element(s):
['Ni', '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:
['11.5044', '0.20727689', '0.8081015']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ti', 'Ti']
representative atom coordinates = [[0.33227689 0.33227689 0.33227689]
[0.125 0.125 0.125 ]
[0.3168985 0. 0. ]]
spacegroup = 227
cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]]
=========================================
Step Time Energy fmax
BFGS: 0 15:40:30 -457.622480 0.564462
BFGS: 1 15:40:30 -457.860801 0.496754
BFGS: 2 15:40:30 -458.717438 0.248605
BFGS: 3 15:40:31 -458.782017 0.241363
BFGS: 4 15:40:31 -458.785389 0.239062
BFGS: 5 15:40:31 -458.794378 0.231975
BFGS: 6 15:40:31 -458.814446 0.214750
BFGS: 7 15:40:31 -458.836566 0.197324
BFGS: 8 15:40:32 -458.860352 0.180469
BFGS: 9 15:40:32 -458.885085 0.163981
BFGS: 10 15:40:32 -458.909871 0.147734
BFGS: 11 15:40:32 -458.933871 0.131630
BFGS: 12 15:40:32 -458.956388 0.115635
BFGS: 13 15:40:32 -458.976878 0.099604
BFGS: 14 15:40:32 -458.994994 0.083582
BFGS: 15 15:40:32 -459.010509 0.071714
BFGS: 16 15:40:32 -459.023308 0.063852
BFGS: 17 15:40:33 -459.033353 0.054344
BFGS: 18 15:40:33 -459.040675 0.042886
BFGS: 19 15:40:33 -459.045394 0.037390
BFGS: 20 15:40:33 -459.047609 0.033990
BFGS: 21 15:40:33 -459.049172 0.024690
BFGS: 22 15:40:33 -459.050683 0.007129
BFGS: 23 15:40:33 -459.050967 0.001818
BFGS: 24 15:40:33 -459.050991 0.000255
BFGS: 25 15:40:33 -459.050991 0.000030
BFGS: 26 15:40:33 -459.050991 0.000002
BFGS: 27 15:40:33 -459.050991 0.000001
BFGS: 28 15:40:33 -459.050991 0.000000
BFGS: 29 15:40:33 -459.050991 0.000000
BFGS: 30 15:40:34 -459.050991 0.000000
Minimization converged after 30 steps.
Maximum force component: 1.6309875134345021e-09 eV/Angstrom
Maximum stress component: 1.9531254245801313e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', '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 = [[3.35984275e-01 3.35984275e-01 3.35984275e-01]
[6.64015725e-01 1.64015725e-01 8.35984275e-01]
[1.64015725e-01 8.35984275e-01 6.64015725e-01]
[8.35984275e-01 6.64015725e-01 1.64015725e-01]
[8.59842752e-02 5.85984275e-01 4.14015725e-01]
[9.14015725e-01 9.14015725e-01 9.14015725e-01]
[5.85984275e-01 4.14015725e-01 8.59842752e-02]
[4.14015725e-01 8.59842752e-02 5.85984275e-01]
[5.85984275e-01 8.59842752e-02 4.14015725e-01]
[8.59842752e-02 4.14015725e-01 5.85984275e-01]
[4.14015725e-01 5.85984275e-01 8.59842752e-02]
[1.64015725e-01 6.64015725e-01 8.35984275e-01]
[6.64015725e-01 8.35984275e-01 1.64015725e-01]
[8.35984275e-01 1.64015725e-01 6.64015725e-01]
[3.35984275e-01 8.35984275e-01 8.35984275e-01]
[6.64015725e-01 6.64015725e-01 3.35984275e-01]
[1.64015725e-01 3.35984275e-01 1.64015725e-01]
[8.59842752e-02 8.59842752e-02 9.14015725e-01]
[9.14015725e-01 4.14015725e-01 4.14015725e-01]
[5.85984275e-01 9.14015725e-01 5.85984275e-01]
[5.85984275e-01 5.85984275e-01 9.14015725e-01]
[8.59842752e-02 9.14015725e-01 8.59842752e-02]
[1.64015725e-01 1.64015725e-01 3.35984275e-01]
[6.64015725e-01 3.35984275e-01 6.64015725e-01]
[8.35984275e-01 3.35984275e-01 8.35984275e-01]
[3.35984275e-01 6.64015725e-01 6.64015725e-01]
[4.14015725e-01 9.14015725e-01 4.14015725e-01]
[9.14015725e-01 8.59842752e-02 8.59842752e-02]
[9.14015725e-01 5.85984275e-01 5.85984275e-01]
[3.35984275e-01 1.64015725e-01 1.64015725e-01]
[8.35984275e-01 8.35984275e-01 3.35984275e-01]
[4.14015725e-01 4.14015725e-01 9.14015725e-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]
[3.12485693e-01 2.31610102e-16 2.31610102e-16]
[6.87514307e-01 5.00000000e-01 5.00000000e-01]
[1.87514307e-01 5.00000000e-01 2.31610102e-16]
[8.12485693e-01 2.31610102e-16 5.00000000e-01]
[7.72033674e-17 3.12485693e-01 2.31610102e-16]
[5.00000000e-01 6.87514307e-01 5.00000000e-01]
[7.72033674e-17 1.87514307e-01 5.00000000e-01]
[5.00000000e-01 8.12485693e-01 2.31610102e-16]
[7.72033674e-17 2.31610102e-16 3.12485693e-01]
[5.00000000e-01 5.00000000e-01 6.87514307e-01]
[5.00000000e-01 2.31610102e-16 1.87514307e-01]
[7.72033674e-17 5.00000000e-01 8.12485693e-01]
[7.50000000e-01 5.62485693e-01 7.50000000e-01]
[2.50000000e-01 9.37514307e-01 2.50000000e-01]
[2.50000000e-01 4.37514307e-01 7.50000000e-01]
[7.50000000e-01 6.24856935e-02 2.50000000e-01]
[6.24856935e-02 2.50000000e-01 7.50000000e-01]
[4.37514307e-01 7.50000000e-01 2.50000000e-01]
[9.37514307e-01 2.50000000e-01 2.50000000e-01]
[5.62485693e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 4.37514307e-01]
[2.50000000e-01 7.50000000e-01 6.24856935e-02]
[7.50000000e-01 7.50000000e-01 5.62485693e-01]
[2.50000000e-01 2.50000000e-01 9.37514307e-01]
[6.24856935e-02 7.50000000e-01 2.50000000e-01]
[4.37514307e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 6.24856935e-02 7.50000000e-01]
[7.50000000e-01 4.37514307e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 6.24856935e-02]
[2.50000000e-01 7.50000000e-01 4.37514307e-01]
[7.72033674e-17 8.12485693e-01 5.00000000e-01]
[5.00000000e-01 1.87514307e-01 2.31610102e-16]
[1.87514307e-01 2.31610102e-16 5.00000000e-01]
[8.12485693e-01 5.00000000e-01 2.31610102e-16]
[5.00000000e-01 2.31610102e-16 8.12485693e-01]
[7.72033674e-17 5.00000000e-01 1.87514307e-01]
[3.12485693e-01 5.00000000e-01 5.00000000e-01]
[6.87514307e-01 2.31610102e-16 2.31610102e-16]
[7.72033674e-17 6.87514307e-01 2.31610102e-16]
[5.00000000e-01 3.12485693e-01 5.00000000e-01]
[9.37514307e-01 7.50000000e-01 7.50000000e-01]
[5.62485693e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 9.37514307e-01]
[2.50000000e-01 2.50000000e-01 5.62485693e-01]
[2.50000000e-01 5.62485693e-01 2.50000000e-01]
[7.50000000e-01 9.37514307e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 3.12485693e-01]
[7.72033674e-17 2.31610102e-16 6.87514307e-01]]
cellpar = Cell([[11.411990087552127, -4.8466884231164714e-33, -5.647721825761337e-33], [5.21266340130321e-33, 11.411990087552127, -4.606470442302394e-18], [1.1890569865680018e-32, -4.6064704423024e-18, 11.411990087552127]])
forces = [[ 1.63098751e-09 1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 1.63098751e-09 1.63098751e-09]
[ 1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[ 1.63098751e-09 1.63098751e-09 1.63098751e-09]
[-1.63098751e-09 -1.63098751e-09 -1.63098751e-09]
[-1.93412502e-31 1.75829547e-31 4.68878793e-32]
[ 4.45434854e-31 4.68878793e-32 -4.68878793e-32]
[-9.96367436e-32 4.68878793e-32 -1.01101990e-31]
[-4.68878793e-32 -1.99273487e-31 8.20537888e-32]
[-2.54952844e-31 8.20537888e-32 1.40663638e-31]
[-1.40663638e-31 -1.55316100e-31 4.92322733e-31]
[-4.68878793e-32 3.75103035e-31 -1.75829547e-32]
[-8.05885426e-32 -5.86098492e-33 -1.05497728e-31]
[-1.52385608e-31 -9.37757587e-32 9.37757587e-32]
[ 3.51659095e-32 2.34439397e-31 -4.92322733e-31]
[ 5.15034049e-31 -4.68878793e-32 -9.37757587e-32]
[-1.17219698e-31 -2.34439397e-32 2.69605306e-31]
[-1.17219698e-31 2.40300382e-31 1.05497728e-31]
[-2.54952844e-31 -6.44708341e-32 -4.68878793e-32]
[ 5.27488642e-32 1.87551517e-31 5.04044703e-31]
[-2.34439397e-32 -5.86098492e-33 2.36579716e-51]
[-1.03742353e-09 -4.68878793e-32 -1.14472362e-33]
[ 1.03742353e-09 7.61928039e-32 -5.13414385e-43]
[ 1.03742353e-09 2.34439397e-32 9.37757587e-32]
[-1.03742353e-09 2.34439397e-32 5.86098492e-33]
[ 5.86098492e-33 -1.03742353e-09 4.18775468e-28]
[ 8.42516582e-32 1.03742353e-09 -4.18728580e-28]
[ 4.10268944e-32 1.03742353e-09 -4.18686638e-28]
[ 1.17219698e-32 -1.03742353e-09 4.18746163e-28]
[ 1.84987336e-32 4.18716858e-28 -1.03742353e-09]
[ 1.17219698e-32 -4.18746163e-28 1.03742353e-09]
[ 1.75829547e-32 -4.18722719e-28 1.03742353e-09]
[ 1.17219698e-32 4.18787190e-28 -1.03742353e-09]
[-7.75664722e-32 -1.03742353e-09 4.18737372e-28]
[-7.17970652e-32 1.03742353e-09 -4.18820891e-28]
[ 1.17219698e-32 1.03742353e-09 -4.18787190e-28]
[ 4.24921406e-32 -1.03742353e-09 4.18828217e-28]
[-1.03742353e-09 1.17219698e-32 -1.75829547e-32]
[ 1.03742353e-09 -3.07701708e-32 1.26011176e-31]
[ 1.03742353e-09 -5.86098492e-33 7.32623114e-33]
[-1.03742353e-09 -6.44708341e-32 -8.49842813e-32]
[ 1.17219698e-32 -4.18769607e-28 1.03742353e-09]
[ 3.07701708e-32 4.18749094e-28 -1.03742353e-09]
[ 4.39573869e-33 4.18734716e-28 -1.03742353e-09]
[ 8.79147737e-33 -4.18740302e-28 1.03742353e-09]
[-1.03742353e-09 5.86098492e-33 -3.51659095e-32]
[ 1.03742353e-09 -1.17219698e-32 -4.83531256e-32]
[-3.80964020e-32 -1.03742353e-09 4.18719789e-28]
[-9.81714973e-32 1.03742353e-09 -4.18831880e-28]
[-3.07701708e-32 4.18734441e-28 -1.03742353e-09]
[ 2.93049246e-33 -4.18878035e-28 1.03742353e-09]
[-9.15778894e-34 -1.03742353e-09 4.18753490e-28]
[-2.05134472e-32 1.03742353e-09 -4.18797447e-28]
[ 1.03742353e-09 4.68878793e-32 4.10268944e-32]
[-1.03742353e-09 -8.79147737e-33 -8.79147737e-32]
[ 4.39573869e-33 4.18722719e-28 -1.03742353e-09]
[ 4.68878793e-32 -4.18775468e-28 1.03742353e-09]
[-1.03742353e-09 -2.76565226e-32 1.17219698e-32]
[ 1.03742353e-09 1.75829547e-32 -1.17219698e-32]
[ 5.86098492e-33 1.03742353e-09 -4.18816495e-28]
[-4.10268944e-32 -1.03742353e-09 4.18719789e-28]
[ 1.03742353e-09 -7.32623115e-33 -4.68878793e-32]
[-1.03742353e-09 1.75829547e-32 6.59360803e-33]
[ 1.08092952e-42 -4.18734441e-28 1.03742353e-09]
[-4.39573869e-33 4.18734441e-28 -1.03742353e-09]
[-1.75829547e-32 -1.03742353e-09 4.18828217e-28]
[ 2.63744321e-32 1.03742353e-09 -4.18743233e-28]
[-2.05134472e-32 4.18775468e-28 -1.03742353e-09]
[ 3.22354170e-32 -4.18752024e-28 1.03742353e-09]]
stress = [-1.95312542e-11 -1.95312542e-11 -1.95312542e-11 -3.96731972e-29
3.15483342e-35 -3.75137238e-51]
energy per atom = -4.7817811579342235
===============================================
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.