element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 10:53:32 -33.099103 0.156393 BFGS: 1 10:53:32 -33.100115 0.145391 BFGS: 2 10:53:32 -33.106650 0.003154 BFGS: 3 10:53:32 -33.106653 0.000066 BFGS: 4 10:53:33 -33.106653 0.000000 BFGS: 5 10:53:33 -33.106653 0.000000 Minimization converged after 5 steps. Maximum force component: 1.1328912859321536e-31 eV/Angstrom Maximum stress component: 2.5329511206944024e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 6.54821199e-37 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [7.44445514e-50 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.5955530195367205, 1.0729500322791494e-32, -4.399259839495951e-34], [5.364899758251328e-33, 4.5955530195367205, 4.171631303602251e-20], [-2.072193801120449e-33, 4.171631303602519e-20, 4.5955530195367205]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.13289129e-31 3.77630429e-32 -2.83222821e-32] [-1.13289129e-31 -1.88815214e-32 2.83222821e-32] [-9.44076072e-33 -7.55260857e-32 3.77630429e-32] [ 2.83222821e-32 7.55260857e-32 -1.88815214e-32] [ 1.88815214e-32 -1.88815214e-32 -3.77630429e-32] [-1.88815214e-32 3.77630429e-32 3.77630429e-32]] stress = [-2.53295112e-14 -2.53295112e-14 -2.53295112e-14 2.53541004e-31 2.08992552e-63 -4.55178697e-63] energy per atom = -4.138331680521259 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 10:53:51 -25.194305 2.301243 BFGS: 1 10:53:52 -25.420849 2.292813 BFGS: 2 10:53:52 -25.763803 2.279879 BFGS: 3 10:53:52 -26.104793 2.266503 BFGS: 4 10:53:52 -26.443732 2.253155 BFGS: 5 10:53:52 -26.781006 2.244766 BFGS: 6 10:53:52 -27.117417 2.241289 BFGS: 7 10:53:52 -27.453538 2.240800 BFGS: 8 10:53:52 -27.789800 2.243162 BFGS: 9 10:53:53 -28.126628 2.248351 BFGS: 10 10:53:53 -28.464425 2.255705 BFGS: 11 10:53:53 -28.803332 2.263017 BFGS: 12 10:53:53 -29.143260 2.268257 BFGS: 13 10:53:53 -29.483352 2.264750 BFGS: 14 10:53:53 -29.822222 2.252191 BFGS: 15 10:53:53 -30.158717 2.233493 BFGS: 16 10:53:53 -30.491994 2.209276 BFGS: 17 10:53:53 -30.821199 2.178420 BFGS: 18 10:53:54 -31.144278 2.124298 BFGS: 19 10:53:54 -31.456984 2.040085 BFGS: 20 10:53:54 -31.754795 1.925862 BFGS: 21 10:53:54 -32.033428 1.784983 BFGS: 22 10:53:54 -32.289001 1.618338 BFGS: 23 10:53:54 -32.517613 1.425111 BFGS: 24 10:53:54 -32.715025 1.201933 BFGS: 25 10:53:54 -32.876645 0.947805 BFGS: 26 10:53:55 -32.998005 0.667531 BFGS: 27 10:53:55 -33.075872 0.366005 BFGS: 28 10:53:55 -33.106375 0.035849 BFGS: 29 10:53:55 -33.106653 0.001765 BFGS: 30 10:53:55 -33.106653 0.000008 BFGS: 31 10:53:55 -33.106653 0.000000 Minimization converged after 31 steps. Maximum force component: 2.360190179112606e-32 eV/Angstrom Maximum stress component: 1.1587937940920876e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 6.70536908e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.35268454e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [8.54975459e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.595553019706676, -3.7852048964946733e-32, 8.141671176702328e-33], [-1.7152247178281752e-32, 4.595553019706676, 4.728358795619238e-17], [-1.3746049581453786e-34, 4.728358795619239e-17, 4.595553019706676]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.64777141e-67 1.94271740e-49 1.88815214e-32] [-5.64777141e-67 1.94271740e-49 1.88815214e-32] [ 1.88815214e-32 -1.55520842e-64 3.34512817e-65] [ 1.88815214e-32 -1.55520842e-64 3.34512817e-65] [-8.80907372e-65 2.36019018e-32 2.42839674e-49] [-3.52362949e-65 9.44076072e-33 9.71358698e-50]] stress = [ 1.15879379e-10 1.15879379e-10 1.15879379e-10 4.02862586e-27 -1.15512043e-34 -7.66401915e-51] energy per atom = -4.138331680521254 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0