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: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== 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 15:29:06 20.244326 6.291454 BFGS: 1 15:29:06 15.585358 5.039646 BFGS: 2 15:29:06 11.798247 4.155267 BFGS: 3 15:29:06 8.667151 3.429406 BFGS: 4 15:29:06 6.068598 2.800696 BFGS: 5 15:29:06 3.926045 2.254380 BFGS: 6 15:29:06 2.193102 1.819722 BFGS: 7 15:29:06 0.841632 1.441250 BFGS: 8 15:29:06 -0.180878 1.108161 BFGS: 9 15:29:06 -0.920304 0.811785 BFGS: 10 15:29:06 -1.418001 0.656948 BFGS: 11 15:29:06 -1.714228 0.595568 BFGS: 12 15:29:06 -1.856025 0.556269 BFGS: 13 15:29:06 -1.914169 0.559190 BFGS: 14 15:29:06 -2.014378 0.537665 BFGS: 15 15:29:06 -2.119717 0.480767 BFGS: 16 15:29:07 -2.228213 0.452622 BFGS: 17 15:29:07 -2.335188 0.471944 BFGS: 18 15:29:07 -2.436353 0.482778 BFGS: 19 15:29:07 -2.528878 0.482980 BFGS: 20 15:29:07 -2.611572 0.476037 BFGS: 21 15:29:07 -2.684452 0.464166 BFGS: 22 15:29:07 -2.748143 0.448351 BFGS: 23 15:29:07 -2.803485 0.428732 BFGS: 24 15:29:07 -2.851426 0.405208 BFGS: 25 15:29:07 -2.893037 0.378102 BFGS: 26 15:29:07 -2.929474 0.348390 BFGS: 27 15:29:07 -2.961990 0.317283 BFGS: 28 15:29:07 -2.992012 0.285931 BFGS: 29 15:29:07 -3.021163 0.298937 BFGS: 30 15:29:07 -3.051347 0.307440 BFGS: 31 15:29:07 -3.085002 0.309368 BFGS: 32 15:29:07 -3.125879 0.302764 BFGS: 33 15:29:07 -3.181604 0.281969 BFGS: 34 15:29:07 -3.248634 0.239903 BFGS: 35 15:29:07 -3.294583 0.234799 BFGS: 36 15:29:07 -3.322921 0.221707 BFGS: 37 15:29:07 -3.334886 0.190955 BFGS: 38 15:29:07 -3.348791 0.170135 BFGS: 39 15:29:07 -3.366251 0.165626 BFGS: 40 15:29:07 -3.389564 0.165994 BFGS: 41 15:29:07 -3.416534 0.185040 BFGS: 42 15:29:07 -3.437481 0.216357 BFGS: 43 15:29:07 -3.450682 0.234820 BFGS: 44 15:29:07 -3.460182 0.235511 BFGS: 45 15:29:07 -3.470408 0.224523 BFGS: 46 15:29:07 -3.490574 0.195853 BFGS: 47 15:29:07 -3.515518 0.162519 BFGS: 48 15:29:07 -3.543160 0.161784 BFGS: 49 15:29:07 -3.571054 0.152587 BFGS: 50 15:29:07 -3.595582 0.127749 BFGS: 51 15:29:07 -3.612722 0.090429 BFGS: 52 15:29:07 -3.617951 0.066583 BFGS: 53 15:29:07 -3.619434 0.074334 BFGS: 54 15:29:07 -3.622342 0.082430 BFGS: 55 15:29:07 -3.625898 0.084735 BFGS: 56 15:29:07 -3.634303 0.084596 BFGS: 57 15:29:07 -3.645104 0.085513 BFGS: 58 15:29:07 -3.653443 0.089245 BFGS: 59 15:29:07 -3.656482 0.086368 BFGS: 60 15:29:07 -3.658062 0.080142 BFGS: 61 15:29:07 -3.660689 0.073398 BFGS: 62 15:29:07 -3.666319 0.072040 BFGS: 63 15:29:07 -3.676001 0.063027 BFGS: 64 15:29:07 -3.686339 0.072476 BFGS: 65 15:29:07 -3.694321 0.080773 BFGS: 66 15:29:07 -3.696466 0.075437 BFGS: 67 15:29:07 -3.698544 0.078762 BFGS: 68 15:29:07 -3.703394 0.087184 BFGS: 69 15:29:07 -3.714504 0.102652 BFGS: 70 15:29:07 -3.726917 0.113539 BFGS: 71 15:29:07 -3.739690 0.120177 BFGS: 72 15:29:07 -3.752568 0.124358 BFGS: 73 15:29:07 -3.765358 0.127160 BFGS: 74 15:29:07 -3.778018 0.129261 BFGS: 75 15:29:07 -3.790608 0.142328 BFGS: 76 15:29:07 -3.803124 0.158000 BFGS: 77 15:29:07 -3.815582 0.174281 BFGS: 78 15:29:07 -3.828012 0.190802 BFGS: 79 15:29:07 -3.840437 0.207177 BFGS: 80 15:29:07 -3.852850 0.223027 BFGS: 81 15:29:07 -3.865197 0.237995 BFGS: 82 15:29:07 -3.877367 0.251742 BFGS: 83 15:29:07 -3.889147 0.263967 BFGS: 84 15:29:07 -3.900222 0.274466 BFGS: 85 15:29:07 -3.910314 0.283148 BFGS: 86 15:29:07 -3.919316 0.289980 BFGS: 87 15:29:07 -3.927324 0.294932 BFGS: 88 15:29:07 -3.934572 0.297946 BFGS: 89 15:29:07 -3.941343 0.298946 BFGS: 90 15:29:07 -3.947894 0.297842 BFGS: 91 15:29:07 -3.954412 0.294529 BFGS: 92 15:29:07 -3.961002 0.288869 BFGS: 93 15:29:07 -3.967707 0.280661 BFGS: 94 15:29:07 -3.974547 0.269611 BFGS: 95 15:29:07 -3.981561 0.255278 BFGS: 96 15:29:07 -3.988930 0.236923 BFGS: 97 15:29:07 -3.997344 0.213059 BFGS: 98 15:29:07 -4.009417 0.216104 BFGS: 99 15:29:07 -4.033221 0.236710 BFGS: 100 15:29:07 -4.079216 0.262292 BFGS: 101 15:29:07 -4.151925 0.262754 BFGS: 102 15:29:07 -4.210428 0.252970 BFGS: 103 15:29:07 -4.262587 0.283691 BFGS: 104 15:29:07 -4.296321 0.283442 BFGS: 105 15:29:07 -4.329816 0.258341 BFGS: 106 15:29:07 -4.352848 0.222395 BFGS: 107 15:29:07 -4.380313 0.187828 BFGS: 108 15:29:07 -4.400194 0.179008 BFGS: 109 15:29:07 -4.414501 0.159753 BFGS: 110 15:29:07 -4.422278 0.148144 BFGS: 111 15:29:07 -4.429316 0.140995 BFGS: 112 15:29:07 -4.439843 0.141553 BFGS: 113 15:29:07 -4.460046 0.144349 BFGS: 114 15:29:07 -4.483160 0.130463 BFGS: 115 15:29:07 -4.507177 0.103923 BFGS: 116 15:29:07 -4.525374 0.095247 BFGS: 117 15:29:07 -4.531920 0.097843 BFGS: 118 15:29:07 -4.533404 0.102946 BFGS: 119 15:29:07 -4.535282 0.104180 BFGS: 120 15:29:07 -4.540592 0.105524 BFGS: 121 15:29:07 -4.551415 0.107818 BFGS: 122 15:29:07 -4.565045 0.111311 BFGS: 123 15:29:07 -4.579333 0.113850 BFGS: 124 15:29:07 -4.594434 0.114512 BFGS: 125 15:29:07 -4.610125 0.121854 BFGS: 126 15:29:07 -4.626008 0.127303 BFGS: 127 15:29:07 -4.641718 0.131072 BFGS: 128 15:29:07 -4.656939 0.133542 BFGS: 129 15:29:07 -4.671311 0.135015 BFGS: 130 15:29:07 -4.684431 0.135738 BFGS: 131 15:29:07 -4.695849 0.135917 BFGS: 132 15:29:07 -4.705134 0.138556 BFGS: 133 15:29:07 -4.712294 0.148146 BFGS: 134 15:29:07 -4.717409 0.153269 BFGS: 135 15:29:07 -4.732844 0.173787 BFGS: 136 15:29:07 -4.747708 0.184158 BFGS: 137 15:29:07 -4.764515 0.182513 BFGS: 138 15:29:07 -4.785113 0.168940 BFGS: 139 15:29:07 -4.808135 0.146341 BFGS: 140 15:29:07 -4.831024 0.121093 BFGS: 141 15:29:07 -4.845879 0.111281 BFGS: 142 15:29:07 -4.857441 0.101319 BFGS: 143 15:29:07 -4.862782 0.091732 BFGS: 144 15:29:07 -4.865611 0.086678 BFGS: 145 15:29:07 -4.869383 0.093609 BFGS: 146 15:29:07 -4.880722 0.108098 BFGS: 147 15:29:07 -4.892273 0.115418 BFGS: 148 15:29:07 -4.904634 0.113114 BFGS: 149 15:29:07 -4.912166 0.103101 BFGS: 150 15:29:07 -4.915110 0.094786 BFGS: 151 15:29:07 -4.916582 0.091344 BFGS: 152 15:29:07 -4.918269 0.089376 BFGS: 153 15:29:07 -4.921806 0.087235 BFGS: 154 15:29:07 -4.929198 0.082478 BFGS: 155 15:29:07 -4.938317 0.077349 BFGS: 156 15:29:07 -4.947089 0.077778 BFGS: 157 15:29:07 -4.955272 0.074974 BFGS: 158 15:29:07 -4.962344 0.070157 BFGS: 159 15:29:07 -4.968515 0.067129 BFGS: 160 15:29:07 -4.974785 0.067291 BFGS: 161 15:29:07 -4.983101 0.074394 BFGS: 162 15:29:07 -4.994721 0.086423 BFGS: 163 15:29:07 -5.010969 0.097320 BFGS: 164 15:29:07 -5.033191 0.107265 BFGS: 165 15:29:07 -5.062518 0.120122 BFGS: 166 15:29:07 -5.099689 0.142980 BFGS: 167 15:29:07 -5.142798 0.161868 BFGS: 168 15:29:07 -5.188827 0.174662 BFGS: 169 15:29:07 -5.236644 0.181617 BFGS: 170 15:29:07 -5.286675 0.184375 BFGS: 171 15:29:07 -5.337312 0.201771 BFGS: 172 15:29:07 -5.390129 0.224158 BFGS: 173 15:29:07 -5.451209 0.249463 BFGS: 174 15:29:07 -5.507993 0.270086 BFGS: 175 15:29:07 -5.564954 0.292898 BFGS: 176 15:29:07 -5.621848 0.317762 BFGS: 177 15:29:07 -5.676780 0.344040 BFGS: 178 15:29:07 -5.728469 0.370573 BFGS: 179 15:29:07 -5.776043 0.395924 BFGS: 180 15:29:07 -5.819379 0.418544 BFGS: 181 15:29:07 -5.858695 0.436944 BFGS: 182 15:29:07 -5.894544 0.450243 BFGS: 183 15:29:07 -5.927943 0.458460 BFGS: 184 15:29:07 -5.960389 0.462230 BFGS: 185 15:29:07 -5.993564 0.462436 BFGS: 186 15:29:07 -6.029394 0.459833 BFGS: 187 15:29:07 -6.070895 0.454762 BFGS: 188 15:29:07 -6.118483 0.447772 BFGS: 189 15:29:07 -6.166303 0.441228 BFGS: 190 15:29:07 -6.221360 0.434012 BFGS: 191 15:29:07 -6.272417 0.428118 BFGS: 192 15:29:07 -6.318834 0.421620 BFGS: 193 15:29:07 -6.366126 0.412942 BFGS: 194 15:29:07 -6.417400 0.400149 BFGS: 195 15:29:07 -6.475671 0.383906 BFGS: 196 15:29:07 -6.543931 0.365394 BFGS: 197 15:29:07 -6.601623 0.352689 BFGS: 198 15:29:07 -6.654958 0.343890 BFGS: 199 15:29:07 -6.707170 0.351816 BFGS: 200 15:29:07 -6.759643 0.358754 BFGS: 201 15:29:07 -6.812928 0.364086 BFGS: 202 15:29:07 -6.867155 0.367446 BFGS: 203 15:29:07 -6.922259 0.368453 BFGS: 204 15:29:07 -6.978030 0.366855 BFGS: 205 15:29:07 -7.034197 0.362298 BFGS: 206 15:29:07 -7.090373 0.354534 BFGS: 207 15:29:07 -7.145252 0.343344 BFGS: 208 15:29:07 -7.196068 0.329281 BFGS: 209 15:29:07 -7.242855 0.312376 BFGS: 210 15:29:07 -7.285600 0.292867 BFGS: 211 15:29:07 -7.324190 0.270658 BFGS: 212 15:29:07 -7.358445 0.246049 BFGS: 213 15:29:07 -7.388048 0.218808 BFGS: 214 15:29:07 -7.412664 0.189618 BFGS: 215 15:29:07 -7.431778 0.158165 BFGS: 216 15:29:07 -7.444968 0.132008 BFGS: 217 15:29:07 -7.451444 0.120479 BFGS: 218 15:29:07 -7.454496 0.110042 BFGS: 219 15:29:07 -7.461041 0.098200 BFGS: 220 15:29:07 -7.466347 0.092265 BFGS: 221 15:29:07 -7.471500 0.087857 BFGS: 222 15:29:07 -7.479476 0.074878 BFGS: 223 15:29:07 -7.490549 0.068035 BFGS: 224 15:29:07 -7.498071 0.050326 BFGS: 225 15:29:07 -7.501081 0.033955 BFGS: 226 15:29:07 -7.501468 0.031950 BFGS: 227 15:29:07 -7.501722 0.032700 BFGS: 228 15:29:07 -7.502118 0.031472 BFGS: 229 15:29:07 -7.502938 0.028546 BFGS: 230 15:29:07 -7.503839 0.022417 BFGS: 231 15:29:07 -7.504609 0.018757 BFGS: 232 15:29:07 -7.505012 0.013286 BFGS: 233 15:29:07 -7.505173 0.012439 BFGS: 234 15:29:07 -7.505230 0.011943 BFGS: 235 15:29:07 -7.505255 0.012336 BFGS: 236 15:29:07 -7.505278 0.012108 BFGS: 237 15:29:07 -7.505321 0.011985 BFGS: 238 15:29:07 -7.505405 0.011329 BFGS: 239 15:29:08 -7.505536 0.009382 BFGS: 240 15:29:08 -7.505658 0.006601 BFGS: 241 15:29:08 -7.505709 0.004844 BFGS: 242 15:29:08 -7.505718 0.003987 BFGS: 243 15:29:08 -7.505719 0.003628 BFGS: 244 15:29:08 -7.505722 0.003133 BFGS: 245 15:29:08 -7.505729 0.002785 BFGS: 246 15:29:08 -7.505739 0.002486 BFGS: 247 15:29:08 -7.505750 0.001781 BFGS: 248 15:29:08 -7.505755 0.000684 BFGS: 249 15:29:08 -7.505756 0.000131 BFGS: 250 15:29:08 -7.505756 0.000035 BFGS: 251 15:29:08 -7.505756 0.000019 BFGS: 252 15:29:08 -7.505756 0.000005 BFGS: 253 15:29:08 -7.505756 0.000001 BFGS: 254 15:29:08 -7.505756 0.000000 BFGS: 255 15:29:08 -7.505756 0.000000 BFGS: 256 15:29:08 -7.505756 0.000000 Minimization converged after 256 steps. Maximum force component: 8.57898310239712e-09 eV/Angstrom Maximum stress component: 1.48901902944604e-10 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 = [[0.44444444 0.55555556 0.919 ] [0.44444444 0.88888889 0.919 ] [0.11111111 0.55555556 0.919 ] [0.55555556 0.77777778 0.419 ] [0.22222222 0.77777778 0.419 ] [0.22222222 0.44444444 0.419 ] [0.55555556 0.44444444 0.419 ] [0.55555556 0.11111111 0.419 ] [0.88888889 0.44444444 0.419 ] [0.44444444 0.22222222 0.919 ] [0.77777778 0.22222222 0.919 ] [0.77777778 0.55555556 0.919 ] [0.88888889 0.11111111 0.419 ] [0.88888889 0.77777778 0.419 ] [0.22222222 0.11111111 0.419 ] [0.11111111 0.22222222 0.919 ] [0.77777778 0.88888889 0.919 ] [0.11111111 0.88888889 0.919 ]] cellpar = Cell([[9.567840001235925, -1.0983205580585612e-12, 5.16758433627122e-38], [-4.783920000617008, 8.285992500415821, -4.9438406438030325e-36], [2.0292130826977012e-38, 9.878782568913385e-37, 5.208072428465978]]) forces = [[-1.20538694e-09 -1.14744882e-09 1.36056494e-09] [ 1.59641330e-09 -4.70171299e-10 1.36056494e-09] [-3.91026361e-10 1.61762012e-09 1.36056494e-09] [-4.61948180e-10 1.06917150e-09 -3.26304324e-09] [-6.94955586e-10 -9.34644608e-10 -3.26304324e-09] [ 1.15690377e-09 -1.34526889e-10 -3.26304324e-09] [ 1.70950495e-09 -1.67850325e-09 -1.64983150e-09] [ 5.98873979e-10 2.31972634e-09 -1.64983150e-09] [-2.30837893e-09 -6.41223090e-10 -1.64983150e-09] [-2.99216564e-10 -1.26704997e-09 -1.77064149e-09] [ 1.24690575e-09 3.74395841e-10 -1.77064149e-09] [-9.47689183e-10 8.92654133e-10 -1.77064149e-09] [ 4.54872467e-09 7.27994899e-09 3.45308368e-09] [-8.57898310e-09 2.99336626e-10 3.45308368e-09] [ 4.03025843e-09 -7.57928562e-09 3.45308368e-09] [-3.71551430e-09 3.11934449e-09 1.86986761e-09] [-8.43674420e-10 -4.77740202e-09 1.86986761e-09] [ 4.55918872e-09 1.65805753e-09 1.86986761e-09]] stress = [ 1.46261457e-11 1.46261457e-11 -1.48901903e-10 -6.29318730e-47 1.05231013e-47 -8.56490200e-27] energy per atom = -0.4169864422754902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP18_143_6d, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.