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 16:14:28 -28.327234 6.7638 BFGS: 1 16:14:28 -32.308058 5.2008 BFGS: 2 16:14:28 -34.090264 3.2569 BFGS: 3 16:14:28 -34.947095 2.2750 BFGS: 4 16:14:28 -35.605305 1.3759 BFGS: 5 16:14:28 -36.096575 1.0008 BFGS: 6 16:14:28 -36.338845 0.4858 BFGS: 7 16:14:28 -36.391157 0.5144 BFGS: 8 16:14:28 -36.316494 7.3174 BFGS: 9 16:14:28 -36.535612 0.7550 BFGS: 10 16:14:28 -36.616967 0.7973 BFGS: 11 16:14:28 -36.788562 1.6852 BFGS: 12 16:14:28 -37.735179 1.8900 BFGS: 13 16:14:28 -37.596186 4.2346 BFGS: 14 16:14:28 -37.762996 1.0957 BFGS: 15 16:14:29 -37.904687 0.9387 BFGS: 16 16:14:29 -37.997451 0.6305 BFGS: 17 16:14:29 -38.017908 3.2307 BFGS: 18 16:14:29 -38.074603 1.1369 BFGS: 19 16:14:29 -38.119002 0.4123 BFGS: 20 16:14:29 -38.167091 0.7624 BFGS: 21 16:14:29 -38.350520 3.4492 BFGS: 22 16:14:29 -39.861612 10.1634 BFGS: 23 16:14:29 -40.095234 4.0692 BFGS: 24 16:14:29 -40.141516 2.4857 BFGS: 25 16:14:29 -40.244503 0.6321 BFGS: 26 16:14:29 -40.276247 0.5048 BFGS: 27 16:14:29 -40.290431 0.4854 BFGS: 28 16:14:29 -40.320233 0.5541 BFGS: 29 16:14:29 -40.347592 0.6035 BFGS: 30 16:14:29 -40.374271 0.6420 BFGS: 31 16:14:29 -40.401265 0.6732 BFGS: 32 16:14:29 -40.428969 0.6995 BFGS: 33 16:14:29 -40.457481 0.7222 BFGS: 34 16:14:29 -40.486772 0.7426 BFGS: 35 16:14:29 -40.516756 0.7613 BFGS: 36 16:14:29 -40.547323 0.7790 BFGS: 37 16:14:29 -40.578340 0.7959 BFGS: 38 16:14:29 -40.609658 0.8126 BFGS: 39 16:14:29 -40.641111 0.8290 BFGS: 40 16:14:29 -40.672573 0.8454 BFGS: 41 16:14:29 -40.703991 0.8671 BFGS: 42 16:14:29 -40.728425 1.7485 BFGS: 43 16:14:29 -40.766439 0.9932 BFGS: 44 16:14:29 -40.797787 0.9809 BFGS: 45 16:14:29 -40.827976 1.0238 BFGS: 46 16:14:29 -40.857455 1.0889 BFGS: 47 16:14:29 -40.886392 1.1475 BFGS: 48 16:14:29 -40.914824 1.1944 BFGS: 49 16:14:29 -40.942795 1.2412 BFGS: 50 16:14:29 -40.970376 1.2882 BFGS: 51 16:14:29 -40.997603 1.3354 BFGS: 52 16:14:29 -41.024503 1.3831 BFGS: 53 16:14:29 -41.051097 1.4311 BFGS: 54 16:14:29 -41.077405 1.4795 BFGS: 55 16:14:29 -41.103444 1.5284 BFGS: 56 16:14:29 -41.129234 1.5776 BFGS: 57 16:14:29 -41.154796 1.6273 BFGS: 58 16:14:29 -41.180152 1.6773 BFGS: 59 16:14:29 -41.205328 1.7277 BFGS: 60 16:14:29 -41.230352 1.7786 BFGS: 61 16:14:29 -41.255254 1.8298 BFGS: 62 16:14:29 -41.280066 1.8816 BFGS: 63 16:14:29 -41.304820 1.9338 BFGS: 64 16:14:29 -41.329545 1.9865 BFGS: 65 16:14:29 -41.354264 2.0398 BFGS: 66 16:14:29 -41.378992 2.0937 BFGS: 67 16:14:29 -41.403732 2.1482 BFGS: 68 16:14:29 -41.428482 2.2034 BFGS: 69 16:14:29 -41.453234 2.2592 BFGS: 70 16:14:29 -41.477977 2.3157 BFGS: 71 16:14:29 -41.502698 2.3729 BFGS: 72 16:14:29 -41.527385 2.4309 BFGS: 73 16:14:29 -41.552025 2.4896 BFGS: 74 16:14:29 -41.576608 2.5488 BFGS: 75 16:14:29 -41.601128 2.6086 BFGS: 76 16:14:29 -41.625580 2.6688 BFGS: 77 16:14:29 -41.643142 2.2935 BFGS: 78 16:14:29 -41.670690 2.3422 BFGS: 79 16:14:29 -41.695192 2.3871 BFGS: 80 16:14:29 -41.718959 2.4511 BFGS: 81 16:14:29 -41.741200 2.5136 BFGS: 82 16:14:29 -41.762741 2.5888 BFGS: 83 16:14:29 -41.783475 2.6677 BFGS: 84 16:14:29 -41.803668 2.7548 BFGS: 85 16:14:29 -41.823390 2.8479 BFGS: 86 16:14:29 -41.842766 2.9477 BFGS: 87 16:14:29 -41.861895 3.0537 BFGS: 88 16:14:29 -41.880887 3.1659 BFGS: 89 16:14:29 -41.899867 3.2841 BFGS: 90 16:14:29 -41.918974 3.4078 BFGS: 91 16:14:29 -41.938377 3.5366 BFGS: 92 16:14:29 -41.958316 3.6667 BFGS: 93 16:14:29 -41.978866 3.7960 BFGS: 94 16:14:29 -41.999655 3.9285 BFGS: 95 16:14:29 -42.020846 3.9963 BFGS: 96 16:14:29 -42.043138 4.0400 BFGS: 97 16:14:29 -42.066642 4.0806 BFGS: 98 16:14:29 -42.091321 4.1182 BFGS: 99 16:14:29 -42.117196 4.1529 BFGS: 100 16:14:29 -42.144383 4.1842 BFGS: 101 16:14:29 -42.173131 4.2113 BFGS: 102 16:14:29 -42.203899 4.2330 BFGS: 103 16:14:29 -42.237481 4.2474 BFGS: 104 16:14:29 -42.274258 4.2517 BFGS: 105 16:14:29 -42.313833 4.2432 BFGS: 106 16:14:29 -42.357720 4.2206 BFGS: 107 16:14:29 -42.407603 4.1831 BFGS: 108 16:14:29 -42.464919 4.1317 BFGS: 109 16:14:29 -42.530310 4.0687 BFGS: 110 16:14:29 -42.603268 3.9983 BFGS: 111 16:14:29 -42.681159 3.9254 BFGS: 112 16:14:29 -42.760293 3.8540 BFGS: 113 16:14:29 -42.842642 3.7854 BFGS: 114 16:14:29 -42.932150 3.7195 BFGS: 115 16:14:29 -43.644744 3.7304 BFGS: 116 16:14:29 -43.638147 3.3571 BFGS: 117 16:14:29 -43.728088 3.3313 BFGS: 118 16:14:29 -43.877331 3.3256 BFGS: 119 16:14:29 -44.033014 3.3350 BFGS: 120 16:14:29 -44.548749 3.3458 BFGS: 121 16:14:29 -44.578821 3.3711 BFGS: 122 16:14:29 -44.606673 3.2568 BFGS: 123 16:14:29 -44.658302 2.8490 BFGS: 124 16:14:29 -44.769633 2.7876 BFGS: 125 16:14:29 -44.877969 2.7905 BFGS: 126 16:14:29 -44.963433 2.6974 BFGS: 127 16:14:29 -45.048263 2.6898 BFGS: 128 16:14:29 -45.121101 2.6217 BFGS: 129 16:14:29 -45.189131 2.5996 BFGS: 130 16:14:29 -45.248873 2.5390 BFGS: 131 16:14:29 -45.303549 2.5196 BFGS: 132 16:14:29 -45.351162 2.4510 BFGS: 133 16:14:29 -45.394522 2.4483 BFGS: 134 16:14:29 -45.431597 2.3571 BFGS: 135 16:14:29 -45.465454 2.3752 BFGS: 136 16:14:29 -45.494473 2.2755 BFGS: 137 16:14:29 -45.491037 3.6940 BFGS: 138 16:14:29 -45.560552 2.1564 BFGS: 139 16:14:29 -45.608608 2.1032 BFGS: 140 16:14:29 -45.657781 2.0364 BFGS: 141 16:14:29 -45.711254 1.9540 BFGS: 142 16:14:29 -45.771192 2.1704 BFGS: 143 16:14:29 -45.811962 2.3050 BFGS: 144 16:14:29 -45.857396 1.9774 BFGS: 145 16:14:29 -45.765976 9.4670 BFGS: 146 16:14:29 -45.936178 2.1728 BFGS: 147 16:14:29 -45.984774 2.0835 BFGS: 148 16:14:29 -46.029673 2.1396 BFGS: 149 16:14:29 -46.073675 2.1313 BFGS: 150 16:14:29 -46.115994 2.1460 BFGS: 151 16:14:29 -46.157299 2.1485 BFGS: 152 16:14:29 -46.197693 2.1516 BFGS: 153 16:14:29 -46.237499 2.1502 BFGS: 154 16:14:29 -46.272956 2.1462 BFGS: 155 16:14:29 -46.304721 2.1439 BFGS: 156 16:14:29 -46.336573 2.1422 BFGS: 157 16:14:29 -46.368936 2.1334 BFGS: 158 16:14:29 -46.402194 2.1201 BFGS: 159 16:14:29 -46.436820 2.1007 BFGS: 160 16:14:29 -46.473303 2.0750 BFGS: 161 16:14:29 -46.512167 2.0423 BFGS: 162 16:14:29 -46.553961 2.0022 BFGS: 163 16:14:29 -46.599264 1.9541 BFGS: 164 16:14:29 -46.648682 1.8975 BFGS: 165 16:14:29 -46.702910 1.8402 BFGS: 166 16:14:29 -46.763628 1.7689 BFGS: 167 16:14:29 -46.829348 1.6853 BFGS: 168 16:14:29 -46.899367 1.5908 BFGS: 169 16:14:29 -46.973762 1.4858 BFGS: 170 16:14:29 -47.052539 1.3708 BFGS: 171 16:14:29 -47.136307 1.2437 BFGS: 172 16:14:29 -47.236281 1.1859 BFGS: 173 16:14:29 -47.476691 2.8474 BFGS: 174 16:14:29 -47.945003 5.9851 BFGS: 175 16:14:29 -48.584692 3.8167 BFGS: 176 16:14:29 -48.628515 1.7859 BFGS: 177 16:14:29 -48.659349 0.6193 BFGS: 178 16:14:29 -48.683654 0.5557 BFGS: 179 16:14:29 -48.703664 0.5012 BFGS: 180 16:14:29 -48.719606 0.4585 BFGS: 181 16:14:29 -48.732213 0.4301 BFGS: 182 16:14:29 -48.744034 0.4173 BFGS: 183 16:14:29 -48.759299 0.4133 BFGS: 184 16:14:29 -48.779747 0.4121 BFGS: 185 16:14:29 -48.801355 0.4465 BFGS: 186 16:14:29 -48.833234 0.5603 BFGS: 187 16:14:29 -48.882428 0.6510 BFGS: 188 16:14:29 -48.949711 0.7224 BFGS: 189 16:14:29 -49.033145 0.7777 BFGS: 190 16:14:29 -49.129115 0.8184 BFGS: 191 16:14:29 -49.233464 0.8456 BFGS: 192 16:14:29 -49.342315 0.8609 BFGS: 193 16:14:29 -49.452398 0.8657 BFGS: 194 16:14:29 -49.560982 0.8614 BFGS: 195 16:14:29 -49.665129 0.8486 BFGS: 196 16:14:29 -49.765630 0.8304 BFGS: 197 16:14:29 -49.862389 0.8079 BFGS: 198 16:14:29 -49.954787 0.7812 BFGS: 199 16:14:29 -50.042279 0.7505 BFGS: 200 16:14:29 -50.124399 0.7160 BFGS: 201 16:14:29 -50.200757 0.6780 BFGS: 202 16:14:29 -50.271015 0.6367 BFGS: 203 16:14:29 -50.334832 0.6047 BFGS: 204 16:14:29 -50.391676 0.6059 BFGS: 205 16:14:29 -50.441271 0.6038 BFGS: 206 16:14:29 -50.483064 0.5976 BFGS: 207 16:14:29 -50.516110 0.5865 BFGS: 208 16:14:29 -50.539531 0.5682 BFGS: 209 16:14:29 -50.553418 0.5366 BFGS: 210 16:14:29 -50.561533 0.5038 BFGS: 211 16:14:29 -50.587465 0.3840 BFGS: 212 16:14:29 -50.612461 0.3579 BFGS: 213 16:14:29 -50.636011 0.3508 BFGS: 214 16:14:29 -50.651929 0.3534 BFGS: 215 16:14:29 -50.659302 0.3697 BFGS: 216 16:14:29 -50.660517 0.3757 BFGS: 217 16:14:29 -50.661311 0.3743 BFGS: 218 16:14:29 -50.663691 0.3604 BFGS: 219 16:14:29 -50.667777 0.3259 BFGS: 220 16:14:29 -50.675182 0.2544 BFGS: 221 16:14:29 -50.684130 0.2078 BFGS: 222 16:14:29 -50.693267 0.2169 BFGS: 223 16:14:29 -50.697083 0.2250 BFGS: 224 16:14:29 -50.697982 0.2248 BFGS: 225 16:14:29 -50.698679 0.2203 BFGS: 226 16:14:29 -50.699753 0.2097 BFGS: 227 16:14:29 -50.701309 0.1949 BFGS: 228 16:14:29 -50.702679 0.1849 BFGS: 229 16:14:29 -50.703550 0.1772 BFGS: 230 16:14:29 -50.704265 0.1686 BFGS: 231 16:14:29 -50.705535 0.1542 BFGS: 232 16:14:29 -50.708105 0.1290 BFGS: 233 16:14:29 -50.712180 0.1249 BFGS: 234 16:14:29 -50.715927 0.1246 BFGS: 235 16:14:29 -50.717504 0.1140 BFGS: 236 16:14:29 -50.717812 0.1092 BFGS: 237 16:14:29 -50.717927 0.1072 BFGS: 238 16:14:29 -50.718262 0.1038 BFGS: 239 16:14:29 -50.719029 0.1003 BFGS: 240 16:14:29 -50.720920 0.1067 BFGS: 241 16:14:29 -50.724767 0.1100 BFGS: 242 16:14:29 -50.730546 0.0976 BFGS: 243 16:14:29 -50.735204 0.0621 BFGS: 244 16:14:29 -50.736714 0.0171 BFGS: 245 16:14:29 -50.736865 0.0018 BFGS: 246 16:14:29 -50.736868 0.0003 BFGS: 247 16:14:29 -50.736868 0.0000 BFGS: 248 16:14:29 -50.736868 0.0000 BFGS: 249 16:14:29 -50.736868 0.0000 BFGS: 250 16:14:30 -50.736868 0.0000 BFGS: 251 16:14:30 -50.736868 0.0000 BFGS: 252 16:14:30 -50.736868 0.0000 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