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 09:22:37 -108.485043 2.7546 BFGS: 1 09:22:37 -110.124389 2.0006 BFGS: 2 09:22:37 -111.618247 1.2339 BFGS: 3 09:22:37 -112.496974 0.8943 BFGS: 4 09:22:37 -112.823707 0.7478 BFGS: 5 09:22:37 -112.904990 0.5444 BFGS: 6 09:22:37 -113.084958 0.5363 BFGS: 7 09:22:37 -113.130870 0.4006 BFGS: 8 09:22:37 -113.210314 0.3163 BFGS: 9 09:22:37 -113.234449 0.2841 BFGS: 10 09:22:37 -113.265890 0.2683 BFGS: 11 09:22:37 -113.282731 0.1901 BFGS: 12 09:22:37 -113.298217 0.2100 BFGS: 13 09:22:37 -113.313113 0.1994 BFGS: 14 09:22:37 -113.330592 0.2350 BFGS: 15 09:22:37 -113.348161 0.2383 BFGS: 16 09:22:37 -113.362536 0.2372 BFGS: 17 09:22:37 -113.374347 0.1620 BFGS: 18 09:22:37 -113.380286 0.1036 BFGS: 19 09:22:37 -113.384957 0.0995 BFGS: 20 09:22:37 -113.388600 0.0906 BFGS: 21 09:22:37 -113.391286 0.0735 BFGS: 22 09:22:37 -113.392732 0.0796 BFGS: 23 09:22:37 -113.394580 0.0674 BFGS: 24 09:22:37 -113.396070 0.0857 BFGS: 25 09:22:37 -113.398346 0.1040 BFGS: 26 09:22:37 -113.400524 0.0787 BFGS: 27 09:22:37 -113.402427 0.0602 BFGS: 28 09:22:37 -113.403838 0.0509 BFGS: 29 09:22:37 -113.404839 0.0476 BFGS: 30 09:22:37 -113.405526 0.0401 BFGS: 31 09:22:37 -113.406003 0.0328 BFGS: 32 09:22:37 -113.406463 0.0398 BFGS: 33 09:22:37 -113.406894 0.0489 BFGS: 34 09:22:37 -113.407207 0.0345 BFGS: 35 09:22:37 -113.407404 0.0248 BFGS: 36 09:22:37 -113.407580 0.0264 BFGS: 37 09:22:37 -113.407797 0.0283 BFGS: 38 09:22:37 -113.408041 0.0316 BFGS: 39 09:22:37 -113.408266 0.0293 BFGS: 40 09:22:37 -113.408469 0.0282 BFGS: 41 09:22:37 -113.408676 0.0259 BFGS: 42 09:22:37 -113.408902 0.0227 BFGS: 43 09:22:37 -113.409138 0.0247 BFGS: 44 09:22:37 -113.409377 0.0315 BFGS: 45 09:22:37 -113.409627 0.0296 BFGS: 46 09:22:37 -113.409872 0.0288 BFGS: 47 09:22:37 -113.410058 0.0207 BFGS: 48 09:22:37 -113.410173 0.0159 BFGS: 49 09:22:37 -113.410253 0.0145 BFGS: 50 09:22:37 -113.410319 0.0124 BFGS: 51 09:22:37 -113.410365 0.0110 BFGS: 52 09:22:37 -113.410394 0.0117 BFGS: 53 09:22:37 -113.410422 0.0121 BFGS: 54 09:22:37 -113.410465 0.0154 BFGS: 55 09:22:37 -113.410528 0.0182 BFGS: 56 09:22:37 -113.410608 0.0147 BFGS: 57 09:22:37 -113.410697 0.0170 BFGS: 58 09:22:37 -113.410802 0.0186 BFGS: 59 09:22:37 -113.410930 0.0248 BFGS: 60 09:22:37 -113.411054 0.0240 BFGS: 61 09:22:37 -113.411130 0.0117 BFGS: 62 09:22:37 -113.411163 0.0078 BFGS: 63 09:22:37 -113.411180 0.0065 BFGS: 64 09:22:37 -113.411193 0.0078 BFGS: 65 09:22:37 -113.411205 0.0052 BFGS: 66 09:22:37 -113.411214 0.0061 BFGS: 67 09:22:37 -113.411226 0.0074 BFGS: 68 09:22:37 -113.411242 0.0085 BFGS: 69 09:22:37 -113.411262 0.0085 BFGS: 70 09:22:37 -113.411279 0.0056 BFGS: 71 09:22:37 -113.411292 0.0050 BFGS: 72 09:22:37 -113.411302 0.0048 BFGS: 73 09:22:38 -113.411309 0.0048 BFGS: 74 09:22:38 -113.411312 0.0037 BFGS: 75 09:22:38 -113.411314 0.0038 BFGS: 76 09:22:38 -113.411317 0.0039 BFGS: 77 09:22:38 -113.411322 0.0061 BFGS: 78 09:22:38 -113.411332 0.0098 BFGS: 79 09:22:38 -113.411349 0.0114 BFGS: 80 09:22:38 -113.411365 0.0082 BFGS: 81 09:22:38 -113.411374 0.0050 BFGS: 82 09:22:38 -113.411378 0.0050 BFGS: 83 09:22:38 -113.411382 0.0048 BFGS: 84 09:22:38 -113.411386 0.0044 BFGS: 85 09:22:38 -113.411390 0.0042 BFGS: 86 09:22:38 -113.411393 0.0042 BFGS: 87 09:22:38 -113.411395 0.0042 BFGS: 88 09:22:38 -113.411401 0.0057 BFGS: 89 09:22:38 -113.411411 0.0085 BFGS: 90 09:22:38 -113.411424 0.0087 BFGS: 91 09:22:38 -113.411435 0.0049 BFGS: 92 09:22:38 -113.411440 0.0027 BFGS: 93 09:22:38 -113.411442 0.0021 BFGS: 94 09:22:38 -113.411444 0.0023 BFGS: 95 09:22:38 -113.411445 0.0016 BFGS: 96 09:22:38 -113.411446 0.0006 BFGS: 97 09:22:38 -113.411446 0.0004 BFGS: 98 09:22:38 -113.411446 0.0004 BFGS: 99 09:22:38 -113.411446 0.0003 BFGS: 100 09:22:38 -113.411446 0.0001 BFGS: 101 09:22:38 -113.411446 0.0000 BFGS: 102 09:22:38 -113.411446 0.0000 BFGS: 103 09:22:38 -113.411446 0.0000 BFGS: 104 09:22:38 -113.411446 0.0000 BFGS: 105 09:22:38 -113.411446 0.0000 BFGS: 106 09:22:38 -113.411446 0.0000 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