element(s): ['Fe', 'P'] AFLOW prototype label: A2B_hP9_189_fg_ad Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4943', '0.52673883', '0.41418679', '0.73946286'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0.58581321 0. 0. ] [0.26053714 0. 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 189 cell = [[6.4943, 0, 0], [-3.24715, 5.6242287797973, 0], [0, 0, 3.4208]] ========================================= Step Time Energy fmax BFGS: 0 15:37:49 -27.721820 1.774982 BFGS: 1 15:37:50 -27.866222 1.715374 BFGS: 2 15:37:50 -28.132248 1.591673 BFGS: 3 15:37:50 -28.375051 1.459661 BFGS: 4 15:37:50 -28.595477 1.322069 BFGS: 5 15:37:50 -28.794374 1.252805 BFGS: 6 15:37:50 -28.972099 1.189008 BFGS: 7 15:37:50 -29.128521 1.118421 BFGS: 8 15:37:50 -29.263349 1.037972 BFGS: 9 15:37:50 -29.372564 0.940488 BFGS: 10 15:37:50 -29.456355 0.830882 BFGS: 11 15:37:50 -29.516083 0.711313 BFGS: 12 15:37:50 -29.553959 0.581337 BFGS: 13 15:37:50 -29.574444 0.441965 BFGS: 14 15:37:50 -29.586326 0.347215 BFGS: 15 15:37:50 -29.607144 0.340864 BFGS: 16 15:37:50 -29.633528 0.375966 BFGS: 17 15:37:50 -29.661632 0.305034 BFGS: 18 15:37:51 -29.670168 0.189247 BFGS: 19 15:37:51 -29.674384 0.211486 BFGS: 20 15:37:51 -29.681498 0.256679 BFGS: 21 15:37:51 -29.694330 0.254547 BFGS: 22 15:37:51 -29.704623 0.158379 BFGS: 23 15:37:51 -29.708648 0.044977 BFGS: 24 15:37:51 -29.709162 0.035484 BFGS: 25 15:37:51 -29.709324 0.025046 BFGS: 26 15:37:51 -29.709359 0.019181 BFGS: 27 15:37:51 -29.709414 0.003388 BFGS: 28 15:37:51 -29.709420 0.000968 BFGS: 29 15:37:51 -29.709421 0.000109 BFGS: 30 15:37:51 -29.709421 0.000010 BFGS: 31 15:37:51 -29.709421 0.000000 BFGS: 32 15:37:51 -29.709421 0.000000 BFGS: 33 15:37:51 -29.709421 0.000000 Minimization converged after 33 steps. Maximum force component: 2.3099954850272954e-10 eV/Angstrom Maximum stress component: 1.2306662439913534e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'] basis = [[6.02445103e-01 1.09435597e-32 0.00000000e+00] [1.00000000e+00 6.02445103e-01 0.00000000e+00] [3.97554897e-01 3.97554897e-01 2.76007255e-35] [2.65004376e-01 1.20954639e-32 5.00000000e-01] [0.00000000e+00 2.65004376e-01 5.00000000e-01] [7.34995624e-01 7.34995624e-01 5.00000000e-01] [6.83813821e-17 1.81813619e-36 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[6.177671713468909, 4.1398384068076365e-17, 4.163984284164727e-38], [-3.0888358567344545, 5.3500206401046135, -2.0943136916255996e-38], [-1.2889260740888622e-36, 5.291903352180447e-37, 3.0786771709960505]]) forces = [[ 7.52462339e-11 5.04236019e-28 1.26492086e-32] [-3.76231169e-11 6.51651501e-11 -1.89738130e-32] [-3.76231169e-11 -6.51651501e-11 -2.52093223e-49] [-2.30999549e-10 -1.54809579e-27 6.32460432e-33] [ 1.15499774e-10 -2.00051477e-10 7.90575540e-33] [ 1.15499774e-10 2.00051477e-10 7.73904789e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.07637885e-32 8.79254609e-32 -3.44192124e-70] [ 1.01527577e-31 6.80365974e-49 6.84334252e-70]] stress = [ 2.46318045e-11 2.46318045e-11 1.23066624e-10 6.23619382e-35 1.08014045e-34 -1.10346924e-26] energy per atom = -3.301046739087864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0