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 14:08:10 -473.726861 0.278413
BFGS: 1 14:08:11 -473.768995 0.259054
BFGS: 2 14:08:11 -473.912015 0.240278
BFGS: 3 14:08:12 -473.914789 0.238246
BFGS: 4 14:08:13 -473.942296 0.216818
BFGS: 5 14:08:14 -473.967334 0.195945
BFGS: 6 14:08:14 -473.991887 0.175440
BFGS: 7 14:08:15 -474.015893 0.155238
BFGS: 8 14:08:16 -474.038881 0.135316
BFGS: 9 14:08:17 -474.060303 0.115669
BFGS: 10 14:08:18 -474.079654 0.096298
BFGS: 11 14:08:18 -474.096507 0.077213
BFGS: 12 14:08:19 -474.110526 0.058428
BFGS: 13 14:08:19 -474.121455 0.039970
BFGS: 14 14:08:19 -474.129103 0.032075
BFGS: 15 14:08:20 -474.133329 0.023100
BFGS: 16 14:08:20 -474.134273 0.015400
BFGS: 17 14:08:21 -474.134536 0.011549
BFGS: 18 14:08:21 -474.135023 0.005507
BFGS: 19 14:08:21 -474.135092 0.002312
BFGS: 20 14:08:22 -474.135103 0.000674
BFGS: 21 14:08:23 -474.135104 0.000253
BFGS: 22 14:08:24 -474.135105 0.000072
BFGS: 23 14:08:24 -474.135105 0.000013
BFGS: 24 14:08:25 -474.135105 0.000001
BFGS: 25 14:08:26 -474.135105 0.000000
BFGS: 26 14:08:27 -474.135105 0.000000
Minimization converged after 26 steps.
Maximum force component: 5.25066206471452e-10 eV/Angstrom
Maximum stress component: 1.0367836124150122e-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, 1.6402952880643053e-32, 5.798300156385816e-33], [-2.833250637164108e-34, 11.431131290497117, 1.186963863250217e-18], [4.083149599270837e-33, 1.1869638632502223e-18, 11.431131290497117]])
forces = [[-5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[-5.25066206e-10 5.25066206e-10 5.25066206e-10]
[-5.25066206e-10 -5.25066206e-10 -5.25066206e-10]
[ 5.25066206e-10 5.25066206e-10 5.25066206e-10]
[ 5.28373393e-32 1.17416310e-31 1.64382833e-31]
[-4.69665238e-32 -9.39330477e-32 1.87866095e-31]
[-9.39330477e-32 9.39330477e-32 9.39330477e-32]
[-8.80622322e-33 9.39330477e-32 -2.11349357e-31]
[-9.39330477e-32 7.31522959e-51 7.04497858e-32]
[ 2.00708504e-31 -2.81799143e-31 1.29157941e-31]
[ 8.80622322e-32 -1.64382833e-31 -1.87866095e-31]
[-5.28373393e-32 1.40899572e-31 1.64382833e-31]
[ 6.04629475e-65 -7.04497858e-32 1.64382833e-31]
[-2.12848198e-65 -7.19174896e-32 -6.45789703e-32]
[ 4.69665238e-32 -2.81799143e-31 1.40899572e-31]
[-2.71525216e-31 -7.06332487e-32 -4.69665238e-32]
[-2.86202255e-32 1.64382833e-31 2.23090988e-31]
[ 1.87866095e-31 -1.05674679e-31 -2.34832619e-31]
[-1.58512018e-31 -2.34832619e-32 -7.04497858e-32]
[ 9.98038632e-32 2.34832619e-31 -4.69665238e-32]
[ 3.89472114e-10 1.17416310e-32 1.99607726e-31]
[-3.89472114e-10 -1.20351717e-31 8.21914167e-32]
[-3.89472114e-10 1.40899572e-31 5.28373393e-32]
[ 3.89472114e-10 -2.34832619e-32 -8.21914167e-32]
[ 2.34832619e-32 3.89472114e-10 4.04295160e-29]
[ 4.69665238e-32 -3.89472114e-10 -4.04999658e-29]
[ 9.39330477e-32 -3.89472114e-10 -4.05234491e-29]
[ 2.34832619e-32 3.89472114e-10 4.03825495e-29]
[-3.52248929e-32 4.04764825e-29 3.89472114e-10]
[-1.76124464e-32 -4.04588701e-29 -3.89472114e-10]
[ 6.45789703e-32 -4.04177744e-29 -3.89472114e-10]
[-4.69665238e-32 4.05117074e-29 3.89472114e-10]
[-5.87081548e-32 3.89472114e-10 4.04529993e-29]
[-6.45789703e-32 -3.89472114e-10 -4.04770329e-29]
[ 2.93540774e-33 -3.89472114e-10 -4.05205136e-29]
[ 3.52248929e-32 3.89472114e-10 4.03825495e-29]
[ 3.89472114e-10 1.61447426e-32 -2.93540774e-32]
[-3.89472114e-10 2.34832619e-32 -8.21914167e-32]
[-3.89472114e-10 -5.58867940e-43 -4.69665238e-32]
[ 3.89472114e-10 -4.03618564e-33 -8.36591206e-32]
[ 4.10957084e-32 -4.04882242e-29 -3.89472114e-10]
[ 4.69665238e-32 4.04970304e-29 3.89472114e-10]
[ 1.17416310e-31 4.04691440e-29 3.89472114e-10]
[-2.34832619e-32 -4.05234491e-29 -3.89472114e-10]
[ 3.89472114e-10 1.76124464e-32 2.05478542e-32]
[-3.89472114e-10 5.87081548e-32 8.21914167e-32]
[-1.17416310e-32 3.89472114e-10 4.05586739e-29]
[-5.87081548e-33 -3.89472114e-10 -4.04353868e-29]
[ 9.39330477e-32 4.04728133e-29 3.89472114e-10]
[-1.17416310e-32 -4.04529993e-29 -3.89472114e-10]
[-9.65321881e-45 3.89472114e-10 4.05175782e-29]
[ 4.69665238e-32 -3.89472114e-10 -4.03531954e-29]
[-3.89472114e-10 1.23287125e-31 2.05478542e-32]
[ 3.89472114e-10 -2.34832619e-32 4.69665238e-32]
[ 1.39117719e-43 4.04295160e-29 3.89472114e-10]
[-7.04497858e-32 -4.04412576e-29 -3.89472114e-10]
[ 3.89472114e-10 5.58867943e-43 7.04497858e-32]
[-3.89472114e-10 1.17416310e-31 -2.93540774e-33]
[ 4.69665238e-32 -3.89472114e-10 -4.04295160e-29]
[ 9.98038632e-32 3.89472114e-10 4.05528031e-29]
[-3.89472114e-10 -5.87081548e-32 -1.23287125e-31]
[ 3.89472114e-10 4.69665238e-32 -4.03618564e-33]
[ 5.57727471e-32 -4.04177744e-29 -3.89472114e-10]
[-7.63206012e-32 4.04529993e-29 3.89472114e-10]
[-5.87081548e-32 3.89472114e-10 4.04764825e-29]
[-5.87081548e-32 -3.89472114e-10 -4.04999658e-29]
[-8.21914167e-32 4.05117074e-29 3.89472114e-10]
[ 4.10957084e-32 -4.04882242e-29 -3.89472114e-10]]
stress = [ 1.03678361e-10 1.03678361e-10 1.03678361e-10 1.94160498e-26
0.00000000e+00 -2.97980649e-60]
energy per atom = -4.93890734140438
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0