -13.208437 0.136410 BFGS: 137 16:52:56 -13.216114 0.127738 BFGS: 138 16:52:56 -13.222695 0.119454 BFGS: 139 16:52:56 -13.228208 0.111502 BFGS: 140 16:52:56 -13.232678 0.103839 BFGS: 141 16:52:56 -13.236132 0.096437 BFGS: 142 16:52:56 -13.238616 0.090894 BFGS: 143 16:52:56 -13.240228 0.104481 BFGS: 144 16:52:56 -13.241169 0.114015 BFGS: 145 16:52:56 -13.242389 0.120605 BFGS: 146 16:52:56 -13.246115 0.130628 BFGS: 147 16:52:56 -13.251568 0.135159 BFGS: 148 16:52:56 -13.258998 0.134100 BFGS: 149 16:52:56 -13.267981 0.128087 BFGS: 150 16:52:56 -13.275759 0.120483 BFGS: 151 16:52:56 -13.282854 0.112340 BFGS: 152 16:52:56 -13.289590 0.103946 BFGS: 153 16:52:56 -13.296103 0.095436 BFGS: 154 16:52:56 -13.302453 0.086886 BFGS: 155 16:52:56 -13.308669 0.078342 BFGS: 156 16:52:56 -13.314766 0.069840 BFGS: 157 16:52:56 -13.320749 0.061411 BFGS: 158 16:52:56 -13.326619 0.057646 BFGS: 159 16:52:56 -13.332368 0.054438 BFGS: 160 16:52:56 -13.337981 0.050840 BFGS: 161 16:52:56 -13.343425 0.046801 BFGS: 162 16:52:56 -13.348647 0.042239 BFGS: 163 16:52:56 -13.353558 0.037306 BFGS: 164 16:52:56 -13.358026 0.032538 BFGS: 165 16:52:56 -13.361856 0.026155 BFGS: 166 16:52:56 -13.364755 0.017591 BFGS: 167 16:52:56 -13.366192 0.008165 BFGS: 168 16:52:56 -13.366273 0.006118 BFGS: 169 16:52:56 -13.366326 0.001805 BFGS: 170 16:52:56 -13.366334 0.000555 BFGS: 171 16:52:56 -13.366337 0.000243 BFGS: 172 16:52:56 -13.366338 0.000133 BFGS: 173 16:52:56 -13.366338 0.000042 BFGS: 174 16:52:56 -13.366338 0.000007 BFGS: 175 16:52:56 -13.366338 0.000001 BFGS: 176 16:52:56 -13.366338 0.000000 BFGS: 177 16:52:56 -13.366338 0.000000 Minimization converged after 177 steps. Maximum force component: 3.3763454511647415e-10 eV/Angstrom Maximum stress component: 2.5506754864153322e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.90393715 0.51880593 0.25 ] [0.48119407 0.38513123 0.25 ] [0.61486877 0.09606285 0.25 ] [0.09606284 0.48119408 0.75 ] [0.51880592 0.61486877 0.75 ] [0.38513123 0.90393716 0.75 ]] cellpar = Cell([[11.131044105065847, -6.599708007611786e-13, -5.2090850182979184e-36], [-5.565522052532349, 9.639766965632377, -2.648132057305776e-36], [9.997155957794385e-36, -1.1575798249163413e-35, 6.78631061665952]]) forces = [[ 2.92694851e-30 -1.73541721e-43 -1.36974784e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.30384824e-11 -3.37634545e-10 -5.57651577e-32] [ 2.70880852e-10 2.06089692e-10 -5.57651577e-32] [-3.13919334e-10 1.31544853e-10 -5.57651577e-32] [-4.30384824e-11 3.37634545e-10 5.57651577e-32] [-2.70880852e-10 -2.06089692e-10 5.57651577e-32] [ 3.13919334e-10 -1.31544853e-10 5.57651577e-32]] stress = [ 1.90702066e-11 1.90702066e-11 -2.55067549e-11 -1.13050228e-33 2.17565264e-34 -1.13517139e-26] energy per atom = -1.6707916722474898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0