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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 12:49:36 -31.933531 0.985199 BFGS: 1 12:49:36 -31.973397 0.901337 BFGS: 2 12:49:36 -32.082102 0.532530 BFGS: 3 12:49:36 -32.130003 0.100221 BFGS: 4 12:49:36 -32.131688 0.003367 BFGS: 5 12:49:36 -32.131690 0.000004 BFGS: 6 12:49:36 -32.131690 0.000000 Minimization converged after 6 steps. Maximum force component: 9.549903173714141e-33 eV/Angstrom Maximum stress component: 2.925568538698733e-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 1.65718395e-34] [5.00000000e-01 7.50000000e-01 4.97155184e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.36670810e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.648681148267599, 4.435474648067883e-33, 6.608849265902737e-33], [8.515634465497426e-33, 4.648681148267599, -7.085972619573303e-18], [1.4108220476984314e-33, -7.085972619573289e-18, 4.648681148267599]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.77495159e-33 9.54990317e-33 -1.45568926e-50] [-9.54990317e-33 -9.11190767e-66 -1.35767261e-65] [ 1.74938831e-65 9.54990317e-33 -1.45568926e-50] [-1.74938831e-65 -9.54990317e-33 1.45568926e-50] [ 1.44914369e-66 -7.27844632e-51 4.77495159e-33] [-1.44914369e-66 7.27844632e-51 -4.77495159e-33]] stress = [-2.92556854e-12 -2.92556854e-12 -2.92556854e-12 -3.10634362e-28 -9.50626006e-35 -5.91878751e-51] energy per atom = -4.016461226550484 =============================================== ==== 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 12:50:01 -22.368223 2.887127 BFGS: 1 12:50:02 -22.729031 2.943497 BFGS: 2 12:50:02 -23.175078 3.002584 BFGS: 3 12:50:02 -23.629610 3.057666 BFGS: 4 12:50:02 -24.092412 3.113291 BFGS: 5 12:50:02 -24.563645 3.169645 BFGS: 6 12:50:03 -25.043042 3.220417 BFGS: 7 12:50:03 -25.528662 3.248571 BFGS: 8 12:50:03 -26.015491 3.236464 BFGS: 9 12:50:03 -26.498292 3.197862 BFGS: 10 12:50:03 -26.974172 3.145039 BFGS: 11 12:50:03 -27.440797 3.071772 BFGS: 12 12:50:04 -27.893678 2.957613 BFGS: 13 12:50:04 -28.324500 2.772878 BFGS: 14 12:50:04 -28.722787 2.534273 BFGS: 15 12:50:04 -29.085417 2.307904 BFGS: 16 12:50:04 -29.418453 2.146792 BFGS: 17 12:50:04 -29.734165 2.077295 BFGS: 18 12:50:04 -30.045262 2.080168 BFGS: 19 12:50:05 -30.360229 2.123076 BFGS: 20 12:50:05 -30.682234 2.166563 BFGS: 21 12:50:05 -31.007769 2.161724 BFGS: 22 12:50:05 -31.325824 2.057924 BFGS: 23 12:50:05 -31.617675 1.808047 BFGS: 24 12:50:05 -31.861068 1.414585 BFGS: 25 12:50:06 -32.035589 0.891916 BFGS: 26 12:50:06 -32.123487 0.268068 BFGS: 27 12:50:06 -32.131665 0.014770 BFGS: 28 12:50:06 -32.131690 0.000043 BFGS: 29 12:50:06 -32.131690 0.000000 Minimization converged after 29 steps. Maximum force component: 1.0743641070170105e-32 eV/Angstrom Maximum stress component: 1.4428461272781745e-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 9.94310369e-34 5.00000000e-01] [7.50000000e-01 1.65718395e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.31436790e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.56104954e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.648681148155832, 1.161366817640197e-32, -7.598235923350817e-33], [9.100053072426951e-32, 4.648681148155832, -1.1342821278773814e-17], [4.266068025586781e-32, -1.1342821278773825e-17, 4.648681148155832]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.35616528e-33 2.08759706e-65 -1.36580921e-65] [-1.07436411e-32 -2.68405336e-65 1.75604041e-65] [-1.86944690e-64 -9.54990317e-33 2.33018444e-50] [ 1.86944690e-64 9.54990317e-33 -2.33018444e-50] [-7.66840494e-65 2.03891139e-50 -8.35616528e-33] [ 7.15489569e-65 -1.90237714e-50 7.79660064e-33]] stress = [-1.44284613e-10 -1.44284613e-10 -1.44284613e-10 1.14878152e-26 1.42593901e-34 1.23234477e-50] energy per atom = -4.016461226550477 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0