element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mC40_15_ae_4f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['5.0893', '2.0617374', '2.3875386', '113.3069', '0.82677801', '0.25982292', '0.015739599', '0.70930988', '0.2334789', '0.82283753', '0.78419567', '0.24226564', '0.15839739', '0.9511151', '0.28844726', '0.85189168', '0.9761001'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82677801 0.25 ] [0.25982292 0.0157396 0.70930988] [0.7334789 0.32283753 0.78419567] [0.24226564 0.15839739 0.9511151 ] [0.78844726 0.35189168 0.9761001 ]] spacegroup = 15 cell = [[5.0893, 0, 0], [0, 10.4928, 0], [-4.8075777795692, 0, 11.159371250361]] ========================================= Step Time Energy fmax BFGS: 0 09:22:37 -145.985850 2.5382 BFGS: 1 09:22:37 -148.138988 1.9082 BFGS: 2 09:22:37 -150.199585 1.2481 BFGS: 3 09:22:37 -151.229801 0.6942 BFGS: 4 09:22:37 -151.444222 0.3883 BFGS: 5 09:22:37 -151.484672 0.3648 BFGS: 6 09:22:37 -151.599824 0.3254 BFGS: 7 09:22:37 -151.613005 0.3212 BFGS: 8 09:22:37 -151.632769 0.3100 BFGS: 9 09:22:37 -151.651182 0.2947 BFGS: 10 09:22:37 -151.674784 0.2680 BFGS: 11 09:22:37 -151.695288 0.2423 BFGS: 12 09:22:37 -151.715424 0.2194 BFGS: 13 09:22:37 -151.734502 0.2016 BFGS: 14 09:22:37 -151.752416 0.1848 BFGS: 15 09:22:37 -151.768861 0.1678 BFGS: 16 09:22:37 -151.781406 0.1541 BFGS: 17 09:22:37 -151.790253 0.1435 BFGS: 18 09:22:37 -151.800989 0.1452 BFGS: 19 09:22:37 -151.812122 0.1516 BFGS: 20 09:22:37 -151.822150 0.1546 BFGS: 21 09:22:37 -151.834470 0.1621 BFGS: 22 09:22:37 -151.846716 0.1649 BFGS: 23 09:22:37 -151.858549 0.1640 BFGS: 24 09:22:37 -151.869575 0.1615 BFGS: 25 09:22:37 -151.879478 0.1587 BFGS: 26 09:22:37 -151.888153 0.1562 BFGS: 27 09:22:38 -151.895594 0.1617 BFGS: 28 09:22:38 -151.905257 0.1559 BFGS: 29 09:22:38 -151.916073 0.1445 BFGS: 30 09:22:38 -151.922048 0.1509 BFGS: 31 09:22:38 -151.928203 0.1501 BFGS: 32 09:22:38 -151.936374 0.1438 BFGS: 33 09:22:38 -151.942406 0.1344 BFGS: 34 09:22:38 -151.947373 0.1232 BFGS: 35 09:22:38 -151.952556 0.1104 BFGS: 36 09:22:38 -151.958910 0.1057 BFGS: 37 09:22:38 -151.964889 0.1246 BFGS: 38 09:22:38 -151.971026 0.1488 BFGS: 39 09:22:38 -151.977345 0.1098 BFGS: 40 09:22:38 -151.984300 0.1057 BFGS: 41 09:22:38 -151.990434 0.1023 BFGS: 42 09:22:38 -151.996246 0.1239 BFGS: 43 09:22:38 -152.001512 0.1475 BFGS: 44 09:22:38 -152.005773 0.1334 BFGS: 45 09:22:38 -152.008162 0.0903 BFGS: 46 09:22:38 -152.009531 0.0912 BFGS: 47 09:22:38 -152.011288 0.0915 BFGS: 48 09:22:38 -152.013270 0.0900 BFGS: 49 09:22:38 -152.016678 0.1032 BFGS: 50 09:22:38 -152.021143 0.0913 BFGS: 51 09:22:38 -152.024496 0.0947 BFGS: 52 09:22:38 -152.027717 0.0874 BFGS: 53 09:22:38 -152.030832 0.0696 BFGS: 54 09:22:38 -152.033528 0.0577 BFGS: 55 09:22:38 -152.034932 0.0567 BFGS: 56 09:22:38 -152.035524 0.0579 BFGS: 57 09:22:38 -152.036049 0.0565 BFGS: 58 09:22:38 -152.036492 0.0549 BFGS: 59 09:22:38 -152.037597 0.0825 BFGS: 60 09:22:38 -152.039816 0.1239 BFGS: 61 09:22:38 -152.043349 0.1461 BFGS: 62 09:22:38 -152.046446 0.1383 BFGS: 63 09:22:38 -152.049298 0.1153 BFGS: 64 09:22:38 -152.051914 0.0805 BFGS: 65 09:22:38 -152.054429 0.0665 BFGS: 66 09:22:38 -152.055614 0.0637 BFGS: 67 09:22:38 -152.056485 0.0603 BFGS: 68 09:22:38 -152.057548 0.0573 BFGS: 69 09:22:38 -152.058332 0.0577 BFGS: 70 09:22:38 -152.058769 0.0559 BFGS: 71 09:22:38 -152.059088 0.0542 BFGS: 72 09:22:38 -152.059604 0.0521 BFGS: 73 09:22:38 -152.060645 0.0620 BFGS: 74 09:22:38 -152.062489 0.0792 BFGS: 75 09:22:38 -152.064302 0.0723 BFGS: 76 09:22:38 -152.066067 0.0604 BFGS: 77 09:22:38 -152.067550 0.0431 BFGS: 78 09:22:38 -152.068457 0.0306 BFGS: 79 09:22:38 -152.068722 0.0218 BFGS: 80 09:22:38 -152.068949 0.0134 BFGS: 81 09:22:38 -152.068987 0.0047 BFGS: 82 09:22:38 -152.068993 0.0006 BFGS: 83 09:22:38 -152.068993 0.0001 BFGS: 84 09:22:38 -152.068993 0.0000 BFGS: 85 09:22:38 -152.068993 0.0000 BFGS: 86 09:22:38 -152.068993 0.0000 BFGS: 87 09:22:38 -152.068993 0.0000 BFGS: 88 09:22:38 -152.068993 0.0000 BFGS: 89 09:22:38 -152.068993 0.0000 Minimization converged after 89 steps. Maximum force component: 5.200303956229795e-09 eV/Angstrom Maximum stress component: 1.2750352825369484e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.54074274e-33 2.37498465e-33 0.00000000e+00] [1.56961988e-50 1.05136707e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.14130615e-01 2.50000000e-01] [5.00000000e-01 3.14130615e-01 2.50000000e-01] [1.00000000e+00 1.85869385e-01 7.50000000e-01] [5.00000000e-01 6.85869385e-01 7.50000000e-01] [2.30802529e-01 3.97205332e-02 6.99220536e-01] [7.69197471e-01 3.97205332e-02 8.00779464e-01] [7.30802529e-01 5.39720533e-01 6.99220536e-01] [2.69197471e-01 5.39720533e-01 8.00779464e-01] [7.69197471e-01 9.60279467e-01 3.00779464e-01] [2.30802529e-01 9.60279467e-01 1.99220536e-01] [2.69197471e-01 4.60279467e-01 3.00779464e-01] [7.30802529e-01 4.60279467e-01 1.99220536e-01] [7.49214180e-01 3.29824507e-01 7.77920020e-01] [2.50785820e-01 3.29824507e-01 7.22079980e-01] [2.49214180e-01 8.29824507e-01 7.77920020e-01] [7.50785820e-01 8.29824507e-01 7.22079980e-01] [2.50785820e-01 6.70175493e-01 2.22079980e-01] [7.49214180e-01 6.70175493e-01 2.77920020e-01] [7.50785820e-01 1.70175493e-01 2.22079980e-01] [2.49214180e-01 1.70175493e-01 2.77920020e-01] [2.21969180e-01 1.47551417e-01 9.48391657e-01] [7.78030820e-01 1.47551417e-01 5.51608343e-01] [7.21969180e-01 6.47551417e-01 9.48391657e-01] [2.78030820e-01 6.47551417e-01 5.51608343e-01] [7.78030820e-01 8.52448583e-01 5.16083431e-02] [2.21969180e-01 8.52448583e-01 4.48391657e-01] [2.78030820e-01 3.52448583e-01 5.16083431e-02] [7.21969180e-01 3.52448583e-01 4.48391657e-01] [7.59637870e-01 3.57965598e-01 9.72413621e-01] [2.40362130e-01 3.57965598e-01 5.27586379e-01] [2.59637870e-01 8.57965598e-01 9.72413621e-01] [7.40362130e-01 8.57965598e-01 5.27586379e-01] [2.40362130e-01 6.42034402e-01 2.75863788e-02] [7.59637870e-01 6.42034402e-01 4.72413621e-01] [7.40362130e-01 1.42034402e-01 2.75863788e-02] [2.59637870e-01 1.42034402e-01 4.72413621e-01]] cellpar = Cell([[5.220745047210726, -3.860661997110511e-18, -0.19732164300910374], [-7.79421903982533e-18, 10.58800054418831, -4.866685410954657e-18], [-5.3573650572639915, -1.346108479759385e-18, 11.140133188019155]]) forces = [[-1.53713867e-48 2.08811492e-30 -9.59784465e-49] [-2.57402604e-31 5.22028731e-31 9.72870812e-33] [ 7.68569336e-49 -1.04405746e-30 4.79892232e-49] [ 9.60711670e-49 -1.30507183e-30 5.99865290e-49] [ 2.86962494e-27 -3.89822126e-09 1.79178462e-27] [ 2.86859533e-27 -3.89822126e-09 1.79182354e-27] [-2.87015321e-27 3.89822126e-09 -1.79068612e-27] [-2.87002115e-27 3.89822126e-09 -1.79096075e-27] [-8.75276039e-10 -7.00588412e-10 2.22071371e-09] [ 8.75276039e-10 -7.00588412e-10 -2.22071371e-09] [-8.75276039e-10 -7.00588412e-10 2.22071371e-09] [ 8.75276039e-10 -7.00588412e-10 -2.22071371e-09] [ 8.75276039e-10 7.00588412e-10 -2.22071371e-09] [-8.75276039e-10 7.00588412e-10 2.22071371e-09] [ 8.75276039e-10 7.00588412e-10 -2.22071371e-09] [-8.75276039e-10 7.00588412e-10 2.22071371e-09] [-5.20030396e-09 2.73102995e-10 1.98827343e-09] [ 5.20030396e-09 2.73102995e-10 -1.98827343e-09] [-5.20030396e-09 2.73102995e-10 1.98827343e-09] [ 5.20030396e-09 2.73102995e-10 -1.98827343e-09] [ 5.20030396e-09 -2.73102995e-10 -1.98827343e-09] [-5.20030396e-09 -2.73102995e-10 1.98827343e-09] [ 5.20030396e-09 -2.73102995e-10 -1.98827343e-09] [-5.20030396e-09 -2.73102995e-10 1.98827343e-09] [-1.43668758e-09 2.25424260e-09 1.22138018e-09] [ 1.43668758e-09 2.25424260e-09 -1.22138018e-09] [-1.43668758e-09 2.25424260e-09 1.22138018e-09] [ 1.43668758e-09 2.25424260e-09 -1.22138018e-09] [ 1.43668758e-09 -2.25424260e-09 -1.22138018e-09] [-1.43668758e-09 -2.25424260e-09 1.22138018e-09] [ 1.43668758e-09 -2.25424260e-09 -1.22138018e-09] [-1.43668758e-09 -2.25424260e-09 1.22138018e-09] [ 3.96176991e-09 -1.51958507e-09 -1.39215563e-09] [-3.96176991e-09 -1.51958507e-09 1.39215563e-09] [ 3.96176991e-09 -1.51958507e-09 -1.39215563e-09] [-3.96176991e-09 -1.51958507e-09 1.39215563e-09] [-3.96176991e-09 1.51958507e-09 1.39215563e-09] [ 3.96176991e-09 1.51958507e-09 -1.39215563e-09] [-3.96176991e-09 1.51958507e-09 1.39215563e-09] [ 3.96176991e-09 1.51958507e-09 -1.39215563e-09]] stress = [ 1.27503528e-10 6.49007992e-11 2.67743407e-11 -8.58780112e-29 -4.53920070e-11 -2.29075497e-29] energy per atom = -3.8017248221450948 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0