element(s): ['Fe', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.353', '0.21223421', '0.4357044'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ti', 'Ti'] representative atom coordinates = [[0.33723421 0.33723421 0.33723421] [0.125 0.125 0.125 ] [0.6892956 0. 0. ]] spacegroup = 227 cell = [[11.353, 0, 0], [0, 11.353, 0], [0, 0, 11.353]] ========================================= Step Time Energy fmax BFGS: 0 14:39:36 -473.726861 0.278413 BFGS: 1 14:39:36 -473.768995 0.259054 BFGS: 2 14:39:37 -473.912015 0.240278 BFGS: 3 14:39:37 -473.914789 0.238246 BFGS: 4 14:39:37 -473.942296 0.216818 BFGS: 5 14:39:37 -473.967334 0.195945 BFGS: 6 14:39:38 -473.991887 0.175440 BFGS: 7 14:39:38 -474.015893 0.155238 BFGS: 8 14:39:38 -474.038881 0.135316 BFGS: 9 14:39:38 -474.060303 0.115669 BFGS: 10 14:39:39 -474.079654 0.096298 BFGS: 11 14:39:39 -474.096507 0.077213 BFGS: 12 14:39:39 -474.110526 0.058428 BFGS: 13 14:39:40 -474.121455 0.039970 BFGS: 14 14:39:40 -474.129103 0.032075 BFGS: 15 14:39:40 -474.133329 0.023100 BFGS: 16 14:39:40 -474.134273 0.015400 BFGS: 17 14:39:41 -474.134536 0.011549 BFGS: 18 14:39:41 -474.135023 0.005507 BFGS: 19 14:39:41 -474.135092 0.002312 BFGS: 20 14:39:41 -474.135103 0.000674 BFGS: 21 14:39:41 -474.135104 0.000253 BFGS: 22 14:39:41 -474.135105 0.000072 BFGS: 23 14:39:41 -474.135105 0.000013 BFGS: 24 14:39:42 -474.135105 0.000001 BFGS: 25 14:39:42 -474.135105 0.000000 BFGS: 26 14:39:42 -474.135105 0.000000 Minimization converged after 26 steps. Maximum force component: 5.250634318820537e-10 eV/Angstrom Maximum stress component: 1.036784348245511e-10 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.35583732e-01 3.35583732e-01 3.35583732e-01] [6.64416268e-01 1.64416268e-01 8.35583732e-01] [1.64416268e-01 8.35583732e-01 6.64416268e-01] [8.35583732e-01 6.64416268e-01 1.64416268e-01] [8.55837321e-02 5.85583732e-01 4.14416268e-01] [9.14416268e-01 9.14416268e-01 9.14416268e-01] [5.85583732e-01 4.14416268e-01 8.55837321e-02] [4.14416268e-01 8.55837321e-02 5.85583732e-01] [5.85583732e-01 8.55837321e-02 4.14416268e-01] [8.55837321e-02 4.14416268e-01 5.85583732e-01] [4.14416268e-01 5.85583732e-01 8.55837321e-02] [1.64416268e-01 6.64416268e-01 8.35583732e-01] [6.64416268e-01 8.35583732e-01 1.64416268e-01] [8.35583732e-01 1.64416268e-01 6.64416268e-01] [3.35583732e-01 8.35583732e-01 8.35583732e-01] [6.64416268e-01 6.64416268e-01 3.35583732e-01] [1.64416268e-01 3.35583732e-01 1.64416268e-01] [8.55837321e-02 8.55837321e-02 9.14416268e-01] [9.14416268e-01 4.14416268e-01 4.14416268e-01] [5.85583732e-01 9.14416268e-01 5.85583732e-01] [5.85583732e-01 5.85583732e-01 9.14416268e-01] [8.55837321e-02 9.14416268e-01 8.55837321e-02] [1.64416268e-01 1.64416268e-01 3.35583732e-01] [6.64416268e-01 3.35583732e-01 6.64416268e-01] [8.35583732e-01 3.35583732e-01 8.35583732e-01] [3.35583732e-01 6.64416268e-01 6.64416268e-01] [4.14416268e-01 9.14416268e-01 4.14416268e-01] [9.14416268e-01 8.55837321e-02 8.55837321e-02] [9.14416268e-01 5.85583732e-01 5.85583732e-01] [3.35583732e-01 1.64416268e-01 1.64416268e-01] [8.35583732e-01 8.35583732e-01 3.35583732e-01] [4.14416268e-01 4.14416268e-01 9.14416268e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.88872911e-01 3.12931708e-16 3.12931708e-16] [3.11127089e-01 5.00000000e-01 5.00000000e-01] [8.11127089e-01 5.00000000e-01 3.12931708e-16] [1.88872911e-01 3.12931708e-16 5.00000000e-01] [1.56465854e-16 6.88872911e-01 3.12931708e-16] [5.00000000e-01 3.11127089e-01 5.00000000e-01] [1.56465854e-16 8.11127089e-01 5.00000000e-01] [5.00000000e-01 1.88872911e-01 3.12931708e-16] [1.95582317e-16 3.12931708e-16 6.88872911e-01] [5.00000000e-01 5.00000000e-01 3.11127089e-01] [5.00000000e-01 3.12931708e-16 8.11127089e-01] [1.95582317e-16 5.00000000e-01 1.88872911e-01] [7.50000000e-01 9.38872911e-01 7.50000000e-01] [2.50000000e-01 5.61127089e-01 2.50000000e-01] [2.50000000e-01 6.11270895e-02 7.50000000e-01] [7.50000000e-01 4.38872911e-01 2.50000000e-01] [4.38872911e-01 2.50000000e-01 7.50000000e-01] [6.11270895e-02 7.50000000e-01 2.50000000e-01] [5.61127089e-01 2.50000000e-01 2.50000000e-01] [9.38872911e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.11270895e-02] [2.50000000e-01 7.50000000e-01 4.38872911e-01] [7.50000000e-01 7.50000000e-01 9.38872911e-01] [2.50000000e-01 2.50000000e-01 5.61127089e-01] [4.38872911e-01 7.50000000e-01 2.50000000e-01] [6.11270895e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.38872911e-01 7.50000000e-01] [7.50000000e-01 6.11270895e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.38872911e-01] [2.50000000e-01 7.50000000e-01 6.11270895e-02] [1.56465854e-16 1.88872911e-01 5.00000000e-01] [5.00000000e-01 8.11127089e-01 3.12931708e-16] [8.11127089e-01 3.12931708e-16 5.00000000e-01] [1.88872911e-01 5.00000000e-01 3.12931708e-16] [5.00000000e-01 3.12931708e-16 1.88872911e-01] [1.56465854e-16 5.00000000e-01 8.11127089e-01] [6.88872911e-01 5.00000000e-01 5.00000000e-01] [3.11127089e-01 3.12931708e-16 3.12931708e-16] [1.56465854e-16 3.11127089e-01 3.12931708e-16] [5.00000000e-01 6.88872911e-01 5.00000000e-01] [5.61127089e-01 7.50000000e-01 7.50000000e-01] [9.38872911e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.61127089e-01] [2.50000000e-01 2.50000000e-01 9.38872911e-01] [2.50000000e-01 9.38872911e-01 2.50000000e-01] [7.50000000e-01 5.61127089e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.88872911e-01] [1.56465854e-16 3.12931708e-16 3.11127089e-01]] cellpar = Cell([[11.431131290497117, -6.809038811195831e-33, -4.659699063326698e-33], [-3.246532014447968e-33, 11.431131290497117, -1.234677135625416e-18], [1.3524347412388207e-33, -1.2346771356254103e-18, 11.431131290497117]]) forces = [[-5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 5.25063432e-10] [-5.25063432e-10 5.25063432e-10 5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 5.25063432e-10] [-5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 5.25063432e-10] [-5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 5.25063432e-10] [-5.25063432e-10 5.25063432e-10 5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 5.25063432e-10] [-5.25063432e-10 5.25063432e-10 -5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 5.25063432e-10] [-5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [-5.25063432e-10 5.25063432e-10 5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [-5.25063432e-10 5.25063432e-10 5.25063432e-10] [-5.25063432e-10 -5.25063432e-10 -5.25063432e-10] [ 5.25063432e-10 5.25063432e-10 5.25063432e-10] [-8.80622322e-32 -1.93736911e-31 4.69665238e-32] [-6.34048072e-31 2.34832619e-31 1.76124464e-31] [ 9.98038632e-32 -3.43442706e-31 -7.10368673e-31] [ 4.69665238e-32 4.16827899e-31 -5.45985840e-31] [ 3.37571890e-31 -6.66337557e-31 -7.74213791e-32] [ 1.23287125e-31 -1.87866095e-31 -2.87669959e-31] [-4.69665238e-31 4.69665238e-31 -6.57531334e-31] [ 9.39330477e-32 2.34832619e-32 1.64382833e-31] [ 4.84342277e-31 -5.04890131e-31 -9.39330477e-32] [-1.29157941e-31 2.34832619e-32 1.36202919e-30] [-4.28569530e-31 3.75732191e-31 2.34832619e-31] [ 1.64382833e-31 2.75928328e-31 6.81014596e-31] [ 4.69665238e-32 -1.87866095e-31 1.40899572e-31] [-3.52248929e-32 -1.26222533e-31 2.11349357e-31] [-2.81890875e-31 -1.87866095e-31 1.40899572e-31] [-1.17416310e-31 8.21914167e-32 -8.87749956e-51] [ 3.89474440e-10 -2.31993358e-43 -3.52248929e-32] [-3.89474440e-10 3.52248929e-31 -5.87081548e-32] [-3.89474440e-10 -2.34832619e-32 2.28961804e-31] [ 3.89474440e-10 1.11545494e-31 2.93540774e-31] [ 4.69665238e-32 3.89474440e-10 -4.21141228e-29] [-5.87081548e-32 -3.89474440e-10 4.22608931e-29] [-5.87081548e-32 -3.89474440e-10 4.19614816e-29] [-1.10613832e-43 3.89474440e-10 -4.19849648e-29] [ 1.17416310e-32 -4.19673524e-29 3.89474440e-10] [ 9.98038632e-32 4.20906395e-29 -3.89474440e-10] [ 7.04497858e-32 4.21376060e-29 -3.89474440e-10] [-5.21034874e-32 -4.20554146e-29 3.89474440e-10] [-1.11545494e-31 3.89474440e-10 -4.23636324e-29] [-1.02739271e-31 -3.89474440e-10 4.20495438e-29] [ 1.29157941e-31 -3.89474440e-10 4.22961180e-29] [-9.39330477e-32 3.89474440e-10 -4.22550223e-29] [ 3.89474440e-10 4.10957084e-32 -1.70253649e-31] [-3.89474440e-10 1.05674679e-31 -1.17416310e-32] [-3.89474440e-10 1.05674679e-31 -5.87081548e-32] [ 3.89474440e-10 -3.40507298e-31 -1.94837689e-31] [ 4.69665238e-32 4.19262567e-29 -3.89474440e-10] [-9.39330477e-32 -4.22711671e-29 3.89474440e-10] [-8.21914167e-32 -4.22432807e-29 3.89474440e-10] [ 2.34832619e-32 4.19203858e-29 -3.89474440e-10] [ 3.89474440e-10 1.10077790e-33 5.87081548e-33] [-3.89474440e-10 -1.70253649e-31 -1.17416310e-32] [-8.65945283e-32 3.89474440e-10 -4.20554146e-29] [ 1.52641202e-31 -3.89474440e-10 4.21082519e-29] [-5.87081548e-33 -4.21021977e-29 3.89474440e-10] [ 2.31897211e-31 4.22873118e-29 -3.89474440e-10] [ 1.05674679e-31 3.89474440e-10 -4.23900511e-29] [ 7.04497858e-32 -3.89474440e-10 4.20201897e-29] [-3.89474440e-10 -8.80622322e-33 -2.64186697e-32] [ 3.89474440e-10 -2.11349357e-31 1.40899572e-31] [ 5.87081548e-32 -4.19614816e-29 3.89474440e-10] [ 2.11349357e-31 4.21845725e-29 -3.89474440e-10] [ 3.89474440e-10 -1.17416310e-31 1.17416310e-31] [-3.89474440e-10 8.21914167e-32 -2.34832619e-31] [-9.09976399e-32 -3.89474440e-10 4.20554146e-29] [-9.39330477e-32 3.89474440e-10 -4.20436730e-29] [-3.89474440e-10 2.45840398e-32 -4.10957084e-32] [ 3.89474440e-10 4.10957084e-32 2.86385718e-31] [ 1.52641202e-31 4.22843764e-29 -3.89474440e-10] [ 3.81603006e-32 -4.21053165e-29 3.89474440e-10] [ 1.58512018e-31 3.89474440e-10 -4.20348667e-29] [ 3.52248929e-32 -3.89474440e-10 4.18484684e-29] [-4.69665238e-32 -4.22080558e-29 3.89474440e-10] [-1.05674679e-31 4.21273321e-29 -3.89474440e-10]] stress = [ 1.03678435e-10 1.03678435e-10 1.03678435e-10 1.36164855e-26 -6.28855372e-35 -3.80758153e-51] energy per atom = -4.93890734140438 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "NiTi2" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.