element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mP30_14_ae_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.645', '1.7990713', '0.92327011', '143.2042', '0.13988098', '0.83071461', '0.75921487', '0.20011901', '0.053247469', '0.44972114', '0.34931003', '0.89277599', '0.2032624', '0.26449398', '0.11401909', '0.066897432', '0.36996682', '0.55512994', '0.29832254', '0.92445868', '0.72575535', '0.78924156', '0.49474961', '0.71815058', '0.02681216'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.86011902 0.83071461 0.38066611] [0.79988099 0.05324747 0.75039787] [0.65068997 0.89277599 0.14604763] [0.73550602 0.11401909 0.19759655] [0.63003318 0.55512994 0.07164428] [0.07554132 0.72575535 0.13521712] [0.50525039 0.71815058 0.46793745]] spacegroup = 14 cell = [[4.6739, 0, 0], [0, 13.7539, 0], [1.4142437583963, 0, 6.9152675401489]] ========================================= Step Time Energy fmax BFGS: 0 17:47:47 -108.485043 2.754613 BFGS: 1 17:47:48 -110.124389 2.000613 BFGS: 2 17:47:48 -111.618247 1.233891 BFGS: 3 17:47:48 -112.496974 0.894311 BFGS: 4 17:47:48 -112.823707 0.747830 BFGS: 5 17:47:48 -112.904990 0.544384 BFGS: 6 17:47:48 -113.084958 0.536321 BFGS: 7 17:47:48 -113.130870 0.400641 BFGS: 8 17:47:48 -113.210314 0.316267 BFGS: 9 17:47:48 -113.234449 0.284075 BFGS: 10 17:47:49 -113.265890 0.268258 BFGS: 11 17:47:49 -113.282731 0.190124 BFGS: 12 17:47:49 -113.298217 0.210003 BFGS: 13 17:47:49 -113.313113 0.199408 BFGS: 14 17:47:50 -113.330592 0.234973 BFGS: 15 17:47:50 -113.348161 0.238341 BFGS: 16 17:47:50 -113.362536 0.237247 BFGS: 17 17:47:50 -113.374347 0.162023 BFGS: 18 17:47:50 -113.380286 0.103648 BFGS: 19 17:47:50 -113.384957 0.099491 BFGS: 20 17:47:50 -113.388600 0.090554 BFGS: 21 17:47:50 -113.391286 0.073481 BFGS: 22 17:47:51 -113.392732 0.079625 BFGS: 23 17:47:51 -113.394580 0.067423 BFGS: 24 17:47:51 -113.396070 0.085731 BFGS: 25 17:47:51 -113.398346 0.103956 BFGS: 26 17:47:52 -113.400524 0.078747 BFGS: 27 17:47:52 -113.402427 0.060154 BFGS: 28 17:47:52 -113.403838 0.050907 BFGS: 29 17:47:52 -113.404839 0.047628 BFGS: 30 17:47:52 -113.405526 0.040129 BFGS: 31 17:47:53 -113.406003 0.032829 BFGS: 32 17:47:53 -113.406463 0.039801 BFGS: 33 17:47:53 -113.406894 0.048896 BFGS: 34 17:47:53 -113.407207 0.034521 BFGS: 35 17:47:53 -113.407404 0.024820 BFGS: 36 17:47:53 -113.407580 0.026368 BFGS: 37 17:47:54 -113.407797 0.028329 BFGS: 38 17:47:54 -113.408041 0.031604 BFGS: 39 17:47:54 -113.408266 0.029273 BFGS: 40 17:47:54 -113.408469 0.028178 BFGS: 41 17:47:54 -113.408676 0.025906 BFGS: 42 17:47:54 -113.408902 0.022669 BFGS: 43 17:47:54 -113.409138 0.024745 BFGS: 44 17:47:55 -113.409377 0.031485 BFGS: 45 17:47:55 -113.409627 0.029567 BFGS: 46 17:47:55 -113.409872 0.028776 BFGS: 47 17:47:55 -113.410058 0.020706 BFGS: 48 17:47:55 -113.410173 0.015863 BFGS: 49 17:47:55 -113.410253 0.014546 BFGS: 50 17:47:55 -113.410319 0.012401 BFGS: 51 17:47:55 -113.410365 0.010954 BFGS: 52 17:47:55 -113.410394 0.011683 BFGS: 53 17:47:55 -113.410422 0.012097 BFGS: 54 17:47:55 -113.410465 0.015428 BFGS: 55 17:47:55 -113.410528 0.018242 BFGS: 56 17:47:55 -113.410608 0.014740 BFGS: 57 17:47:55 -113.410697 0.017015 BFGS: 58 17:47:55 -113.410802 0.018579 BFGS: 59 17:47:55 -113.410930 0.024770 BFGS: 60 17:47:55 -113.411054 0.024031 BFGS: 61 17:47:55 -113.411130 0.011706 BFGS: 62 17:47:55 -113.411163 0.007833 BFGS: 63 17:47:56 -113.411180 0.006534 BFGS: 64 17:47:56 -113.411193 0.007787 BFGS: 65 17:47:56 -113.411205 0.005195 BFGS: 66 17:47:56 -113.411214 0.006120 BFGS: 67 17:47:56 -113.411226 0.007424 BFGS: 68 17:47:56 -113.411242 0.008459 BFGS: 69 17:47:56 -113.411262 0.008545 BFGS: 70 17:47:56 -113.411279 0.005614 BFGS: 71 17:47:56 -113.411292 0.005043 BFGS: 72 17:47:56 -113.411302 0.004832 BFGS: 73 17:47:57 -113.411309 0.004843 BFGS: 74 17:47:57 -113.411312 0.003720 BFGS: 75 17:47:57 -113.411314 0.003821 BFGS: 76 17:47:57 -113.411317 0.003877 BFGS: 77 17:47:57 -113.411322 0.006105 BFGS: 78 17:47:57 -113.411332 0.009788 BFGS: 79 17:47:57 -113.411349 0.011446 BFGS: 80 17:47:57 -113.411365 0.008215 BFGS: 81 17:47:57 -113.411374 0.005042 BFGS: 82 17:47:57 -113.411378 0.004972 BFGS: 83 17:47:57 -113.411382 0.004751 BFGS: 84 17:47:57 -113.411386 0.004438 BFGS: 85 17:47:57 -113.411390 0.004194 BFGS: 86 17:47:57 -113.411393 0.004154 BFGS: 87 17:47:57 -113.411395 0.004190 BFGS: 88 17:47:58 -113.411401 0.005734 BFGS: 89 17:47:58 -113.411411 0.008529 BFGS: 90 17:47:58 -113.411424 0.008695 BFGS: 91 17:47:58 -113.411435 0.004947 BFGS: 92 17:47:58 -113.411440 0.002683 BFGS: 93 17:47:58 -113.411442 0.002149 BFGS: 94 17:47:58 -113.411444 0.002323 BFGS: 95 17:47:58 -113.411445 0.001593 BFGS: 96 17:47:58 -113.411446 0.000592 BFGS: 97 17:47:58 -113.411446 0.000419 BFGS: 98 17:47:58 -113.411446 0.000359 BFGS: 99 17:47:58 -113.411446 0.000283 BFGS: 100 17:47:58 -113.411446 0.000098 BFGS: 101 17:47:58 -113.411446 0.000010 BFGS: 102 17:47:58 -113.411446 0.000001 BFGS: 103 17:47:58 -113.411446 0.000000 BFGS: 104 17:47:58 -113.411446 0.000000 BFGS: 105 17:47:58 -113.411446 0.000000 BFGS: 106 17:47:59 -113.411446 0.000000 Minimization converged after 106 steps. Maximum force component: 6.4936801508902464e-09 eV/Angstrom Maximum stress component: 3.058680198209895e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0. 0. 0. ] [1. 0.5 0.5 ] [0.85786589 0.82599896 0.39309141] [0.14213411 0.32599896 0.10690859] [0.14213411 0.17400104 0.60690859] [0.85786589 0.67400104 0.89309141] [0.83338948 0.06167114 0.75268659] [0.16661052 0.56167114 0.74731341] [0.16661052 0.93832886 0.24731341] [0.83338948 0.43832886 0.25268659] [0.69583166 0.88678886 0.14242318] [0.30416834 0.38678886 0.35757682] [0.30416834 0.11321114 0.85757682] [0.69583166 0.61321114 0.64242318] [0.76534952 0.10994965 0.18356415] [0.23465048 0.60994965 0.31643585] [0.23465048 0.89005035 0.81643585] [0.76534952 0.39005035 0.68356415] [0.62910803 0.56045072 0.07141033] [0.37089197 0.06045072 0.42858967] [0.37089197 0.43954928 0.92858967] [0.62910803 0.93954928 0.57141033] [0.00839402 0.73041652 0.14186575] [0.99160598 0.23041652 0.35813425] [0.99160598 0.26958348 0.85813425] [0.00839402 0.76958348 0.64186575] [0.48127409 0.73356406 0.46463718] [0.51872591 0.23356406 0.03536282] [0.51872591 0.26643594 0.53536282] [0.48127409 0.76643594 0.96463718]] cellpar = Cell([[4.664386617641384, -2.3534875630080495e-20, -0.02689935534036275], [-6.872134478294246e-20, 13.703983929597344, 4.088625708324498e-18], [1.3711015347267466, 2.070329030516572e-18, 6.999757690165086]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.34459523e-09 6.49368015e-09 3.12331324e-09] [ 1.34459523e-09 6.49368015e-09 -3.12331324e-09] [ 1.34459523e-09 -6.49368015e-09 -3.12331324e-09] [-1.34459523e-09 -6.49368015e-09 3.12331324e-09] [ 6.45820329e-10 1.72412059e-09 9.92065706e-10] [-6.45820329e-10 1.72412059e-09 -9.92065706e-10] [-6.45820329e-10 -1.72412059e-09 -9.92065706e-10] [ 6.45820329e-10 -1.72412059e-09 9.92065706e-10] [ 5.40162126e-10 -4.38239895e-11 1.15438520e-10] [-5.40162126e-10 -4.38239895e-11 -1.15438520e-10] [-5.40162126e-10 4.38239895e-11 -1.15438520e-10] [ 5.40162126e-10 4.38239895e-11 1.15438520e-10] [-1.05219898e-10 -4.54470317e-10 -5.25754115e-11] [ 1.05219898e-10 -4.54470317e-10 5.25754115e-11] [ 1.05219898e-10 4.54470317e-10 5.25754115e-11] [-1.05219898e-10 4.54470317e-10 -5.25754115e-11] [ 7.62582468e-10 2.87403291e-09 -9.31535268e-10] [-7.62582468e-10 2.87403291e-09 9.31535268e-10] [-7.62582468e-10 -2.87403291e-09 9.31535268e-10] [ 7.62582468e-10 -2.87403291e-09 -9.31535268e-10] [ 4.65631873e-11 -7.43974944e-10 -1.16927155e-09] [-4.65631873e-11 -7.43974944e-10 1.16927155e-09] [-4.65631873e-11 7.43974944e-10 1.16927155e-09] [ 4.65631873e-11 7.43974944e-10 -1.16927155e-09] [ 1.00172259e-10 -8.08316337e-10 -7.48393486e-10] [-1.00172259e-10 -8.08316337e-10 7.48393486e-10] [-1.00172259e-10 8.08316337e-10 7.48393486e-10] [ 1.00172259e-10 8.08316337e-10 -7.48393486e-10]] stress = [ 5.30246558e-12 3.05868020e-11 -1.18452004e-11 8.84773830e-32 -5.26105715e-12 -1.24824347e-30] energy per atom = -3.7803815321542067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0