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 14:35:53 -47.199539 2.6222 BFGS: 1 14:35:53 -48.633757 2.8866 BFGS: 2 14:35:53 -49.921521 3.9073 BFGS: 3 14:35:53 -48.954673 4.5402 BFGS: 4 14:35:53 -50.002811 3.0747 BFGS: 5 14:35:53 -49.680971 3.0924 BFGS: 6 14:35:53 -50.357935 2.3132 BFGS: 7 14:35:53 -48.690027 4.7848 BFGS: 8 14:35:53 -50.601232 3.4271 BFGS: 9 14:35:53 -49.579677 2.4910 BFGS: 10 14:35:53 -50.132039 2.4660 BFGS: 11 14:35:53 -49.433781 4.7343 BFGS: 12 14:35:53 -50.684929 2.5807 BFGS: 13 14:35:53 -50.862211 1.3661 BFGS: 14 14:35:53 -50.874475 2.2002 BFGS: 15 14:35:53 -50.940469 1.1773 BFGS: 16 14:35:53 -50.997262 1.2158 BFGS: 17 14:35:53 -51.067166 0.7887 BFGS: 18 14:35:53 -51.139340 0.8456 BFGS: 19 14:35:53 -51.195095 0.9532 BFGS: 20 14:35:53 -51.241362 0.9324 BFGS: 21 14:35:53 -51.259713 0.4250 BFGS: 22 14:35:53 -51.266593 0.1844 BFGS: 23 14:35:53 -51.275464 0.2213 BFGS: 24 14:35:53 -51.294017 0.3818 BFGS: 25 14:35:53 -51.307150 0.4731 BFGS: 26 14:35:53 -51.318932 0.2504 BFGS: 27 14:35:53 -51.322358 0.1206 BFGS: 28 14:35:53 -51.324011 0.1381 BFGS: 29 14:35:53 -51.322725 0.2441 BFGS: 30 14:35:53 -51.335685 0.3418 BFGS: 31 14:35:53 -51.329832 0.1874 BFGS: 32 14:35:53 -51.341457 0.1677 BFGS: 33 14:35:53 -51.344307 0.1699 BFGS: 34 14:35:54 -51.338024 0.1553 BFGS: 35 14:35:54 -51.339533 0.0835 BFGS: 36 14:35:54 -51.342792 0.1989 BFGS: 37 14:35:54 -51.350102 0.3822 BFGS: 38 14:35:54 -51.361102 0.4981 BFGS: 39 14:35:54 -51.373091 0.6335 BFGS: 40 14:35:54 -51.387312 0.8533 BFGS: 41 14:35:54 -51.405265 1.0871 BFGS: 42 14:35:54 -51.432425 1.1244 BFGS: 43 14:35:54 -51.464403 0.5003 BFGS: 44 14:35:54 -51.474461 0.8737 BFGS: 45 14:35:54 -51.494732 0.5836 BFGS: 46 14:35:54 -51.504147 0.4831 BFGS: 47 14:35:54 -51.517186 0.5944 BFGS: 48 14:35:54 -51.532878 0.4752 BFGS: 49 14:35:54 -51.545026 0.4839 BFGS: 50 14:35:54 -51.550758 0.2564 BFGS: 51 14:35:54 -51.553052 0.1547 BFGS: 52 14:35:54 -51.559860 0.1502 BFGS: 53 14:35:54 -51.560281 0.2833 BFGS: 54 14:35:54 -51.564743 0.1590 BFGS: 55 14:35:54 -51.566240 0.0913 BFGS: 56 14:35:54 -51.569449 0.1777 BFGS: 57 14:35:54 -51.578585 0.1918 BFGS: 58 14:35:54 -51.581178 0.1856 BFGS: 59 14:35:54 -51.584808 0.1011 BFGS: 60 14:35:54 -51.584669 0.0953 BFGS: 61 14:35:54 -51.584699 0.1021 BFGS: 62 14:35:54 -51.585128 0.0809 BFGS: 63 14:35:54 -51.587279 0.1339 BFGS: 64 14:35:54 -51.588321 0.1397 BFGS: 65 14:35:54 -51.589596 0.1132 BFGS: 66 14:35:54 -51.590601 0.1209 BFGS: 67 14:35:54 -51.592808 0.1163 BFGS: 68 14:35:54 -51.595954 0.1735 BFGS: 69 14:35:54 -51.599088 0.1466 BFGS: 70 14:35:54 -51.601163 0.1096 BFGS: 71 14:35:54 -51.603049 0.0989 BFGS: 72 14:35:54 -51.605797 0.1008 BFGS: 73 14:35:54 -51.608717 0.0700 BFGS: 74 14:35:54 -51.611454 0.0980 BFGS: 75 14:35:54 -51.612992 0.1203 BFGS: 76 14:35:54 -51.613172 0.0521 BFGS: 77 14:35:54 -51.613504 0.0690 BFGS: 78 14:35:54 -51.613958 0.0511 BFGS: 79 14:35:54 -51.616334 0.0923 BFGS: 80 14:35:54 -51.619121 0.1079 BFGS: 81 14:35:54 -51.621026 0.1174 BFGS: 82 14:35:54 -51.622950 0.1195 BFGS: 83 14:35:54 -51.624466 0.1125 BFGS: 84 14:35:54 -51.628448 0.1349 BFGS: 85 14:35:54 -51.629544 0.1354 BFGS: 86 14:35:54 -51.631426 0.1348 BFGS: 87 14:35:54 -51.633186 0.1398 BFGS: 88 14:35:54 -51.635292 0.1810 BFGS: 89 14:35:54 -51.637686 0.1541 BFGS: 90 14:35:54 -51.640269 0.1689 BFGS: 91 14:35:54 -51.636430 0.3790 BFGS: 92 14:35:54 -51.639893 0.1609 BFGS: 93 14:35:54 -51.648117 0.1041 BFGS: 94 14:35:54 -51.650397 0.0685 BFGS: 95 14:35:54 -51.638647 0.0914 BFGS: 96 14:35:54 -51.641049 0.0561 BFGS: 97 14:35:54 -51.649301 0.0518 BFGS: 98 14:35:54 -51.641760 0.0401 BFGS: 99 14:35:54 -51.641954 0.0393 BFGS: 100 14:35:54 -51.650155 0.0512 BFGS: 101 14:35:54 -51.650660 0.0492 BFGS: 102 14:35:54 -51.644281 0.0754 BFGS: 103 14:35:54 -51.645826 0.1196 BFGS: 104 14:35:54 -51.649574 0.1431 BFGS: 105 14:35:54 -51.660129 0.1567 BFGS: 106 14:35:54 -51.663025 0.1878 BFGS: 107 14:35:54 -51.666156 0.1539 BFGS: 108 14:35:55 -51.668969 0.1743 BFGS: 109 14:35:55 -51.670264 0.1967 BFGS: 110 14:35:55 -51.674025 0.3149 BFGS: 111 14:35:55 -51.673788 0.2569 BFGS: 112 14:35:55 -51.669016 0.1684 BFGS: 113 14:35:55 -51.670851 0.1171 BFGS: 114 14:35:55 -51.677484 0.1629 BFGS: 115 14:35:55 -51.680073 0.1078 BFGS: 116 14:35:55 -51.681691 0.0836 BFGS: 117 14:35:55 -51.683066 0.0765 BFGS: 118 14:35:55 -51.682794 0.0313 BFGS: 119 14:35:55 -51.682945 0.0789 BFGS: 120 14:35:55 -51.683186 0.0465 BFGS: 121 14:35:55 -51.684081 0.0793 BFGS: 122 14:35:55 -51.684523 0.0494 BFGS: 123 14:35:55 -51.685555 0.1136 BFGS: 124 14:35:55 -51.686507 0.1333 BFGS: 125 14:35:55 -51.687877 0.1004 BFGS: 126 14:35:55 -51.688658 0.0599 BFGS: 127 14:35:55 -51.689847 0.0842 BFGS: 128 14:35:55 -51.690937 0.3607 BFGS: 129 14:35:55 -51.692583 0.1686 BFGS: 130 14:35:55 -51.694179 0.1248 BFGS: 131 14:35:55 -51.696178 0.1180 BFGS: 132 14:35:55 -51.692472 0.2184 BFGS: 133 14:35:55 -51.696424 0.4030 BFGS: 134 14:35:55 -51.696503 0.4057 BFGS: 135 14:35:55 -51.695989 0.0485 BFGS: 136 14:35:55 -51.696390 0.0801 BFGS: 137 14:35:55 -51.699266 0.0384 BFGS: 138 14:35:55 -51.696760 0.0593 BFGS: 139 14:35:55 -51.696901 0.0432 BFGS: 140 14:35:55 -51.696974 0.0199 BFGS: 141 14:35:55 -51.697062 0.0201 BFGS: 142 14:35:55 -51.697167 0.0279 BFGS: 143 14:35:55 -51.697287 0.0293 BFGS: 144 14:35:55 -51.697443 0.0309 BFGS: 145 14:35:55 -51.697667 0.0280 BFGS: 146 14:35:55 -51.698036 0.0435 BFGS: 147 14:35:55 -51.698539 0.0524 BFGS: 148 14:35:55 -51.699103 0.0617 BFGS: 149 14:35:55 -51.699644 0.0567 BFGS: 150 14:35:55 -51.700127 0.0415 BFGS: 151 14:35:55 -51.700404 0.0381 BFGS: 152 14:35:55 -51.700634 0.0296 BFGS: 153 14:35:55 -51.700753 0.0212 BFGS: 154 14:35:55 -51.700818 0.0188 BFGS: 155 14:35:55 -51.700854 0.0099 BFGS: 156 14:35:55 -51.700870 0.0072 BFGS: 157 14:35:55 -51.700874 0.0081 BFGS: 158 14:35:55 -51.700879 0.0068 BFGS: 159 14:35:55 -51.700881 0.0074 BFGS: 160 14:35:55 -51.700883 0.0076 BFGS: 161 14:35:55 -51.700884 0.0071 BFGS: 162 14:35:55 -51.700884 0.0074 BFGS: 163 14:35:55 -51.700884 0.0076 BFGS: 164 14:35:55 -51.700884 0.0078 BFGS: 165 14:35:55 -51.700884 0.0079 BFGS: 166 14:35:55 -51.700884 0.0080 BFGS: 167 14:35:55 -51.700884 0.0080 BFGS: 168 14:35:55 -51.700884 0.0080 BFGS: 169 14:35:55 -51.700884 0.0080 BFGS: 170 14:35:55 -51.700884 0.0080 BFGS: 171 14:35:55 -51.700884 0.0080 BFGS: 172 14:35:55 -51.700884 0.0080 BFGS: 173 14:35:55 -51.700884 0.0080 BFGS: 174 14:35:55 -51.700884 0.0079 BFGS: 175 14:35:55 -51.700884 0.0079 BFGS: 176 14:35:55 -51.700884 0.0079 BFGS: 177 14:35:55 -51.700884 0.0078 BFGS: 178 14:35:56 -51.700884 0.0078 BFGS: 179 14:35:56 -51.700884 0.0077 BFGS: 180 14:35:56 -51.700885 0.0076 BFGS: 181 14:35:56 -51.700885 0.0075 BFGS: 182 14:35:56 -51.700887 0.0075 BFGS: 183 14:35:56 -51.700890 0.0074 BFGS: 184 14:35:56 -51.701027 0.0094 BFGS: 185 14:35:56 -51.700908 0.0255 BFGS: 186 14:35:56 -51.700940 0.0181 BFGS: 187 14:35:56 -51.701333 0.0195 BFGS: 188 14:35:56 -51.701501 0.0316 BFGS: 189 14:35:56 -51.701562 0.0248 BFGS: 190 14:35:56 -51.701707 0.0110 BFGS: 191 14:35:56 -51.701693 0.0017 BFGS: 192 14:35:56 -51.701693 0.0023 BFGS: 193 14:35:56 -51.701694 0.0027 BFGS: 194 14:35:56 -51.701695 0.0020 BFGS: 195 14:35:56 -51.701696 0.0011 BFGS: 196 14:35:56 -51.701696 0.0002 BFGS: 197 14:35:56 -51.701696 0.0002 BFGS: 198 14:35:56 -51.701696 0.0001 BFGS: 199 14:35:56 -51.701696 0.0000 BFGS: 200 14:35:56 -51.701696 0.0000 BFGS: 201 14:35:56 -51.701696 0.0000 BFGS: 202 14:35:56 -51.701696 0.0000 BFGS: 203 14:35:56 -51.701696 0.0000 BFGS: 204 14:35:56 -51.701696 0.0000 BFGS: 205 14:35:56 -51.701696 0.0000 BFGS: 206 14:35:56 -51.701696 0.0000 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