element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 20:46:33 -28.327234 6.763839 BFGS: 1 20:46:33 -32.308058 5.200792 BFGS: 2 20:46:33 -34.090264 3.256888 BFGS: 3 20:46:33 -34.947095 2.274985 BFGS: 4 20:46:33 -35.605305 1.375929 BFGS: 5 20:46:33 -36.096575 1.000838 BFGS: 6 20:46:33 -36.338845 0.485815 BFGS: 7 20:46:33 -36.391157 0.514412 BFGS: 8 20:46:33 -36.316494 7.317364 BFGS: 9 20:46:33 -36.535612 0.754981 BFGS: 10 20:46:34 -36.616967 0.797273 BFGS: 11 20:46:34 -36.788562 1.685193 BFGS: 12 20:46:34 -37.735179 1.889951 BFGS: 13 20:46:34 -37.596186 4.234568 BFGS: 14 20:46:34 -37.762996 1.095737 BFGS: 15 20:46:34 -37.904687 0.938677 BFGS: 16 20:46:34 -37.997451 0.630530 BFGS: 17 20:46:34 -38.017908 3.230721 BFGS: 18 20:46:34 -38.074603 1.136918 BFGS: 19 20:46:34 -38.119002 0.412290 BFGS: 20 20:46:34 -38.167091 0.762402 BFGS: 21 20:46:34 -38.350520 3.449191 BFGS: 22 20:46:34 -39.861612 10.163368 BFGS: 23 20:46:34 -40.095234 4.069177 BFGS: 24 20:46:34 -40.141516 2.485739 BFGS: 25 20:46:34 -40.244503 0.632139 BFGS: 26 20:46:34 -40.276247 0.504842 BFGS: 27 20:46:34 -40.290431 0.485398 BFGS: 28 20:46:34 -40.320233 0.554064 BFGS: 29 20:46:34 -40.347592 0.603547 BFGS: 30 20:46:34 -40.374271 0.642022 BFGS: 31 20:46:34 -40.401265 0.673245 BFGS: 32 20:46:34 -40.428969 0.699471 BFGS: 33 20:46:34 -40.457481 0.722224 BFGS: 34 20:46:34 -40.486772 0.742578 BFGS: 35 20:46:34 -40.516756 0.761303 BFGS: 36 20:46:34 -40.547323 0.778956 BFGS: 37 20:46:34 -40.578340 0.795947 BFGS: 38 20:46:34 -40.609658 0.812573 BFGS: 39 20:46:34 -40.641111 0.829034 BFGS: 40 20:46:34 -40.672573 0.845394 BFGS: 41 20:46:34 -40.703991 0.867056 BFGS: 42 20:46:34 -40.728425 1.748509 BFGS: 43 20:46:34 -40.766439 0.993214 BFGS: 44 20:46:34 -40.797787 0.980947 BFGS: 45 20:46:34 -40.827976 1.023840 BFGS: 46 20:46:34 -40.857455 1.088881 BFGS: 47 20:46:34 -40.886392 1.147456 BFGS: 48 20:46:34 -40.914824 1.194431 BFGS: 49 20:46:34 -40.942795 1.241221 BFGS: 50 20:46:34 -40.970376 1.288162 BFGS: 51 20:46:34 -40.997603 1.335416 BFGS: 52 20:46:34 -41.024503 1.383050 BFGS: 53 20:46:34 -41.051097 1.431090 BFGS: 54 20:46:34 -41.077405 1.479539 BFGS: 55 20:46:34 -41.103444 1.528390 BFGS: 56 20:46:34 -41.129234 1.577636 BFGS: 57 20:46:34 -41.154796 1.627273 BFGS: 58 20:46:34 -41.180152 1.677302 BFGS: 59 20:46:34 -41.205328 1.727728 BFGS: 60 20:46:34 -41.230352 1.778565 BFGS: 61 20:46:34 -41.255254 1.829832 BFGS: 62 20:46:34 -41.280066 1.881556 BFGS: 63 20:46:34 -41.304820 1.933770 BFGS: 64 20:46:34 -41.329545 1.986509 BFGS: 65 20:46:34 -41.354264 2.039808 BFGS: 66 20:46:34 -41.378992 2.093699 BFGS: 67 20:46:34 -41.403732 2.148206 BFGS: 68 20:46:34 -41.428482 2.203353 BFGS: 69 20:46:34 -41.453234 2.259174 BFGS: 70 20:46:34 -41.477977 2.315693 BFGS: 71 20:46:34 -41.502698 2.372935 BFGS: 72 20:46:34 -41.527385 2.430911 BFGS: 73 20:46:34 -41.552025 2.489553 BFGS: 74 20:46:34 -41.576608 2.548786 BFGS: 75 20:46:35 -41.601128 2.608560 BFGS: 76 20:46:35 -41.625580 2.668843 BFGS: 77 20:46:35 -41.643142 2.293513 BFGS: 78 20:46:35 -41.670690 2.342244 BFGS: 79 20:46:35 -41.695192 2.387087 BFGS: 80 20:46:35 -41.718959 2.451051 BFGS: 81 20:46:35 -41.741200 2.513593 BFGS: 82 20:46:35 -41.762741 2.588752 BFGS: 83 20:46:35 -41.783475 2.667670 BFGS: 84 20:46:35 -41.803668 2.754792 BFGS: 85 20:46:35 -41.823390 2.847869 BFGS: 86 20:46:35 -41.842766 2.947653 BFGS: 87 20:46:35 -41.861895 3.053700 BFGS: 88 20:46:35 -41.880887 3.165928 BFGS: 89 20:46:35 -41.899867 3.284063 BFGS: 90 20:46:35 -41.918974 3.407767 BFGS: 91 20:46:35 -41.938377 3.536561 BFGS: 92 20:46:35 -41.958316 3.666705 BFGS: 93 20:46:35 -41.978866 3.796043 BFGS: 94 20:46:35 -41.999655 3.928538 BFGS: 95 20:46:35 -42.020846 3.996271 BFGS: 96 20:46:35 -42.043138 4.040004 BFGS: 97 20:46:35 -42.066642 4.080574 BFGS: 98 20:46:35 -42.091321 4.118217 BFGS: 99 20:46:35 -42.117196 4.152880 BFGS: 100 20:46:35 -42.144383 4.184169 BFGS: 101 20:46:35 -42.173131 4.211296 BFGS: 102 20:46:35 -42.203899 4.233003 BFGS: 103 20:46:35 -42.237481 4.247420 BFGS: 104 20:46:35 -42.274258 4.251698 BFGS: 105 20:46:35 -42.313833 4.243244 BFGS: 106 20:46:35 -42.357720 4.220556 BFGS: 107 20:46:35 -42.407603 4.183085 BFGS: 108 20:46:35 -42.464919 4.131661 BFGS: 109 20:46:35 -42.530310 4.068744 BFGS: 110 20:46:35 -42.603268 3.998347 BFGS: 111 20:46:35 -42.681159 3.925440 BFGS: 112 20:46:35 -42.760293 3.853987 BFGS: 113 20:46:35 -42.842642 3.785444 BFGS: 114 20:46:35 -42.932150 3.719468 BFGS: 115 20:46:35 -43.644744 3.730449 BFGS: 116 20:46:35 -43.638147 3.357056 BFGS: 117 20:46:35 -43.728088 3.331287 BFGS: 118 20:46:35 -43.877331 3.325616 BFGS: 119 20:46:35 -44.033014 3.334999 BFGS: 120 20:46:35 -44.548749 3.345828 BFGS: 121 20:46:35 -44.578821 3.371066 BFGS: 122 20:46:35 -44.606673 3.256841 BFGS: 123 20:46:35 -44.658302 2.848977 BFGS: 124 20:46:35 -44.769633 2.787558 BFGS: 125 20:46:35 -44.877969 2.790517 BFGS: 126 20:46:35 -44.963433 2.697406 BFGS: 127 20:46:35 -45.048263 2.689817 BFGS: 128 20:46:35 -45.121101 2.621659 BFGS: 129 20:46:35 -45.189131 2.599612 BFGS: 130 20:46:35 -45.248873 2.539001 BFGS: 131 20:46:35 -45.303549 2.519623 BFGS: 132 20:46:35 -45.351162 2.450954 BFGS: 133 20:46:35 -45.394522 2.448275 BFGS: 134 20:46:35 -45.431597 2.357112 BFGS: 135 20:46:35 -45.465454 2.375179 BFGS: 136 20:46:35 -45.494473 2.275523 BFGS: 137 20:46:35 -45.491037 3.694022 BFGS: 138 20:46:36 -45.560552 2.156413 BFGS: 139 20:46:36 -45.608608 2.103178 BFGS: 140 20:46:36 -45.657781 2.036380 BFGS: 141 20:46:36 -45.711254 1.954018 BFGS: 142 20:46:36 -45.771192 2.170366 BFGS: 143 20:46:36 -45.811962 2.304955 BFGS: 144 20:46:36 -45.857396 1.977396 BFGS: 145 20:46:36 -45.765976 9.466995 BFGS: 146 20:46:36 -45.936178 2.172770 BFGS: 147 20:46:36 -45.984774 2.083513 BFGS: 148 20:46:36 -46.029673 2.139554 BFGS: 149 20:46:36 -46.073675 2.131343 BFGS: 150 20:46:36 -46.115994 2.145964 BFGS: 151 20:46:36 -46.157299 2.148473 BFGS: 152 20:46:36 -46.197693 2.151612 BFGS: 153 20:46:36 -46.237499 2.150245 BFGS: 154 20:46:36 -46.272956 2.146212 BFGS: 155 20:46:36 -46.304721 2.143915 BFGS: 156 20:46:36 -46.336573 2.142224 BFGS: 157 20:46:36 -46.368936 2.133424 BFGS: 158 20:46:36 -46.402194 2.120124 BFGS: 159 20:46:36 -46.436820 2.100708 BFGS: 160 20:46:36 -46.473303 2.075006 BFGS: 161 20:46:36 -46.512167 2.042342 BFGS: 162 20:46:36 -46.553961 2.002216 BFGS: 163 20:46:36 -46.599264 1.954078 BFGS: 164 20:46:36 -46.648682 1.897509 BFGS: 165 20:46:36 -46.702910 1.840198 BFGS: 166 20:46:36 -46.763628 1.768889 BFGS: 167 20:46:36 -46.829348 1.685303 BFGS: 168 20:46:36 -46.899367 1.590770 BFGS: 169 20:46:36 -46.973762 1.485750 BFGS: 170 20:46:36 -47.052539 1.370827 BFGS: 171 20:46:36 -47.136307 1.243670 BFGS: 172 20:46:36 -47.236281 1.185916 BFGS: 173 20:46:36 -47.476691 2.847362 BFGS: 174 20:46:36 -47.945003 5.985120 BFGS: 175 20:46:36 -48.584692 3.816687 BFGS: 176 20:46:36 -48.628515 1.785923 BFGS: 177 20:46:36 -48.659349 0.619317 BFGS: 178 20:46:36 -48.683654 0.555660 BFGS: 179 20:46:36 -48.703664 0.501232 BFGS: 180 20:46:36 -48.719606 0.458512 BFGS: 181 20:46:36 -48.732213 0.430130 BFGS: 182 20:46:36 -48.744034 0.417322 BFGS: 183 20:46:36 -48.759299 0.413286 BFGS: 184 20:46:36 -48.779747 0.412121 BFGS: 185 20:46:36 -48.801355 0.446475 BFGS: 186 20:46:36 -48.833234 0.560292 BFGS: 187 20:46:36 -48.882428 0.651041 BFGS: 188 20:46:36 -48.949711 0.722374 BFGS: 189 20:46:36 -49.033145 0.777690 BFGS: 190 20:46:36 -49.129115 0.818392 BFGS: 191 20:46:36 -49.233464 0.845636 BFGS: 192 20:46:36 -49.342315 0.860875 BFGS: 193 20:46:36 -49.452398 0.865670 BFGS: 194 20:46:36 -49.560982 0.861376 BFGS: 195 20:46:36 -49.665129 0.848584 BFGS: 196 20:46:36 -49.765630 0.830447 BFGS: 197 20:46:36 -49.862389 0.807943 BFGS: 198 20:46:36 -49.954787 0.781224 BFGS: 199 20:46:36 -50.042279 0.750486 BFGS: 200 20:46:36 -50.124399 0.715972 BFGS: 201 20:46:36 -50.200757 0.677965 BFGS: 202 20:46:37 -50.271015 0.636737 BFGS: 203 20:46:37 -50.334832 0.604733 BFGS: 204 20:46:37 -50.391676 0.605919 BFGS: 205 20:46:37 -50.441271 0.603774 BFGS: 206 20:46:37 -50.483064 0.597638 BFGS: 207 20:46:37 -50.516110 0.586466 BFGS: 208 20:46:37 -50.539531 0.568229 BFGS: 209 20:46:37 -50.553418 0.536631 BFGS: 210 20:46:37 -50.561533 0.503784 BFGS: 211 20:46:37 -50.587465 0.384007 BFGS: 212 20:46:37 -50.612461 0.357910 BFGS: 213 20:46:37 -50.636011 0.350807 BFGS: 214 20:46:37 -50.651929 0.353411 BFGS: 215 20:46:37 -50.659302 0.369651 BFGS: 216 20:46:37 -50.660517 0.375698 BFGS: 217 20:46:37 -50.661311 0.374271 BFGS: 218 20:46:37 -50.663691 0.360372 BFGS: 219 20:46:37 -50.667777 0.325869 BFGS: 220 20:46:37 -50.675182 0.254379 BFGS: 221 20:46:37 -50.684130 0.207796 BFGS: 222 20:46:37 -50.693267 0.216916 BFGS: 223 20:46:37 -50.697083 0.225036 BFGS: 224 20:46:37 -50.697982 0.224836 BFGS: 225 20:46:37 -50.698679 0.220318 BFGS: 226 20:46:37 -50.699753 0.209746 BFGS: 227 20:46:37 -50.701309 0.194924 BFGS: 228 20:46:37 -50.702679 0.184882 BFGS: 229 20:46:37 -50.703550 0.177173 BFGS: 230 20:46:37 -50.704265 0.168582 BFGS: 231 20:46:37 -50.705535 0.154206 BFGS: 232 20:46:37 -50.708105 0.128952 BFGS: 233 20:46:37 -50.712180 0.124898 BFGS: 234 20:46:37 -50.715927 0.124584 BFGS: 235 20:46:37 -50.717504 0.114006 BFGS: 236 20:46:37 -50.717812 0.109243 BFGS: 237 20:46:37 -50.717927 0.107237 BFGS: 238 20:46:37 -50.718262 0.103784 BFGS: 239 20:46:37 -50.719029 0.100271 BFGS: 240 20:46:37 -50.720920 0.106685 BFGS: 241 20:46:37 -50.724767 0.110022 BFGS: 242 20:46:37 -50.730546 0.097609 BFGS: 243 20:46:37 -50.735204 0.062089 BFGS: 244 20:46:37 -50.736714 0.017097 BFGS: 245 20:46:37 -50.736865 0.001843 BFGS: 246 20:46:37 -50.736868 0.000283 BFGS: 247 20:46:37 -50.736868 0.000037 BFGS: 248 20:46:37 -50.736868 0.000006 BFGS: 249 20:46:37 -50.736868 0.000001 BFGS: 250 20:46:37 -50.736868 0.000000 BFGS: 251 20:46:37 -50.736868 0.000000 BFGS: 252 20:46:37 -50.736868 0.000000 Minimization converged after 252 steps. Maximum force component: 1.593626185224587e-09 eV/Angstrom Maximum stress component: 2.75476567086128e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.63931161e-01 0.00000000e+00 3.86476734e-01] [8.36068839e-01 1.01627036e-33 6.13523266e-01] [6.63931161e-01 5.00000000e-01 3.86476734e-01] [3.36068839e-01 5.00000000e-01 6.13523266e-01] [3.00472749e-01 0.00000000e+00 6.77369405e-01] [6.99527251e-01 0.00000000e+00 3.22630595e-01] [8.00472749e-01 5.00000000e-01 6.77369405e-01] [1.99527251e-01 5.00000000e-01 3.22630595e-01] [3.30786409e-01 7.96412190e-01 3.55099246e-01] [6.69213591e-01 7.96412190e-01 6.44900754e-01] [8.30786409e-01 2.96412190e-01 3.55099246e-01] [1.69213591e-01 2.96412190e-01 6.44900754e-01] [6.69213591e-01 2.03587810e-01 6.44900754e-01] [3.30786409e-01 2.03587810e-01 3.55099246e-01] [1.69213591e-01 7.03587810e-01 6.44900754e-01] [8.30786409e-01 7.03587810e-01 3.55099246e-01]] cellpar = Cell([[13.02568213075075, -1.0364372016210552e-17, -0.8667238423181645], [9.248545474143917e-18, 6.06430736708692, 1.252014512676452e-16], [-0.1002400484126757, 6.568850872160885e-17, 6.630741196930415]]) forces = [[-1.13397416e-09 3.65525781e-27 3.53402823e-10] [ 1.13397416e-09 -3.65525781e-27 -3.53402823e-10] [-1.13397416e-09 3.65525781e-27 3.53402823e-10] [ 1.13397416e-09 -3.65525781e-27 -3.53402823e-10] [-2.50357530e-11 -4.73593852e-27 -4.78501036e-10] [ 2.50357530e-11 4.73591983e-27 4.78501036e-10] [-2.50357530e-11 -4.73593852e-27 -4.78501036e-10] [ 2.50357530e-11 4.73590465e-27 4.78501036e-10] [-7.18714161e-10 -1.59362619e-09 1.36884856e-09] [ 7.18714161e-10 -1.59362619e-09 -1.36884856e-09] [-7.18714161e-10 -1.59362619e-09 1.36884856e-09] [ 7.18714161e-10 -1.59362619e-09 -1.36884856e-09] [ 7.18714161e-10 1.59362619e-09 -1.36884856e-09] [-7.18714161e-10 1.59362619e-09 1.36884856e-09] [ 7.18714161e-10 1.59362619e-09 -1.36884856e-09] [-7.18714161e-10 1.59362619e-09 1.36884856e-09]] stress = [ 2.22530182e-12 1.52365967e-11 2.75476567e-11 2.88255702e-29 -1.69891391e-11 -1.29447841e-31] energy per atom = -3.17105426642109 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0