element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 16:51:07 -104.760614 1.187455 BFGS: 1 16:51:08 -104.876318 1.187793 BFGS: 2 16:51:08 -105.163744 1.175620 BFGS: 3 16:51:08 -105.390685 1.151244 BFGS: 4 16:51:08 -105.570982 1.118852 BFGS: 5 16:51:08 -105.717783 1.081028 BFGS: 6 16:51:08 -105.842791 1.040011 BFGS: 7 16:51:08 -105.955501 0.998631 BFGS: 8 16:51:08 -106.062943 0.959492 BFGS: 9 16:51:08 -106.168679 0.921985 BFGS: 10 16:51:08 -106.274202 0.885558 BFGS: 11 16:51:08 -106.379953 0.849697 BFGS: 12 16:51:08 -106.485844 0.827875 BFGS: 13 16:51:08 -106.591540 0.823948 BFGS: 14 16:51:08 -106.696529 0.810056 BFGS: 15 16:51:08 -106.800195 0.787727 BFGS: 16 16:51:08 -106.901898 0.758244 BFGS: 17 16:51:08 -107.000983 0.722664 BFGS: 18 16:51:08 -107.096817 0.681843 BFGS: 19 16:51:08 -107.188817 0.636465 BFGS: 20 16:51:08 -107.276463 0.587345 BFGS: 21 16:51:08 -107.359335 0.535936 BFGS: 22 16:51:08 -107.437116 0.482686 BFGS: 23 16:51:08 -107.509517 0.427917 BFGS: 24 16:51:08 -107.576267 0.373923 BFGS: 25 16:51:09 -107.637098 0.336617 BFGS: 26 16:51:09 -107.691715 0.317857 BFGS: 27 16:51:09 -107.739793 0.296029 BFGS: 28 16:51:09 -107.780839 0.269247 BFGS: 29 16:51:09 -107.814196 0.236338 BFGS: 30 16:51:09 -107.839101 0.195444 BFGS: 31 16:51:09 -107.854694 0.142631 BFGS: 32 16:51:09 -107.860370 0.099278 BFGS: 33 16:51:09 -107.864620 0.097586 BFGS: 34 16:51:09 -107.873718 0.088894 BFGS: 35 16:51:09 -107.878257 0.090535 BFGS: 36 16:51:09 -107.881113 0.077344 BFGS: 37 16:51:10 -107.883880 0.082687 BFGS: 38 16:51:10 -107.888317 0.078696 BFGS: 39 16:51:10 -107.893087 0.105719 BFGS: 40 16:51:10 -107.896844 0.107907 BFGS: 41 16:51:10 -107.899183 0.081906 BFGS: 42 16:51:10 -107.900896 0.060672 BFGS: 43 16:51:10 -107.902307 0.052915 BFGS: 44 16:51:10 -107.903091 0.041655 BFGS: 45 16:51:10 -107.903447 0.034681 BFGS: 46 16:51:10 -107.903684 0.031698 BFGS: 47 16:51:10 -107.903884 0.031726 BFGS: 48 16:51:10 -107.904031 0.033542 BFGS: 49 16:51:10 -107.904142 0.035155 BFGS: 50 16:51:10 -107.904254 0.035499 BFGS: 51 16:51:10 -107.904389 0.033775 BFGS: 52 16:51:10 -107.904550 0.029542 BFGS: 53 16:51:10 -107.904738 0.023107 BFGS: 54 16:51:10 -107.904958 0.021788 BFGS: 55 16:51:10 -107.905189 0.016518 BFGS: 56 16:51:10 -107.905373 0.017305 BFGS: 57 16:51:10 -107.905493 0.016623 BFGS: 58 16:51:10 -107.905584 0.012829 BFGS: 59 16:51:10 -107.905661 0.009465 BFGS: 60 16:51:10 -107.905704 0.004942 BFGS: 61 16:51:10 -107.905715 0.001620 BFGS: 62 16:51:10 -107.905716 0.001180 BFGS: 63 16:51:10 -107.905717 0.001133 BFGS: 64 16:51:10 -107.905717 0.000698 BFGS: 65 16:51:10 -107.905718 0.000211 BFGS: 66 16:51:10 -107.905718 0.000048 BFGS: 67 16:51:10 -107.905718 0.000009 BFGS: 68 16:51:10 -107.905718 0.000001 BFGS: 69 16:51:10 -107.905718 0.000000 BFGS: 70 16:51:10 -107.905718 0.000000 BFGS: 71 16:51:11 -107.905718 0.000000 Minimization converged after 71 steps. Maximum force component: 2.7627671211846715e-09 eV/Angstrom Maximum stress component: 4.6243771449510514e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.03014363e-01 4.03014363e-01 0.00000000e+00] [5.96985637e-01 5.96985637e-01 5.35477694e-33] [9.69856368e-02 9.03014363e-01 5.00000000e-01] [9.03014363e-01 9.69856368e-02 5.00000000e-01] [4.69472874e-01 1.33144676e-01 6.02412406e-33] [5.30527126e-01 8.66855324e-01 0.00000000e+00] [3.66855324e-01 9.69472874e-01 5.00000000e-01] [6.33144676e-01 3.05271262e-02 5.00000000e-01] [3.05271262e-02 6.33144676e-01 5.00000000e-01] [9.69472874e-01 3.66855324e-01 5.00000000e-01] [1.33144676e-01 4.69472874e-01 1.07095539e-32] [8.66855324e-01 5.30527126e-01 0.00000000e+00] [7.50772760e-01 5.53868224e-02 1.15462378e-32] [2.49227240e-01 9.44613178e-01 0.00000000e+00] [4.44613178e-01 2.50772760e-01 5.00000000e-01] [5.55386822e-01 7.49227240e-01 5.00000000e-01] [7.49227240e-01 5.55386822e-01 5.00000000e-01] [2.50772760e-01 4.44613178e-01 5.00000000e-01] [5.53868224e-02 7.50772760e-01 1.00402068e-32] [9.44613178e-01 2.49227240e-01 0.00000000e+00] [1.89401914e-01 1.89401914e-01 2.52181761e-01] [8.10598086e-01 8.10598086e-01 2.52181761e-01] [3.10598086e-01 6.89401914e-01 7.52181761e-01] [6.89401914e-01 3.10598086e-01 7.52181761e-01] [3.10598086e-01 6.89401914e-01 2.47818239e-01] [6.89401914e-01 3.10598086e-01 2.47818239e-01] [1.89401914e-01 1.89401914e-01 7.47818239e-01] [8.10598086e-01 8.10598086e-01 7.47818239e-01]] cellpar = Cell([[8.602806326677198, -7.293188673201357e-36, 1.1290756705804219e-31], [-2.7742731263804405e-36, 8.6028063266772, 3.5275236093974805e-17], [-1.0901887559004416e-31, 1.828718889347797e-17, 4.603721789148587]]) forces = [[-1.53541241e-09 -1.53541241e-09 -6.29582827e-27] [ 1.53541241e-09 1.53541241e-09 6.29585664e-27] [ 1.53541241e-09 -1.53541241e-09 -6.29585664e-27] [-1.53541241e-09 1.53541241e-09 6.29583891e-27] [-8.73683710e-10 2.76276712e-09 1.13284864e-26] [ 8.73683710e-10 -2.76276712e-09 -1.13285431e-26] [-2.76276712e-09 -8.73683710e-10 -3.58248204e-27] [ 2.76276712e-09 8.73683710e-10 3.58253878e-27] [ 8.73683710e-10 2.76276712e-09 1.13285148e-26] [-8.73683710e-10 -2.76276712e-09 -1.13285006e-26] [ 2.76276712e-09 -8.73683710e-10 -3.58251041e-27] [-2.76276712e-09 8.73683710e-10 3.58248204e-27] [-3.16700376e-11 3.59043894e-11 1.47223565e-28] [ 3.16700376e-11 -3.59043894e-11 -1.47166819e-28] [-3.59043894e-11 -3.16700376e-11 -1.29832514e-28] [ 3.59043894e-11 3.16700376e-11 1.29832514e-28] [ 3.16700376e-11 3.59043894e-11 1.47166819e-28] [-3.16700376e-11 -3.59043894e-11 -1.47223565e-28] [ 3.59043894e-11 -3.16700376e-11 -1.29804141e-28] [-3.59043894e-11 3.16700376e-11 1.29867979e-28] [ 2.08134982e-10 2.08134982e-10 9.47506973e-10] [-2.08134982e-10 -2.08134982e-10 9.47506973e-10] [-2.08134982e-10 2.08134982e-10 9.47506973e-10] [ 2.08134982e-10 -2.08134982e-10 9.47506973e-10] [-2.08134982e-10 2.08134982e-10 -9.47506973e-10] [ 2.08134982e-10 -2.08134982e-10 -9.47506973e-10] [ 2.08134982e-10 2.08134982e-10 -9.47506973e-10] [-2.08134982e-10 -2.08134982e-10 -9.47506973e-10]] stress = [-8.70066266e-12 -8.70066266e-12 -4.62437714e-11 -1.14445542e-26 5.44896658e-35 1.57616996e-50] energy per atom = -3.8537756260800093 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0