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 15:28:50 -47.199539 2.622176 BFGS: 1 15:28:50 -48.633757 2.886612 BFGS: 2 15:28:50 -49.921521 3.907256 BFGS: 3 15:28:50 -48.954673 4.540235 BFGS: 4 15:28:50 -50.002811 3.074683 BFGS: 5 15:28:50 -49.680971 3.092365 BFGS: 6 15:28:50 -50.357935 2.313242 BFGS: 7 15:28:50 -48.690027 4.784781 BFGS: 8 15:28:50 -50.601232 3.427117 BFGS: 9 15:28:50 -49.579677 2.491009 BFGS: 10 15:28:50 -50.132039 2.466002 BFGS: 11 15:28:50 -49.433781 4.734300 BFGS: 12 15:28:50 -50.684929 2.580731 BFGS: 13 15:28:50 -50.862211 1.366050 BFGS: 14 15:28:50 -50.874475 2.200217 BFGS: 15 15:28:50 -50.940469 1.177263 BFGS: 16 15:28:50 -50.997262 1.215816 BFGS: 17 15:28:50 -51.067166 0.788731 BFGS: 18 15:28:50 -51.139340 0.845555 BFGS: 19 15:28:50 -51.195095 0.953151 BFGS: 20 15:28:50 -51.241362 0.932418 BFGS: 21 15:28:50 -51.259713 0.424951 BFGS: 22 15:28:50 -51.266593 0.184401 BFGS: 23 15:28:50 -51.275464 0.221345 BFGS: 24 15:28:50 -51.294017 0.381844 BFGS: 25 15:28:50 -51.307150 0.473146 BFGS: 26 15:28:50 -51.318932 0.250396 BFGS: 27 15:28:50 -51.322358 0.120565 BFGS: 28 15:28:50 -51.324011 0.138098 BFGS: 29 15:28:50 -51.322725 0.244138 BFGS: 30 15:28:50 -51.335685 0.341802 BFGS: 31 15:28:50 -51.329832 0.187427 BFGS: 32 15:28:50 -51.341457 0.167673 BFGS: 33 15:28:50 -51.344307 0.169907 BFGS: 34 15:28:50 -51.338024 0.155350 BFGS: 35 15:28:50 -51.339533 0.083538 BFGS: 36 15:28:50 -51.342792 0.198915 BFGS: 37 15:28:50 -51.350102 0.382174 BFGS: 38 15:28:50 -51.361102 0.498089 BFGS: 39 15:28:50 -51.373091 0.633516 BFGS: 40 15:28:50 -51.387312 0.853285 BFGS: 41 15:28:50 -51.405265 1.087080 BFGS: 42 15:28:50 -51.432425 1.124391 BFGS: 43 15:28:50 -51.464403 0.500255 BFGS: 44 15:28:50 -51.474461 0.873683 BFGS: 45 15:28:50 -51.494732 0.583563 BFGS: 46 15:28:50 -51.504147 0.483100 BFGS: 47 15:28:50 -51.517186 0.594404 BFGS: 48 15:28:50 -51.532878 0.475247 BFGS: 49 15:28:50 -51.545026 0.483941 BFGS: 50 15:28:50 -51.550758 0.256382 BFGS: 51 15:28:50 -51.553052 0.154654 BFGS: 52 15:28:50 -51.559860 0.150196 BFGS: 53 15:28:50 -51.560281 0.283341 BFGS: 54 15:28:50 -51.564743 0.159047 BFGS: 55 15:28:50 -51.566240 0.091313 BFGS: 56 15:28:50 -51.569449 0.177726 BFGS: 57 15:28:51 -51.578585 0.191796 BFGS: 58 15:28:51 -51.581178 0.185649 BFGS: 59 15:28:51 -51.584808 0.101142 BFGS: 60 15:28:51 -51.584669 0.095325 BFGS: 61 15:28:51 -51.584699 0.102145 BFGS: 62 15:28:51 -51.585128 0.080863 BFGS: 63 15:28:51 -51.587279 0.133918 BFGS: 64 15:28:51 -51.588321 0.139699 BFGS: 65 15:28:51 -51.589596 0.113192 BFGS: 66 15:28:51 -51.590601 0.120851 BFGS: 67 15:28:51 -51.592808 0.116255 BFGS: 68 15:28:51 -51.595954 0.173521 BFGS: 69 15:28:51 -51.599088 0.146558 BFGS: 70 15:28:51 -51.601163 0.109610 BFGS: 71 15:28:51 -51.603049 0.098905 BFGS: 72 15:28:51 -51.605797 0.100797 BFGS: 73 15:28:51 -51.608717 0.069959 BFGS: 74 15:28:51 -51.611454 0.097953 BFGS: 75 15:28:51 -51.612992 0.120286 BFGS: 76 15:28:51 -51.613172 0.052122 BFGS: 77 15:28:51 -51.613504 0.069046 BFGS: 78 15:28:51 -51.613958 0.051072 BFGS: 79 15:28:51 -51.616334 0.092288 BFGS: 80 15:28:51 -51.619121 0.107938 BFGS: 81 15:28:51 -51.621026 0.117423 BFGS: 82 15:28:51 -51.622950 0.119513 BFGS: 83 15:28:51 -51.624466 0.112545 BFGS: 84 15:28:51 -51.628448 0.134855 BFGS: 85 15:28:51 -51.629544 0.135384 BFGS: 86 15:28:51 -51.631426 0.134821 BFGS: 87 15:28:51 -51.633186 0.139844 BFGS: 88 15:28:51 -51.635292 0.180987 BFGS: 89 15:28:51 -51.637686 0.154064 BFGS: 90 15:28:51 -51.640269 0.168874 BFGS: 91 15:28:51 -51.636430 0.378983 BFGS: 92 15:28:51 -51.639893 0.160943 BFGS: 93 15:28:51 -51.648117 0.104145 BFGS: 94 15:28:51 -51.650397 0.068459 BFGS: 95 15:28:51 -51.638647 0.091438 BFGS: 96 15:28:51 -51.641049 0.056075 BFGS: 97 15:28:51 -51.649301 0.051818 BFGS: 98 15:28:51 -51.641760 0.040059 BFGS: 99 15:28:51 -51.641954 0.039293 BFGS: 100 15:28:51 -51.650155 0.051175 BFGS: 101 15:28:51 -51.650660 0.049245 BFGS: 102 15:28:51 -51.644281 0.075415 BFGS: 103 15:28:51 -51.645826 0.119623 BFGS: 104 15:28:51 -51.649574 0.143145 BFGS: 105 15:28:51 -51.660129 0.156730 BFGS: 106 15:28:51 -51.663025 0.187780 BFGS: 107 15:28:51 -51.666156 0.153920 BFGS: 108 15:28:51 -51.668969 0.174296 BFGS: 109 15:28:51 -51.670264 0.196670 BFGS: 110 15:28:51 -51.674025 0.314904 BFGS: 111 15:28:51 -51.673788 0.256857 BFGS: 112 15:28:51 -51.669016 0.168394 BFGS: 113 15:28:51 -51.670851 0.117087 BFGS: 114 15:28:51 -51.677484 0.162852 BFGS: 115 15:28:51 -51.680073 0.107775 BFGS: 116 15:28:51 -51.681691 0.083593 BFGS: 117 15:28:51 -51.683066 0.076479 BFGS: 118 15:28:51 -51.682794 0.031304 BFGS: 119 15:28:51 -51.682945 0.078897 BFGS: 120 15:28:51 -51.683186 0.046464 BFGS: 121 15:28:51 -51.684081 0.079310 BFGS: 122 15:28:51 -51.684523 0.049357 BFGS: 123 15:28:51 -51.685555 0.113595 BFGS: 124 15:28:51 -51.686507 0.133326 BFGS: 125 15:28:51 -51.687877 0.100354 BFGS: 126 15:28:51 -51.688658 0.059915 BFGS: 127 15:28:51 -51.689847 0.084224 BFGS: 128 15:28:51 -51.690937 0.360707 BFGS: 129 15:28:51 -51.692583 0.168588 BFGS: 130 15:28:51 -51.694179 0.124759 BFGS: 131 15:28:52 -51.696178 0.118018 BFGS: 132 15:28:52 -51.692472 0.218435 BFGS: 133 15:28:52 -51.696424 0.403040 BFGS: 134 15:28:52 -51.696503 0.405659 BFGS: 135 15:28:52 -51.695989 0.048464 BFGS: 136 15:28:52 -51.696390 0.080084 BFGS: 137 15:28:52 -51.699266 0.038398 BFGS: 138 15:28:52 -51.696760 0.059292 BFGS: 139 15:28:52 -51.696901 0.043211 BFGS: 140 15:28:52 -51.696974 0.019945 BFGS: 141 15:28:52 -51.697062 0.020088 BFGS: 142 15:28:52 -51.697167 0.027855 BFGS: 143 15:28:52 -51.697287 0.029275 BFGS: 144 15:28:52 -51.697443 0.030924 BFGS: 145 15:28:52 -51.697667 0.028022 BFGS: 146 15:28:52 -51.698036 0.043543 BFGS: 147 15:28:52 -51.698539 0.052383 BFGS: 148 15:28:52 -51.699103 0.061670 BFGS: 149 15:28:52 -51.699644 0.056656 BFGS: 150 15:28:52 -51.700127 0.041526 BFGS: 151 15:28:52 -51.700404 0.038110 BFGS: 152 15:28:52 -51.700634 0.029650 BFGS: 153 15:28:52 -51.700753 0.021217 BFGS: 154 15:28:52 -51.700818 0.018756 BFGS: 155 15:28:52 -51.700854 0.009921 BFGS: 156 15:28:52 -51.700870 0.007174 BFGS: 157 15:28:52 -51.700874 0.008091 BFGS: 158 15:28:52 -51.700879 0.006772 BFGS: 159 15:28:52 -51.700881 0.007430 BFGS: 160 15:28:52 -51.700883 0.007625 BFGS: 161 15:28:52 -51.700884 0.007083 BFGS: 162 15:28:52 -51.700884 0.007444 BFGS: 163 15:28:52 -51.700884 0.007555 BFGS: 164 15:28:52 -51.700884 0.007767 BFGS: 165 15:28:52 -51.700884 0.007892 BFGS: 166 15:28:52 -51.700884 0.007978 BFGS: 167 15:28:52 -51.700884 0.008015 BFGS: 168 15:28:52 -51.700884 0.008028 BFGS: 169 15:28:52 -51.700884 0.008021 BFGS: 170 15:28:52 -51.700884 0.008006 BFGS: 171 15:28:52 -51.700884 0.007996 BFGS: 172 15:28:52 -51.700884 0.007973 BFGS: 173 15:28:52 -51.700884 0.007965 BFGS: 174 15:28:52 -51.700884 0.007941 BFGS: 175 15:28:52 -51.700884 0.007918 BFGS: 176 15:28:52 -51.700884 0.007884 BFGS: 177 15:28:52 -51.700884 0.007842 BFGS: 178 15:28:52 -51.700884 0.007786 BFGS: 179 15:28:52 -51.700884 0.007719 BFGS: 180 15:28:52 -51.700885 0.007638 BFGS: 181 15:28:52 -51.700885 0.007547 BFGS: 182 15:28:52 -51.700887 0.007454 BFGS: 183 15:28:52 -51.700890 0.007372 BFGS: 184 15:28:52 -51.701027 0.009429 BFGS: 185 15:28:52 -51.700908 0.025478 BFGS: 186 15:28:52 -51.700940 0.018115 BFGS: 187 15:28:52 -51.701333 0.019451 BFGS: 188 15:28:52 -51.701501 0.031555 BFGS: 189 15:28:52 -51.701562 0.024771 BFGS: 190 15:28:52 -51.701707 0.010999 BFGS: 191 15:28:52 -51.701693 0.001729 BFGS: 192 15:28:52 -51.701693 0.002289 BFGS: 193 15:28:52 -51.701694 0.002695 BFGS: 194 15:28:52 -51.701695 0.001953 BFGS: 195 15:28:52 -51.701696 0.001063 BFGS: 196 15:28:52 -51.701696 0.000219 BFGS: 197 15:28:52 -51.701696 0.000198 BFGS: 198 15:28:53 -51.701696 0.000062 BFGS: 199 15:28:53 -51.701696 0.000008 BFGS: 200 15:28:53 -51.701696 0.000003 BFGS: 201 15:28:53 -51.701696 0.000001 BFGS: 202 15:28:53 -51.701696 0.000000 BFGS: 203 15:28:53 -51.701696 0.000000 BFGS: 204 15:28:53 -51.701696 0.000000 BFGS: 205 15:28:53 -51.701696 0.000000 BFGS: 206 15:28:53 -51.701696 0.000000 Minimization converged after 206 steps. Maximum force component: 4.7883688400817774e-09 eV/Angstrom Maximum stress component: 6.257492043667258e-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 0.91207716] [0.43317776 0.88674536 0.91207716] [0.11325464 0.54643239 0.91207716] [0.57209638 0.69822393 0.22885924] [0.30177607 0.87387246 0.22885924] [0.12612754 0.42790362 0.22885924] [0.46607444 0.30952044 0.48322122] [0.69047956 0.15655401 0.48322122] [0.84344599 0.53392556 0.48322122] [0.49740151 0.37796703 0.8613419 ] [0.62203297 0.11943448 0.8613419 ] [0.88056552 0.50259849 0.8613419 ] [0.85308638 0.07769405 0.41562123] [0.92230595 0.77539233 0.41562123] [0.22460767 0.14691362 0.41562123] [0.1378759 0.22744818 0.1128786 ] [0.77255182 0.91042771 0.1128786 ] [0.08957229 0.8621241 0.1128786 ]] cellpar = Cell([[10.2327745088302, 4.663358305625222e-07, 4.070503685985221e-38], [-5.11638765827378, 8.86184244267687, 1.4534369703612966e-35], [1.8020762800320104e-38, 9.28774670605618e-37, 5.447909199853103]]) forces = [[ 2.00414454e-09 -2.64484706e-09 -3.13599448e-10] [ 1.28843247e-09 3.05806362e-09 -3.13599448e-10] [-3.29257701e-09 -4.13216556e-10 -3.13599448e-10] [-2.40025280e-10 -1.58463892e-09 -5.23998700e-10] [ 1.49235020e-09 5.84451467e-10 -5.23998700e-10] [-1.25232492e-09 1.00018745e-09 -5.23998700e-10] [-2.52710403e-10 8.01773357e-10 4.78836884e-09] [-5.68000894e-10 -6.19740308e-10 4.78836884e-09] [ 8.20711297e-10 -1.82033050e-10 4.78836884e-09] [-2.38984246e-09 1.73724468e-09 -4.06142063e-09] [-3.09576794e-10 -2.93828661e-09 -4.06142063e-09] [ 2.69941925e-09 1.20104194e-09 -4.06142063e-09] [-1.03688772e-09 9.11041480e-10 9.89558544e-10] [-2.70541207e-10 -1.35349184e-09 9.89558544e-10] [ 1.30742892e-09 4.42450364e-10 9.89558544e-10] [ 3.11968324e-10 -6.63807441e-10 -8.78908615e-10] [ 4.18889945e-10 6.02076214e-10 -8.78908615e-10] [-7.30858269e-10 6.17312268e-11 -8.78908615e-10]] stress = [ 2.69518148e-11 2.69518148e-11 6.25749204e-11 -5.32925527e-47 1.83942508e-47 4.93687421e-27] energy per atom = -2.7850751612121925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0