element(s): ['S'] AFLOW prototype label: A_hP18_143_6d Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9987', '0.48694846', '0.4402226', '0.55927412', '0.93389296', '0.57133261', '0.64134763', '0.21791859', '0.39658762', '0.32772842', '0.46316615', '0.45274589', '0.375669', '0.82080451', '0.79046428', '0.95552937', '0.44982258', '0.1023207', '0.2494633', '0.12839522'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.4402226 0.55927412 0.93389296] [0.57133261 0.64134763 0.21791859] [0.39658762 0.32772842 0.46316615] [0.45274589 0.375669 0.82080451] [0.79046428 0.95552937 0.44982258] [0.1023207 0.2494633 0.12839522]] spacegroup = 143 cell = [[10.9987, 0, 0], [-5.49935, 9.5251536086039, 0], [0, 0, 5.3558]] ========================================= Step Time Energy fmax BFGS: 0 17:51:07 -47.199539 2.622176 BFGS: 1 17:51:07 -48.633757 2.886612 BFGS: 2 17:51:07 -49.921521 3.907256 BFGS: 3 17:51:07 -48.954673 4.540235 BFGS: 4 17:51:07 -50.002811 3.074683 BFGS: 5 17:51:07 -49.680971 3.092365 BFGS: 6 17:51:07 -50.357935 2.313242 BFGS: 7 17:51:07 -48.690027 4.784781 BFGS: 8 17:51:07 -50.601232 3.427117 BFGS: 9 17:51:07 -49.579677 2.491009 BFGS: 10 17:51:07 -50.132039 2.466002 BFGS: 11 17:51:07 -49.433781 4.734300 BFGS: 12 17:51:07 -50.684929 2.580731 BFGS: 13 17:51:08 -50.862211 1.366050 BFGS: 14 17:51:08 -50.874475 2.200217 BFGS: 15 17:51:08 -50.940469 1.177263 BFGS: 16 17:51:08 -50.997262 1.215816 BFGS: 17 17:51:08 -51.067166 0.788731 BFGS: 18 17:51:08 -51.139340 0.845555 BFGS: 19 17:51:08 -51.195095 0.953151 BFGS: 20 17:51:08 -51.241362 0.932418 BFGS: 21 17:51:08 -51.259713 0.424951 BFGS: 22 17:51:08 -51.266593 0.184401 BFGS: 23 17:51:08 -51.275464 0.221345 BFGS: 24 17:51:08 -51.294017 0.381844 BFGS: 25 17:51:08 -51.307150 0.473146 BFGS: 26 17:51:09 -51.318932 0.250396 BFGS: 27 17:51:09 -51.322358 0.120565 BFGS: 28 17:51:09 -51.324011 0.138098 BFGS: 29 17:51:09 -51.322725 0.244138 BFGS: 30 17:51:09 -51.335685 0.341802 BFGS: 31 17:51:09 -51.329832 0.187427 BFGS: 32 17:51:09 -51.341457 0.167673 BFGS: 33 17:51:09 -51.344307 0.169907 BFGS: 34 17:51:10 -51.338024 0.155350 BFGS: 35 17:51:10 -51.339533 0.083538 BFGS: 36 17:51:10 -51.342792 0.198915 BFGS: 37 17:51:10 -51.350102 0.382174 BFGS: 38 17:51:11 -51.361102 0.498089 BFGS: 39 17:51:11 -51.373091 0.633516 BFGS: 40 17:51:11 -51.387312 0.853285 BFGS: 41 17:51:12 -51.405265 1.087080 BFGS: 42 17:51:12 -51.432425 1.124391 BFGS: 43 17:51:12 -51.464403 0.500255 BFGS: 44 17:51:12 -51.474461 0.873683 BFGS: 45 17:51:12 -51.494732 0.583563 BFGS: 46 17:51:12 -51.504147 0.483100 BFGS: 47 17:51:12 -51.517186 0.594404 BFGS: 48 17:51:12 -51.532878 0.475247 BFGS: 49 17:51:13 -51.545026 0.483941 BFGS: 50 17:51:13 -51.550758 0.256382 BFGS: 51 17:51:13 -51.553052 0.154654 BFGS: 52 17:51:13 -51.559860 0.150196 BFGS: 53 17:51:13 -51.560281 0.283341 BFGS: 54 17:51:13 -51.564743 0.159047 BFGS: 55 17:51:13 -51.566240 0.091313 BFGS: 56 17:51:13 -51.569449 0.177726 BFGS: 57 17:51:14 -51.578585 0.191796 BFGS: 58 17:51:14 -51.581178 0.185649 BFGS: 59 17:51:14 -51.584808 0.101142 BFGS: 60 17:51:14 -51.584669 0.095325 BFGS: 61 17:51:15 -51.584699 0.102145 BFGS: 62 17:51:15 -51.585128 0.080863 BFGS: 63 17:51:15 -51.587279 0.133918 BFGS: 64 17:51:15 -51.588321 0.139699 BFGS: 65 17:51:15 -51.589596 0.113192 BFGS: 66 17:51:15 -51.590601 0.120851 BFGS: 67 17:51:15 -51.592808 0.116255 BFGS: 68 17:51:15 -51.595954 0.173521 BFGS: 69 17:51:15 -51.599088 0.146558 BFGS: 70 17:51:15 -51.601163 0.109610 BFGS: 71 17:51:15 -51.603049 0.098905 BFGS: 72 17:51:16 -51.605797 0.100797 BFGS: 73 17:51:16 -51.608717 0.069959 BFGS: 74 17:51:16 -51.611454 0.097953 BFGS: 75 17:51:16 -51.612992 0.120286 BFGS: 76 17:51:16 -51.613172 0.052122 BFGS: 77 17:51:16 -51.613504 0.069046 BFGS: 78 17:51:16 -51.613958 0.051072 BFGS: 79 17:51:16 -51.616334 0.092288 BFGS: 80 17:51:16 -51.619121 0.107938 BFGS: 81 17:51:16 -51.621026 0.117423 BFGS: 82 17:51:16 -51.622950 0.119513 BFGS: 83 17:51:16 -51.624466 0.112545 BFGS: 84 17:51:16 -51.628448 0.134855 BFGS: 85 17:51:16 -51.629544 0.135384 BFGS: 86 17:51:16 -51.631426 0.134821 BFGS: 87 17:51:17 -51.633186 0.139844 BFGS: 88 17:51:17 -51.635292 0.180987 BFGS: 89 17:51:17 -51.637686 0.154064 BFGS: 90 17:51:17 -51.640269 0.168874 BFGS: 91 17:51:18 -51.636430 0.378983 BFGS: 92 17:51:18 -51.639893 0.160943 BFGS: 93 17:51:18 -51.648117 0.104145 BFGS: 94 17:51:18 -51.650397 0.068459 BFGS: 95 17:51:18 -51.638647 0.091438 BFGS: 96 17:51:18 -51.641049 0.056075 BFGS: 97 17:51:19 -51.649301 0.051818 BFGS: 98 17:51:19 -51.641760 0.040059 BFGS: 99 17:51:19 -51.641954 0.039293 BFGS: 100 17:51:19 -51.650155 0.051175 BFGS: 101 17:51:20 -51.650660 0.049245 BFGS: 102 17:51:20 -51.644281 0.075415 BFGS: 103 17:51:20 -51.645826 0.119623 BFGS: 104 17:51:20 -51.649574 0.143145 BFGS: 105 17:51:20 -51.660129 0.156730 BFGS: 106 17:51:20 -51.663025 0.187780 BFGS: 107 17:51:20 -51.666156 0.153920 BFGS: 108 17:51:20 -51.668969 0.174296 BFGS: 109 17:51:20 -51.670264 0.196670 BFGS: 110 17:51:20 -51.674025 0.314904 BFGS: 111 17:51:20 -51.673788 0.256857 BFGS: 112 17:51:20 -51.669016 0.168394 BFGS: 113 17:51:20 -51.670851 0.117087 BFGS: 114 17:51:20 -51.677484 0.162852 BFGS: 115 17:51:20 -51.680073 0.107775 BFGS: 116 17:51:20 -51.681691 0.083593 BFGS: 117 17:51:20 -51.683066 0.076479 BFGS: 118 17:51:20 -51.682794 0.031304 BFGS: 119 17:51:20 -51.682945 0.078897 BFGS: 120 17:51:21 -51.683186 0.046464 BFGS: 121 17:51:21 -51.684081 0.079310 BFGS: 122 17:51:21 -51.684523 0.049357 BFGS: 123 17:51:21 -51.685555 0.113595 BFGS: 124 17:51:21 -51.686507 0.133326 BFGS: 125 17:51:21 -51.687877 0.100354 BFGS: 126 17:51:21 -51.688658 0.059915 BFGS: 127 17:51:21 -51.689847 0.084224 BFGS: 128 17:51:21 -51.690937 0.360707 BFGS: 129 17:51:21 -51.692583 0.168588 BFGS: 130 17:51:21 -51.694179 0.124759 BFGS: 131 17:51:22 -51.696178 0.118018 BFGS: 132 17:51:22 -51.692472 0.218435 BFGS: 133 17:51:22 -51.696424 0.403040 BFGS: 134 17:51:22 -51.696503 0.405659 BFGS: 135 17:51:22 -51.695989 0.048464 BFGS: 136 17:51:22 -51.696390 0.080084 BFGS: 137 17:51:22 -51.699266 0.038398 BFGS: 138 17:51:22 -51.696760 0.059292 BFGS: 139 17:51:22 -51.696901 0.043211 BFGS: 140 17:51:22 -51.696974 0.019945 BFGS: 141 17:51:22 -51.697062 0.020088 BFGS: 142 17:51:22 -51.697167 0.027855 BFGS: 143 17:51:22 -51.697287 0.029275 BFGS: 144 17:51:22 -51.697443 0.030924 BFGS: 145 17:51:23 -51.697667 0.028022 BFGS: 146 17:51:23 -51.698036 0.043543 BFGS: 147 17:51:23 -51.698539 0.052383 BFGS: 148 17:51:23 -51.699103 0.061670 BFGS: 149 17:51:23 -51.699644 0.056656 BFGS: 150 17:51:23 -51.700127 0.041526 BFGS: 151 17:51:23 -51.700404 0.038110 BFGS: 152 17:51:23 -51.700634 0.029650 BFGS: 153 17:51:23 -51.700753 0.021217 BFGS: 154 17:51:23 -51.700818 0.018756 BFGS: 155 17:51:23 -51.700854 0.009921 BFGS: 156 17:51:23 -51.700870 0.007174 BFGS: 157 17:51:23 -51.700874 0.008091 BFGS: 158 17:51:23 -51.700879 0.006772 BFGS: 159 17:51:23 -51.700881 0.007430 BFGS: 160 17:51:23 -51.700883 0.007625 BFGS: 161 17:51:23 -51.700884 0.007083 BFGS: 162 17:51:23 -51.700884 0.007444 BFGS: 163 17:51:23 -51.700884 0.007555 BFGS: 164 17:51:23 -51.700884 0.007767 BFGS: 165 17:51:23 -51.700884 0.007892 BFGS: 166 17:51:23 -51.700884 0.007978 BFGS: 167 17:51:23 -51.700884 0.008015 BFGS: 168 17:51:23 -51.700884 0.008028 BFGS: 169 17:51:23 -51.700884 0.008021 BFGS: 170 17:51:23 -51.700884 0.008006 BFGS: 171 17:51:23 -51.700884 0.007996 BFGS: 172 17:51:23 -51.700884 0.007973 BFGS: 173 17:51:23 -51.700884 0.007965 BFGS: 174 17:51:23 -51.700884 0.007941 BFGS: 175 17:51:23 -51.700884 0.007918 BFGS: 176 17:51:23 -51.700884 0.007884 BFGS: 177 17:51:23 -51.700884 0.007842 BFGS: 178 17:51:23 -51.700884 0.007786 BFGS: 179 17:51:23 -51.700884 0.007718 BFGS: 180 17:51:23 -51.700885 0.007638 BFGS: 181 17:51:23 -51.700885 0.007547 BFGS: 182 17:51:23 -51.700887 0.007454 BFGS: 183 17:51:23 -51.700890 0.007371 BFGS: 184 17:51:23 -51.701027 0.009432 BFGS: 185 17:51:23 -51.700908 0.025484 BFGS: 186 17:51:23 -51.700940 0.018121 BFGS: 187 17:51:23 -51.701333 0.019464 BFGS: 188 17:51:23 -51.701502 0.031557 BFGS: 189 17:51:23 -51.701562 0.024761 BFGS: 190 17:51:23 -51.701707 0.010987 BFGS: 191 17:51:23 -51.701693 0.001725 BFGS: 192 17:51:24 -51.701693 0.002284 BFGS: 193 17:51:24 -51.701694 0.002689 BFGS: 194 17:51:24 -51.701695 0.001948 BFGS: 195 17:51:24 -51.701696 0.001059 BFGS: 196 17:51:24 -51.701696 0.000219 BFGS: 197 17:51:24 -51.701696 0.000197 BFGS: 198 17:51:24 -51.701696 0.000062 BFGS: 199 17:51:24 -51.701696 0.000008 BFGS: 200 17:51:24 -51.701696 0.000003 BFGS: 201 17:51:24 -51.701696 0.000001 BFGS: 202 17:51:24 -51.701696 0.000000 BFGS: 203 17:51:24 -51.701696 0.000000 BFGS: 204 17:51:24 -51.701696 0.000000 BFGS: 205 17:51:24 -51.701696 0.000000 BFGS: 206 17:51:24 -51.701696 0.000000 Minimization converged after 206 steps. Maximum force component: 4.785055214288228e-09 eV/Angstrom Maximum stress component: 6.252052867131789e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.45356761 0.56682224 0.91207737] [0.43317776 0.88674536 0.91207737] [0.11325464 0.54643239 0.91207737] [0.57209638 0.69822393 0.22885946] [0.30177607 0.87387246 0.22885946] [0.12612754 0.42790362 0.22885946] [0.46607444 0.30952044 0.48322144] [0.69047956 0.15655401 0.48322144] [0.84344599 0.53392556 0.48322144] [0.49740151 0.37796703 0.86134211] [0.62203297 0.11943448 0.86134211] [0.88056552 0.50259849 0.86134211] [0.85308638 0.07769405 0.41562144] [0.92230595 0.77539233 0.41562144] [0.22460767 0.14691362 0.41562144] [0.1378759 0.22744818 0.11287881] [0.77255182 0.91042771 0.11287881] [0.08957229 0.8621241 0.11287881]] cellpar = Cell([[10.232774508831467, -2.9295904319173376e-07, 6.062137363639298e-38], [-5.116387000705755, 8.861842822325405, 3.485042308947026e-36], [2.314024613424288e-38, 2.1784993948793307e-35, 5.447909199851612]]) forces = [[ 2.00821372e-09 -2.64718071e-09 -3.10194242e-10] [ 1.28841888e-09 3.06275445e-09 -3.10194242e-10] [-3.29663260e-09 -4.15573746e-10 -3.10194242e-10] [-2.45276925e-10 -1.59122216e-09 -5.25190070e-10] [ 1.50067727e-09 5.83195030e-10 -5.25190070e-10] [-1.25540035e-09 1.00802713e-09 -5.25190070e-10] [-2.54898303e-10 8.00283753e-10 4.78505521e-09] [-5.65616908e-10 -6.20890282e-10 4.78505521e-09] [ 8.20515212e-10 -1.79393470e-10 4.78505521e-09] [-2.39229378e-09 1.74038840e-09 -4.05802236e-09] [-3.11073673e-10 -2.94198139e-09 -4.05802236e-09] [ 2.70336745e-09 1.20159299e-09 -4.05802236e-09] [-1.04097125e-09 9.11917424e-10 9.94497786e-10] [-2.69258030e-10 -1.35746626e-09 9.94497786e-10] [ 1.31022928e-09 4.45548836e-10 9.94497786e-10] [ 3.15261435e-10 -6.68508168e-10 -8.86147521e-10] [ 4.21314338e-10 6.07278495e-10 -8.86147521e-10] [-7.36575773e-10 6.12296724e-11 -8.86147521e-10]] stress = [ 2.69532441e-11 2.69532441e-11 6.25205287e-11 0.00000000e+00 4.47291099e-47 -1.12312553e-26] energy per atom = -2.785075161212224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0