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 16:51:25 20.244326 6.291454 BFGS: 1 16:51:25 15.585358 5.039646 BFGS: 2 16:51:25 11.798247 4.155267 BFGS: 3 16:51:25 8.667151 3.429406 BFGS: 4 16:51:25 6.068598 2.800696 BFGS: 5 16:51:26 3.926045 2.254380 BFGS: 6 16:51:26 2.193102 1.819722 BFGS: 7 16:51:26 0.841632 1.441250 BFGS: 8 16:51:26 -0.180878 1.108161 BFGS: 9 16:51:26 -0.920304 0.811785 BFGS: 10 16:51:26 -1.418001 0.656948 BFGS: 11 16:51:26 -1.714228 0.595568 BFGS: 12 16:51:26 -1.856025 0.556269 BFGS: 13 16:51:26 -1.914169 0.559190 BFGS: 14 16:51:26 -2.014378 0.537665 BFGS: 15 16:51:26 -2.119717 0.480767 BFGS: 16 16:51:26 -2.228213 0.452622 BFGS: 17 16:51:26 -2.335188 0.471944 BFGS: 18 16:51:26 -2.436353 0.482778 BFGS: 19 16:51:26 -2.528878 0.482980 BFGS: 20 16:51:26 -2.611572 0.476037 BFGS: 21 16:51:26 -2.684452 0.464166 BFGS: 22 16:51:26 -2.748143 0.448351 BFGS: 23 16:51:26 -2.803485 0.428732 BFGS: 24 16:51:26 -2.851426 0.405208 BFGS: 25 16:51:26 -2.893037 0.378102 BFGS: 26 16:51:26 -2.929474 0.348390 BFGS: 27 16:51:26 -2.961990 0.317283 BFGS: 28 16:51:26 -2.992012 0.285931 BFGS: 29 16:51:26 -3.021163 0.298937 BFGS: 30 16:51:26 -3.051347 0.307440 BFGS: 31 16:51:26 -3.085002 0.309368 BFGS: 32 16:51:26 -3.125879 0.302764 BFGS: 33 16:51:26 -3.181604 0.281969 BFGS: 34 16:51:26 -3.248634 0.239903 BFGS: 35 16:51:26 -3.294583 0.234799 BFGS: 36 16:51:26 -3.322921 0.221707 BFGS: 37 16:51:26 -3.334886 0.190955 BFGS: 38 16:51:26 -3.348791 0.170135 BFGS: 39 16:51:26 -3.366251 0.165626 BFGS: 40 16:51:26 -3.389564 0.165994 BFGS: 41 16:51:26 -3.416534 0.185040 BFGS: 42 16:51:26 -3.437481 0.216357 BFGS: 43 16:51:26 -3.450682 0.234820 BFGS: 44 16:51:26 -3.460182 0.235511 BFGS: 45 16:51:26 -3.470408 0.224523 BFGS: 46 16:51:26 -3.490574 0.195853 BFGS: 47 16:51:26 -3.515518 0.162519 BFGS: 48 16:51:26 -3.543160 0.161784 BFGS: 49 16:51:26 -3.571054 0.152587 BFGS: 50 16:51:26 -3.595582 0.127749 BFGS: 51 16:51:26 -3.612722 0.090429 BFGS: 52 16:51:26 -3.617951 0.066583 BFGS: 53 16:51:26 -3.619434 0.074334 BFGS: 54 16:51:26 -3.622342 0.082430 BFGS: 55 16:51:26 -3.625898 0.084735 BFGS: 56 16:51:26 -3.634303 0.084596 BFGS: 57 16:51:26 -3.645104 0.085513 BFGS: 58 16:51:26 -3.653443 0.089245 BFGS: 59 16:51:26 -3.656482 0.086368 BFGS: 60 16:51:26 -3.658062 0.080142 BFGS: 61 16:51:26 -3.660689 0.073398 BFGS: 62 16:51:26 -3.666319 0.072040 BFGS: 63 16:51:26 -3.676001 0.063027 BFGS: 64 16:51:26 -3.686339 0.072476 BFGS: 65 16:51:26 -3.694321 0.080773 BFGS: 66 16:51:26 -3.696466 0.075437 BFGS: 67 16:51:26 -3.698544 0.078762 BFGS: 68 16:51:26 -3.703394 0.087184 BFGS: 69 16:51:26 -3.714504 0.102652 BFGS: 70 16:51:26 -3.726917 0.113539 BFGS: 71 16:51:26 -3.739690 0.120177 BFGS: 72 16:51:26 -3.752568 0.124358 BFGS: 73 16:51:26 -3.765358 0.127160 BFGS: 74 16:51:26 -3.778018 0.129261 BFGS: 75 16:51:26 -3.790608 0.142328 BFGS: 76 16:51:26 -3.803124 0.158000 BFGS: 77 16:51:26 -3.815582 0.174281 BFGS: 78 16:51:26 -3.828012 0.190802 BFGS: 79 16:51:26 -3.840437 0.207177 BFGS: 80 16:51:26 -3.852850 0.223027 BFGS: 81 16:51:26 -3.865197 0.237995 BFGS: 82 16:51:26 -3.877367 0.251742 BFGS: 83 16:51:26 -3.889147 0.263967 BFGS: 84 16:51:26 -3.900222 0.274466 BFGS: 85 16:51:26 -3.910314 0.283148 BFGS: 86 16:51:26 -3.919316 0.289980 BFGS: 87 16:51:26 -3.927324 0.294932 BFGS: 88 16:51:26 -3.934572 0.297946 BFGS: 89 16:51:26 -3.941343 0.298946 BFGS: 90 16:51:26 -3.947894 0.297842 BFGS: 91 16:51:26 -3.954412 0.294529 BFGS: 92 16:51:26 -3.961002 0.288869 BFGS: 93 16:51:26 -3.967707 0.280661 BFGS: 94 16:51:26 -3.974547 0.269611 BFGS: 95 16:51:26 -3.981561 0.255278 BFGS: 96 16:51:26 -3.988930 0.236923 BFGS: 97 16:51:26 -3.997344 0.213059 BFGS: 98 16:51:26 -4.009417 0.216104 BFGS: 99 16:51:26 -4.033221 0.236710 BFGS: 100 16:51:26 -4.079216 0.262292 BFGS: 101 16:51:26 -4.151925 0.262754 BFGS: 102 16:51:26 -4.210428 0.252970 BFGS: 103 16:51:26 -4.262587 0.283691 BFGS: 104 16:51:26 -4.296321 0.283442 BFGS: 105 16:51:26 -4.329816 0.258341 BFGS: 106 16:51:26 -4.352848 0.222395 BFGS: 107 16:51:26 -4.380313 0.187828 BFGS: 108 16:51:26 -4.400194 0.179008 BFGS: 109 16:51:26 -4.414501 0.159753 BFGS: 110 16:51:26 -4.422278 0.148144 BFGS: 111 16:51:26 -4.429316 0.140995 BFGS: 112 16:51:26 -4.439843 0.141553 BFGS: 113 16:51:26 -4.460046 0.144349 BFGS: 114 16:51:26 -4.483160 0.130463 BFGS: 115 16:51:26 -4.507177 0.103923 BFGS: 116 16:51:26 -4.525374 0.095247 BFGS: 117 16:51:26 -4.531920 0.097843 BFGS: 118 16:51:26 -4.533404 0.102946 BFGS: 119 16:51:26 -4.535282 0.104180 BFGS: 120 16:51:26 -4.540592 0.105524 BFGS: 121 16:51:26 -4.551415 0.107818 BFGS: 122 16:51:26 -4.565045 0.111311 BFGS: 123 16:51:26 -4.579333 0.113850 BFGS: 124 16:51:26 -4.594434 0.114512 BFGS: 125 16:51:26 -4.610125 0.121854 BFGS: 126 16:51:26 -4.626008 0.127303 BFGS: 127 16:51:26 -4.641718 0.131072 BFGS: 128 16:51:26 -4.656939 0.133542 BFGS: 129 16:51:26 -4.671311 0.135015 BFGS: 130 16:51:26 -4.684431 0.135738 BFGS: 131 16:51:26 -4.695849 0.135917 BFGS: 132 16:51:26 -4.705134 0.138556 BFGS: 133 16:51:26 -4.712294 0.148146 BFGS: 134 16:51:26 -4.717409 0.153269 BFGS: 135 16:51:26 -4.732844 0.173787 BFGS: 136 16:51:26 -4.747708 0.184158 BFGS: 137 16:51:26 -4.764515 0.182513 BFGS: 138 16:51:26 -4.785113 0.168940 BFGS: 139 16:51:26 -4.808135 0.146341 BFGS: 140 16:51:26 -4.831024 0.121093 BFGS: 141 16:51:26 -4.845879 0.111281 BFGS: 142 16:51:26 -4.857441 0.101319 BFGS: 143 16:51:26 -4.862782 0.091732 BFGS: 144 16:51:26 -4.865611 0.086678 BFGS: 145 16:51:26 -4.869383 0.093609 BFGS: 146 16:51:26 -4.880722 0.108098 BFGS: 147 16:51:26 -4.892273 0.115418 BFGS: 148 16:51:26 -4.904634 0.113114 BFGS: 149 16:51:26 -4.912166 0.103101 BFGS: 150 16:51:26 -4.915110 0.094786 BFGS: 151 16:51:26 -4.916582 0.091344 BFGS: 152 16:51:26 -4.918269 0.089376 BFGS: 153 16:51:26 -4.921806 0.087235 BFGS: 154 16:51:26 -4.929198 0.082478 BFGS: 155 16:51:26 -4.938317 0.077349 BFGS: 156 16:51:26 -4.947089 0.077778 BFGS: 157 16:51:26 -4.955272 0.074974 BFGS: 158 16:51:26 -4.962344 0.070157 BFGS: 159 16:51:26 -4.968515 0.067129 BFGS: 160 16:51:26 -4.974785 0.067291 BFGS: 161 16:51:26 -4.983101 0.074394 BFGS: 162 16:51:26 -4.994721 0.086423 BFGS: 163 16:51:26 -5.010969 0.097320 BFGS: 164 16:51:26 -5.033191 0.107265 BFGS: 165 16:51:26 -5.062518 0.120122 BFGS: 166 16:51:26 -5.099689 0.142980 BFGS: 167 16:51:26 -5.142798 0.161868 BFGS: 168 16:51:26 -5.188827 0.174662 BFGS: 169 16:51:26 -5.236644 0.181617 BFGS: 170 16:51:26 -5.286675 0.184375 BFGS: 171 16:51:26 -5.337312 0.201771 BFGS: 172 16:51:26 -5.390129 0.224158 BFGS: 173 16:51:26 -5.451209 0.249463 BFGS: 174 16:51:26 -5.507993 0.270086 BFGS: 175 16:51:26 -5.564954 0.292898 BFGS: 176 16:51:26 -5.621848 0.317762 BFGS: 177 16:51:26 -5.676780 0.344040 BFGS: 178 16:51:26 -5.728469 0.370573 BFGS: 179 16:51:26 -5.776043 0.395924 BFGS: 180 16:51:26 -5.819379 0.418544 BFGS: 181 16:51:26 -5.858695 0.436944 BFGS: 182 16:51:26 -5.894544 0.450243 BFGS: 183 16:51:26 -5.927943 0.458460 BFGS: 184 16:51:26 -5.960389 0.462230 BFGS: 185 16:51:26 -5.993564 0.462436 BFGS: 186 16:51:26 -6.029394 0.459833 BFGS: 187 16:51:26 -6.070895 0.454762 BFGS: 188 16:51:26 -6.118483 0.447772 BFGS: 189 16:51:26 -6.166303 0.441228 BFGS: 190 16:51:26 -6.221360 0.434012 BFGS: 191 16:51:26 -6.272417 0.428118 BFGS: 192 16:51:26 -6.318834 0.421620 BFGS: 193 16:51:26 -6.366126 0.412942 BFGS: 194 16:51:26 -6.417400 0.400149 BFGS: 195 16:51:26 -6.475671 0.383906 BFGS: 196 16:51:26 -6.543931 0.365394 BFGS: 197 16:51:26 -6.601623 0.352689 BFGS: 198 16:51:26 -6.654958 0.343890 BFGS: 199 16:51:26 -6.707170 0.351816 BFGS: 200 16:51:26 -6.759643 0.358754 BFGS: 201 16:51:26 -6.812928 0.364086 BFGS: 202 16:51:26 -6.867155 0.367446 BFGS: 203 16:51:26 -6.922259 0.368453 BFGS: 204 16:51:26 -6.978030 0.366855 BFGS: 205 16:51:26 -7.034197 0.362298 BFGS: 206 16:51:26 -7.090373 0.354534 BFGS: 207 16:51:26 -7.145252 0.343344 BFGS: 208 16:51:26 -7.196068 0.329281 BFGS: 209 16:51:26 -7.242855 0.312376 BFGS: 210 16:51:26 -7.285600 0.292867 BFGS: 211 16:51:26 -7.324190 0.270658 BFGS: 212 16:51:26 -7.358445 0.246049 BFGS: 213 16:51:26 -7.388048 0.218808 BFGS: 214 16:51:26 -7.412664 0.189618 BFGS: 215 16:51:26 -7.431778 0.158165 BFGS: 216 16:51:26 -7.444968 0.132008 BFGS: 217 16:51:26 -7.451444 0.120479 BFGS: 218 16:51:26 -7.454496 0.110042 BFGS: 219 16:51:26 -7.461041 0.098200 BFGS: 220 16:51:26 -7.466347 0.092265 BFGS: 221 16:51:26 -7.471500 0.087857 BFGS: 222 16:51:26 -7.479476 0.074878 BFGS: 223 16:51:26 -7.490549 0.068035 BFGS: 224 16:51:26 -7.498071 0.050326 BFGS: 225 16:51:26 -7.501081 0.033955 BFGS: 226 16:51:26 -7.501468 0.031950 BFGS: 227 16:51:26 -7.501722 0.032700 BFGS: 228 16:51:26 -7.502118 0.031472 BFGS: 229 16:51:26 -7.502938 0.028546 BFGS: 230 16:51:26 -7.503839 0.022417 BFGS: 231 16:51:26 -7.504609 0.018757 BFGS: 232 16:51:26 -7.505012 0.013286 BFGS: 233 16:51:26 -7.505173 0.012439 BFGS: 234 16:51:26 -7.505230 0.011943 BFGS: 235 16:51:26 -7.505255 0.012336 BFGS: 236 16:51:26 -7.505278 0.012108 BFGS: 237 16:51:26 -7.505321 0.011985 BFGS: 238 16:51:26 -7.505405 0.011329 BFGS: 239 16:51:26 -7.505536 0.009382 BFGS: 240 16:51:26 -7.505658 0.006601 BFGS: 241 16:51:26 -7.505709 0.004844 BFGS: 242 16:51:26 -7.505718 0.003987 BFGS: 243 16:51:26 -7.505719 0.003628 BFGS: 244 16:51:26 -7.505722 0.003133 BFGS: 245 16:51:27 -7.505729 0.002785 BFGS: 246 16:51:27 -7.505739 0.002486 BFGS: 247 16:51:27 -7.505750 0.001781 BFGS: 248 16:51:27 -7.505755 0.000684 BFGS: 249 16:51:27 -7.505756 0.000131 BFGS: 250 16:51:27 -7.505756 0.000035 BFGS: 251 16:51:27 -7.505756 0.000019 BFGS: 252 16:51:27 -7.505756 0.000005 BFGS: 253 16:51:27 -7.505756 0.000001 BFGS: 254 16:51:27 -7.505756 0.000000 BFGS: 255 16:51:27 -7.505756 0.000000 BFGS: 256 16:51:27 -7.505756 0.000000 Minimization converged after 256 steps. Maximum force component: 8.578980769979325e-09 eV/Angstrom Maximum stress component: 1.4890197772675644e-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([[9.567840001235934, 6.115061572385453e-13, 2.762914631942714e-38], [-4.783920000618491, 8.285992500414954, -3.5096414325598374e-36], [5.383487408870823e-39, -2.9025713237558545e-36, 5.208072428465978]]) forces = [[-1.20538820e-09 -1.14745024e-09 1.36056499e-09] [ 1.59641516e-09 -4.70171679e-10 1.36056499e-09] [-3.91026962e-10 1.61762192e-09 1.36056499e-09] [-4.61947510e-10 1.06917062e-09 -3.26304377e-09] [-6.94955163e-10 -9.34643589e-10 -3.26304377e-09] [ 1.15690267e-09 -1.34527031e-10 -3.26304377e-09] [ 1.70950756e-09 -1.67850311e-09 -1.64983389e-09] [ 5.98872556e-10 2.31972853e-09 -1.64983389e-09] [-2.30838011e-09 -6.41225416e-10 -1.64983389e-09] [-2.99215016e-10 -1.26704954e-09 -1.77063908e-09] [ 1.24690460e-09 3.74396965e-10 -1.77063908e-09] [-9.47689581e-10 8.92652574e-10 -1.77063908e-09] [ 4.54872377e-09 7.27994682e-09 3.45308287e-09] [-8.57898077e-09 2.99336929e-10 3.45308287e-09] [ 4.03025700e-09 -7.57928375e-09 3.45308287e-09] [-3.71551240e-09 3.11934784e-09 1.86986887e-09] [-8.43678277e-10 -4.77740205e-09 1.86986887e-09] [ 4.55919067e-09 1.65805420e-09 1.86986887e-09]] stress = [ 1.46260152e-11 1.46260152e-11 -1.48901978e-10 4.76044616e-35 2.20763244e-47 -6.96175036e-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.