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 20:46:35 -108.485043 2.754613 BFGS: 1 20:46:35 -110.124389 2.000613 BFGS: 2 20:46:35 -111.618247 1.233891 BFGS: 3 20:46:35 -112.496974 0.894311 BFGS: 4 20:46:35 -112.823707 0.747830 BFGS: 5 20:46:35 -112.904990 0.544384 BFGS: 6 20:46:35 -113.084958 0.536321 BFGS: 7 20:46:35 -113.130870 0.400641 BFGS: 8 20:46:35 -113.210314 0.316267 BFGS: 9 20:46:35 -113.234449 0.284075 BFGS: 10 20:46:35 -113.265890 0.268258 BFGS: 11 20:46:35 -113.282731 0.190124 BFGS: 12 20:46:35 -113.298217 0.210003 BFGS: 13 20:46:35 -113.313113 0.199408 BFGS: 14 20:46:35 -113.330592 0.234973 BFGS: 15 20:46:35 -113.348161 0.238341 BFGS: 16 20:46:35 -113.362536 0.237247 BFGS: 17 20:46:35 -113.374347 0.162023 BFGS: 18 20:46:35 -113.380286 0.103648 BFGS: 19 20:46:35 -113.384957 0.099491 BFGS: 20 20:46:35 -113.388600 0.090554 BFGS: 21 20:46:35 -113.391286 0.073481 BFGS: 22 20:46:35 -113.392732 0.079625 BFGS: 23 20:46:35 -113.394580 0.067423 BFGS: 24 20:46:35 -113.396070 0.085731 BFGS: 25 20:46:35 -113.398346 0.103956 BFGS: 26 20:46:35 -113.400524 0.078747 BFGS: 27 20:46:35 -113.402427 0.060154 BFGS: 28 20:46:35 -113.403838 0.050907 BFGS: 29 20:46:35 -113.404839 0.047628 BFGS: 30 20:46:35 -113.405526 0.040129 BFGS: 31 20:46:35 -113.406003 0.032829 BFGS: 32 20:46:35 -113.406463 0.039801 BFGS: 33 20:46:35 -113.406894 0.048896 BFGS: 34 20:46:35 -113.407207 0.034521 BFGS: 35 20:46:35 -113.407404 0.024820 BFGS: 36 20:46:35 -113.407580 0.026368 BFGS: 37 20:46:35 -113.407797 0.028329 BFGS: 38 20:46:35 -113.408041 0.031604 BFGS: 39 20:46:35 -113.408266 0.029273 BFGS: 40 20:46:35 -113.408469 0.028178 BFGS: 41 20:46:35 -113.408676 0.025906 BFGS: 42 20:46:35 -113.408902 0.022669 BFGS: 43 20:46:36 -113.409138 0.024745 BFGS: 44 20:46:36 -113.409377 0.031485 BFGS: 45 20:46:36 -113.409627 0.029567 BFGS: 46 20:46:36 -113.409872 0.028776 BFGS: 47 20:46:36 -113.410058 0.020706 BFGS: 48 20:46:36 -113.410173 0.015863 BFGS: 49 20:46:36 -113.410253 0.014546 BFGS: 50 20:46:36 -113.410319 0.012401 BFGS: 51 20:46:36 -113.410365 0.010954 BFGS: 52 20:46:36 -113.410394 0.011683 BFGS: 53 20:46:36 -113.410422 0.012097 BFGS: 54 20:46:36 -113.410465 0.015428 BFGS: 55 20:46:36 -113.410528 0.018242 BFGS: 56 20:46:36 -113.410608 0.014740 BFGS: 57 20:46:36 -113.410697 0.017015 BFGS: 58 20:46:36 -113.410802 0.018579 BFGS: 59 20:46:36 -113.410930 0.024770 BFGS: 60 20:46:36 -113.411054 0.024031 BFGS: 61 20:46:36 -113.411130 0.011706 BFGS: 62 20:46:36 -113.411163 0.007833 BFGS: 63 20:46:36 -113.411180 0.006534 BFGS: 64 20:46:36 -113.411193 0.007787 BFGS: 65 20:46:36 -113.411205 0.005195 BFGS: 66 20:46:36 -113.411214 0.006120 BFGS: 67 20:46:36 -113.411226 0.007424 BFGS: 68 20:46:36 -113.411242 0.008459 BFGS: 69 20:46:36 -113.411262 0.008545 BFGS: 70 20:46:36 -113.411279 0.005614 BFGS: 71 20:46:36 -113.411292 0.005043 BFGS: 72 20:46:36 -113.411302 0.004832 BFGS: 73 20:46:36 -113.411309 0.004843 BFGS: 74 20:46:37 -113.411312 0.003720 BFGS: 75 20:46:37 -113.411314 0.003821 BFGS: 76 20:46:37 -113.411317 0.003877 BFGS: 77 20:46:37 -113.411322 0.006105 BFGS: 78 20:46:37 -113.411332 0.009788 BFGS: 79 20:46:37 -113.411349 0.011446 BFGS: 80 20:46:37 -113.411365 0.008215 BFGS: 81 20:46:37 -113.411374 0.005042 BFGS: 82 20:46:37 -113.411378 0.004972 BFGS: 83 20:46:37 -113.411382 0.004751 BFGS: 84 20:46:37 -113.411386 0.004438 BFGS: 85 20:46:37 -113.411390 0.004194 BFGS: 86 20:46:37 -113.411393 0.004154 BFGS: 87 20:46:37 -113.411395 0.004190 BFGS: 88 20:46:37 -113.411401 0.005734 BFGS: 89 20:46:37 -113.411411 0.008529 BFGS: 90 20:46:37 -113.411424 0.008695 BFGS: 91 20:46:37 -113.411435 0.004947 BFGS: 92 20:46:37 -113.411440 0.002683 BFGS: 93 20:46:37 -113.411442 0.002149 BFGS: 94 20:46:37 -113.411444 0.002323 BFGS: 95 20:46:37 -113.411445 0.001593 BFGS: 96 20:46:37 -113.411446 0.000592 BFGS: 97 20:46:37 -113.411446 0.000419 BFGS: 98 20:46:37 -113.411446 0.000359 BFGS: 99 20:46:37 -113.411446 0.000283 BFGS: 100 20:46:37 -113.411446 0.000098 BFGS: 101 20:46:37 -113.411446 0.000010 BFGS: 102 20:46:37 -113.411446 0.000001 BFGS: 103 20:46:37 -113.411446 0.000000 BFGS: 104 20:46:37 -113.411446 0.000000 BFGS: 105 20:46:37 -113.411446 0.000000 BFGS: 106 20:46:37 -113.411446 0.000000 Minimization converged after 106 steps. Maximum force component: 6.4936672766399695e-09 eV/Angstrom Maximum stress component: 3.058636278521819e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.40860628e-21 5.00000000e-01 5.00000000e-01] [8.57865887e-01 8.25998959e-01 3.93091412e-01] [1.42134113e-01 3.25998959e-01 1.06908588e-01] [1.42134113e-01 1.74001041e-01 6.06908588e-01] [8.57865887e-01 6.74001041e-01 8.93091412e-01] [8.33389485e-01 6.16711436e-02 7.52686594e-01] [1.66610515e-01 5.61671144e-01 7.47313406e-01] [1.66610515e-01 9.38328856e-01 2.47313406e-01] [8.33389485e-01 4.38328856e-01 2.52686594e-01] [6.95831662e-01 8.86788862e-01 1.42423176e-01] [3.04168338e-01 3.86788862e-01 3.57576824e-01] [3.04168338e-01 1.13211138e-01 8.57576824e-01] [6.95831662e-01 6.13211138e-01 6.42423176e-01] [7.65349521e-01 1.09949653e-01 1.83564152e-01] [2.34650479e-01 6.09949653e-01 3.16435848e-01] [2.34650479e-01 8.90050347e-01 8.16435848e-01] [7.65349521e-01 3.90050347e-01 6.83564152e-01] [6.29108030e-01 5.60450715e-01 7.14103307e-02] [3.70891970e-01 6.04507151e-02 4.28589669e-01] [3.70891970e-01 4.39549285e-01 9.28589669e-01] [6.29108030e-01 9.39549285e-01 5.71410331e-01] [8.39402257e-03 7.30416522e-01 1.41865750e-01] [9.91605977e-01 2.30416522e-01 3.58134250e-01] [9.91605977e-01 2.69583478e-01 8.58134250e-01] [8.39402257e-03 7.69583478e-01 6.41865750e-01] [4.81274089e-01 7.33564056e-01 4.64637184e-01] [5.18725911e-01 2.33564056e-01 3.53628158e-02] [5.18725911e-01 2.66435944e-01 5.35362816e-01] [4.81274089e-01 7.66435944e-01 9.64637184e-01]] cellpar = Cell([[4.6643866176413855, -3.626249824199913e-20, -0.02689935534033434], [-6.911320797156983e-20, 13.70398392959734, -2.3794993911280317e-18], [1.3711015347267037, -1.1859495659129264e-18, 6.999757690165085]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.34459068e-09 6.49366728e-09 3.12326754e-09] [ 1.34459068e-09 6.49366728e-09 -3.12326754e-09] [ 1.34459068e-09 -6.49366728e-09 -3.12326754e-09] [-1.34459068e-09 -6.49366728e-09 3.12326754e-09] [ 6.45825376e-10 1.72412008e-09 9.92053066e-10] [-6.45825376e-10 1.72412008e-09 -9.92053066e-10] [-6.45825376e-10 -1.72412008e-09 -9.92053066e-10] [ 6.45825376e-10 -1.72412008e-09 9.92053066e-10] [ 5.40172632e-10 -4.38094929e-11 1.15442314e-10] [-5.40172632e-10 -4.38094929e-11 -1.15442314e-10] [-5.40172632e-10 4.38094929e-11 -1.15442314e-10] [ 5.40172632e-10 4.38094929e-11 1.15442314e-10] [-1.05223791e-10 -4.54468510e-10 -5.25578097e-11] [ 1.05223791e-10 -4.54468510e-10 5.25578097e-11] [ 1.05223791e-10 4.54468510e-10 5.25578097e-11] [-1.05223791e-10 4.54468510e-10 -5.25578097e-11] [ 7.62578825e-10 2.87402704e-09 -9.31501280e-10] [-7.62578825e-10 2.87402704e-09 9.31501280e-10] [-7.62578825e-10 -2.87402704e-09 9.31501280e-10] [ 7.62578825e-10 -2.87402704e-09 -9.31501280e-10] [ 4.65712191e-11 -7.43974177e-10 -1.16925198e-09] [-4.65712191e-11 -7.43974177e-10 1.16925198e-09] [-4.65712191e-11 7.43974177e-10 1.16925198e-09] [ 4.65712191e-11 7.43974177e-10 -1.16925198e-09] [ 1.00155146e-10 -8.08304906e-10 -7.48399665e-10] [-1.00155146e-10 -8.08304906e-10 7.48399665e-10] [-1.00155146e-10 8.08304906e-10 7.48399665e-10] [ 1.00155146e-10 8.08304906e-10 -7.48399665e-10]] stress = [ 5.30204572e-12 3.05863628e-11 -1.18467271e-11 8.89784844e-32 -5.26106310e-12 -1.25534500e-30] energy per atom = -3.780381532154207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0