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: Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 ==== 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 16:44:31 -32.261122 0.085588 BFGS: 1 16:44:32 -32.261424 0.078765 BFGS: 2 16:44:32 -32.263100 0.000626 BFGS: 3 16:44:32 -32.263100 0.000005 BFGS: 4 16:44:33 -32.263100 0.000000 Minimization converged after 4 steps. Maximum force component: 3.768322595316262e-32 eV/Angstrom Maximum stress component: 2.282917309489601e-11 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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.64052044e-37] [5.00000000e-01 7.50000000e-01 3.28104088e-37] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.585839743814009, -1.0751320617111446e-32, -3.179077748772439e-33], [-1.3439201623894494e-32, 4.585839743814009, -1.4380171135767828e-20], [2.6217292589241466e-33, -1.4380171135770516e-20, 4.585839743814009]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.67605218e-65 1.88416130e-32 -3.76832260e-32] [-4.71040324e-33 2.82624195e-32 9.42080649e-33] [-1.88416130e-32 -9.42080649e-33 9.42080649e-33] [ 3.29728227e-32 9.42080649e-33 9.42080649e-33] [ 9.42080649e-33 -9.42080649e-33 -1.88416130e-32] [ 3.76832260e-32 1.88416130e-32 1.88416130e-32]] stress = [-2.28291731e-11 -2.28291731e-11 -2.28291731e-11 2.50591301e-29 0.00000000e+00 1.39219185e-60] energy per atom = -4.032452216200197 =============================================== ==== 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 16:44:37 -18.584447 4.014833 BFGS: 1 16:44:38 -19.195241 4.128542 BFGS: 2 16:44:38 -19.822844 4.238812 BFGS: 3 16:44:38 -20.465988 4.332137 BFGS: 4 16:44:39 -21.121190 4.399554 BFGS: 5 16:44:39 -21.784554 4.440956 BFGS: 6 16:44:39 -22.452170 4.456223 BFGS: 7 16:44:39 -23.120304 4.449332 BFGS: 8 16:44:40 -23.786097 4.424988 BFGS: 9 16:44:40 -24.446920 4.383031 BFGS: 10 16:44:40 -25.100111 4.323084 BFGS: 11 16:44:41 -25.742896 4.244196 BFGS: 12 16:44:41 -26.372407 4.146055 BFGS: 13 16:44:41 -26.985737 4.028395 BFGS: 14 16:44:41 -27.579935 3.890918 BFGS: 15 16:44:42 -28.152005 3.733291 BFGS: 16 16:44:42 -28.698896 3.555141 BFGS: 17 16:44:42 -29.217500 3.356048 BFGS: 18 16:44:43 -29.704640 3.135531 BFGS: 19 16:44:43 -30.157062 2.893069 BFGS: 20 16:44:43 -30.571481 2.629820 BFGS: 21 16:44:44 -30.945412 2.353965 BFGS: 22 16:44:44 -31.277066 2.066017 BFGS: 23 16:44:44 -31.564572 1.765168 BFGS: 24 16:44:44 -31.805940 1.450816 BFGS: 25 16:44:45 -31.999097 1.122105 BFGS: 26 16:44:45 -32.141741 0.776363 BFGS: 27 16:44:45 -32.230885 0.408355 BFGS: 28 16:44:46 -32.263051 0.016405 BFGS: 29 16:44:46 -32.263100 0.000545 BFGS: 30 16:44:46 -32.263100 0.000001 BFGS: 31 16:44:47 -32.263100 0.000000 Minimization converged after 31 steps. Maximum force component: 7.536645190683727e-32 eV/Angstrom Maximum stress component: 2.0411433977367586e-12 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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.25991970e-34] [5.00000000e-01 7.50000000e-01 5.87962527e-34] [1.72405838e-37 5.00000000e-01 2.50000000e-01] [1.25386064e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.585839743845164, -9.349287892160148e-33, -2.5984952897550113e-33], [-4.856595027207335e-33, 4.585839743845164, 3.672014187899424e-18], [2.7239146257971976e-33, 3.672014187899399e-18, 4.585839743845164]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.65248389e-32 3.76832260e-32 -3.76832260e-32] [-7.53664519e-32 -9.42080649e-33 3.76832260e-32] [-1.88416130e-32 3.76832260e-32 2.82624195e-32] [ 1.88416130e-32 -3.76832260e-32 -9.42080649e-33] [ 9.42080649e-33 -3.76832260e-32 3.76832260e-32] [-9.42080649e-33 3.76832260e-32 -3.76832260e-32]] stress = [ 2.04114340e-12 2.04114340e-12 2.04114340e-12 -1.15908182e-29 1.09896531e-34 -4.29795990e-52] energy per atom = -4.032452216200195 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0