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 16:02:51 -145.985850 2.538185 BFGS: 1 16:02:51 -148.138988 1.908239 BFGS: 2 16:02:51 -150.199585 1.248142 BFGS: 3 16:02:51 -151.229801 0.694204 BFGS: 4 16:02:51 -151.444222 0.388305 BFGS: 5 16:02:51 -151.484672 0.364816 BFGS: 6 16:02:51 -151.599824 0.325435 BFGS: 7 16:02:51 -151.613005 0.321184 BFGS: 8 16:02:51 -151.632769 0.309992 BFGS: 9 16:02:51 -151.651182 0.294674 BFGS: 10 16:02:51 -151.674784 0.268017 BFGS: 11 16:02:51 -151.695288 0.242285 BFGS: 12 16:02:51 -151.715424 0.219432 BFGS: 13 16:02:51 -151.734502 0.201643 BFGS: 14 16:02:51 -151.752416 0.184849 BFGS: 15 16:02:51 -151.768861 0.167795 BFGS: 16 16:02:51 -151.781406 0.154058 BFGS: 17 16:02:51 -151.790253 0.143498 BFGS: 18 16:02:51 -151.800989 0.145249 BFGS: 19 16:02:51 -151.812122 0.151619 BFGS: 20 16:02:51 -151.822150 0.154583 BFGS: 21 16:02:51 -151.834470 0.162079 BFGS: 22 16:02:51 -151.846716 0.164886 BFGS: 23 16:02:51 -151.858549 0.163994 BFGS: 24 16:02:51 -151.869575 0.161489 BFGS: 25 16:02:51 -151.879478 0.158721 BFGS: 26 16:02:51 -151.888153 0.156159 BFGS: 27 16:02:51 -151.895594 0.161714 BFGS: 28 16:02:52 -151.905257 0.155853 BFGS: 29 16:02:52 -151.916073 0.144527 BFGS: 30 16:02:52 -151.922048 0.150926 BFGS: 31 16:02:52 -151.928203 0.150089 BFGS: 32 16:02:52 -151.936374 0.143818 BFGS: 33 16:02:52 -151.942406 0.134441 BFGS: 34 16:02:52 -151.947373 0.123172 BFGS: 35 16:02:52 -151.952556 0.110389 BFGS: 36 16:02:52 -151.958910 0.105659 BFGS: 37 16:02:52 -151.964889 0.124620 BFGS: 38 16:02:52 -151.971026 0.148845 BFGS: 39 16:02:52 -151.977345 0.109830 BFGS: 40 16:02:52 -151.984300 0.105662 BFGS: 41 16:02:52 -151.990434 0.102300 BFGS: 42 16:02:52 -151.996246 0.123871 BFGS: 43 16:02:52 -152.001512 0.147485 BFGS: 44 16:02:52 -152.005773 0.133416 BFGS: 45 16:02:52 -152.008162 0.090320 BFGS: 46 16:02:52 -152.009531 0.091228 BFGS: 47 16:02:52 -152.011288 0.091549 BFGS: 48 16:02:52 -152.013270 0.089979 BFGS: 49 16:02:52 -152.016678 0.103194 BFGS: 50 16:02:52 -152.021143 0.091278 BFGS: 51 16:02:52 -152.024496 0.094740 BFGS: 52 16:02:52 -152.027717 0.087445 BFGS: 53 16:02:52 -152.030832 0.069567 BFGS: 54 16:02:52 -152.033528 0.057653 BFGS: 55 16:02:52 -152.034932 0.056659 BFGS: 56 16:02:52 -152.035524 0.057882 BFGS: 57 16:02:52 -152.036049 0.056534 BFGS: 58 16:02:52 -152.036492 0.054904 BFGS: 59 16:02:52 -152.037597 0.082541 BFGS: 60 16:02:52 -152.039816 0.123871 BFGS: 61 16:02:52 -152.043349 0.146148 BFGS: 62 16:02:52 -152.046446 0.138277 BFGS: 63 16:02:52 -152.049298 0.115341 BFGS: 64 16:02:52 -152.051914 0.080515 BFGS: 65 16:02:52 -152.054429 0.066499 BFGS: 66 16:02:52 -152.055614 0.063672 BFGS: 67 16:02:52 -152.056485 0.060335 BFGS: 68 16:02:52 -152.057548 0.057281 BFGS: 69 16:02:52 -152.058332 0.057686 BFGS: 70 16:02:53 -152.058769 0.055932 BFGS: 71 16:02:53 -152.059088 0.054245 BFGS: 72 16:02:53 -152.059604 0.052093 BFGS: 73 16:02:53 -152.060645 0.062004 BFGS: 74 16:02:53 -152.062489 0.079178 BFGS: 75 16:02:53 -152.064302 0.072336 BFGS: 76 16:02:53 -152.066067 0.060380 BFGS: 77 16:02:53 -152.067550 0.043086 BFGS: 78 16:02:53 -152.068457 0.030573 BFGS: 79 16:02:53 -152.068722 0.021807 BFGS: 80 16:02:53 -152.068949 0.013352 BFGS: 81 16:02:53 -152.068987 0.004681 BFGS: 82 16:02:53 -152.068993 0.000580 BFGS: 83 16:02:53 -152.068993 0.000070 BFGS: 84 16:02:53 -152.068993 0.000016 BFGS: 85 16:02:53 -152.068993 0.000002 BFGS: 86 16:02:53 -152.068993 0.000000 BFGS: 87 16:02:53 -152.068993 0.000000 BFGS: 88 16:02:53 -152.068993 0.000000 BFGS: 89 16:02:53 -152.068993 0.000000 Minimization converged after 89 steps. Maximum force component: 5.200295725921297e-09 eV/Angstrom Maximum stress component: 1.2750260533735424e-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 = [[5.00765449e-33 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+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([[5.220745047210715, -5.021234559384667e-18, -0.19732164300932775], [-1.0021509553628472e-17, 10.588000544188311, -1.0695634513360325e-17], [-5.357365057263509, -6.517364145083083e-18, 11.140133188019382]]) forces = [[ 5.28276981e-31 -2.08811492e-30 -1.09850194e-30] [-3.95278855e-48 4.17622985e-30 -4.21868396e-48] [ 2.64138491e-31 -5.22028731e-31 -5.49250972e-31] [ 1.05655396e-30 5.22028731e-31 -2.19700389e-30] [ 3.68759518e-27 -3.89822138e-09 3.93792719e-27] [ 3.68759518e-27 -3.89822138e-09 3.93792719e-27] [-3.68759518e-27 3.89822138e-09 -3.93792719e-27] [-3.68759518e-27 3.89822138e-09 -3.93792719e-27] [-8.75276330e-10 -7.00598876e-10 2.22072583e-09] [ 8.75276330e-10 -7.00598876e-10 -2.22072583e-09] [-8.75276330e-10 -7.00598876e-10 2.22072583e-09] [ 8.75276330e-10 -7.00598876e-10 -2.22072583e-09] [ 8.75276330e-10 7.00598876e-10 -2.22072583e-09] [-8.75276330e-10 7.00598876e-10 2.22072583e-09] [ 8.75276330e-10 7.00598876e-10 -2.22072583e-09] [-8.75276330e-10 7.00598876e-10 2.22072583e-09] [-5.20029573e-09 2.73116089e-10 1.98825352e-09] [ 5.20029573e-09 2.73116089e-10 -1.98825352e-09] [-5.20029573e-09 2.73116089e-10 1.98825352e-09] [ 5.20029573e-09 2.73116089e-10 -1.98825352e-09] [ 5.20029573e-09 -2.73116089e-10 -1.98825352e-09] [-5.20029573e-09 -2.73116089e-10 1.98825352e-09] [ 5.20029573e-09 -2.73116089e-10 -1.98825352e-09] [-5.20029573e-09 -2.73116089e-10 1.98825352e-09] [-1.43666218e-09 2.25422862e-09 1.22137259e-09] [ 1.43666218e-09 2.25422862e-09 -1.22137259e-09] [-1.43666218e-09 2.25422862e-09 1.22137259e-09] [ 1.43666218e-09 2.25422862e-09 -1.22137259e-09] [ 1.43666218e-09 -2.25422862e-09 -1.22137259e-09] [-1.43666218e-09 -2.25422862e-09 1.22137259e-09] [ 1.43666218e-09 -2.25422862e-09 -1.22137259e-09] [-1.43666218e-09 -2.25422862e-09 1.22137259e-09] [ 3.96178093e-09 -1.51957744e-09 -1.39216066e-09] [-3.96178093e-09 -1.51957744e-09 1.39216066e-09] [ 3.96178093e-09 -1.51957744e-09 -1.39216066e-09] [-3.96178093e-09 -1.51957744e-09 1.39216066e-09] [-3.96178093e-09 1.51957744e-09 1.39216066e-09] [ 3.96178093e-09 1.51957744e-09 -1.39216066e-09] [-3.96178093e-09 1.51957744e-09 1.39216066e-09] [ 3.96178093e-09 1.51957744e-09 -1.39216066e-09]] stress = [ 1.27502605e-10 6.49007647e-11 2.67739140e-11 -1.10418261e-28 -4.53918814e-11 -2.94545102e-29] energy per atom = -3.801724822145091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0