element(s):
['Pd', 'Ti']
AFLOW prototype label:
A2B_oI6_71_e_a
Parameter names:
['a', 'b/a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.6976', '0.38747471', '0.36961921', '0.34142748']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Pd', 'Ti']
representative atom coordinates = [[0.34142748 0. 0. ]
[0. 0. 0. ]]
spacegroup = 71
cell = [[8.6976, 0, 0], [0, 3.2148, 0], [0, 0, 3.3701]]
=========================================
Step Time Energy fmax
BFGS: 0 15:52:12 -25.433490 1.142439
BFGS: 1 15:52:12 -25.514949 0.913778
BFGS: 2 15:52:13 -25.662953 0.337024
BFGS: 3 15:52:13 -25.684802 0.234985
BFGS: 4 15:52:13 -25.686041 0.209257
BFGS: 5 15:52:13 -25.687796 0.165092
BFGS: 6 15:52:14 -25.690351 0.122014
BFGS: 7 15:52:14 -25.692655 0.169318
BFGS: 8 15:52:14 -25.694318 0.183885
BFGS: 9 15:52:14 -25.695848 0.176331
BFGS: 10 15:52:14 -25.698501 0.151639
BFGS: 11 15:52:15 -25.703735 0.163375
BFGS: 12 15:52:15 -25.708918 0.166749
BFGS: 13 15:52:15 -25.713873 0.140452
BFGS: 14 15:52:15 -25.717831 0.092219
BFGS: 15 15:52:16 -25.719892 0.025242
BFGS: 16 15:52:16 -25.720012 0.005220
BFGS: 17 15:52:16 -25.720019 0.002783
BFGS: 18 15:52:16 -25.720020 0.001886
BFGS: 19 15:52:17 -25.720020 0.001951
BFGS: 20 15:52:17 -25.720021 0.002571
BFGS: 21 15:52:17 -25.720021 0.003215
BFGS: 22 15:52:17 -25.720024 0.004644
BFGS: 23 15:52:18 -25.720030 0.007190
BFGS: 24 15:52:18 -25.720053 0.013621
BFGS: 25 15:52:18 -25.720163 0.036224
BFGS: 26 15:52:18 -25.720264 0.059866
BFGS: 27 15:52:18 -25.721167 0.060327
BFGS: 28 15:52:19 -25.721265 0.119731
BFGS: 29 15:52:19 -25.723603 0.109516
BFGS: 30 15:52:19 -25.726049 0.108360
BFGS: 31 15:52:19 -25.728885 0.111605
BFGS: 32 15:52:19 -25.732243 0.117211
BFGS: 33 15:52:19 -25.736195 0.123813
BFGS: 34 15:52:19 -25.740762 0.130492
BFGS: 35 15:52:19 -25.745924 0.136574
BFGS: 36 15:52:19 -25.751608 0.141517
BFGS: 37 15:52:19 -25.757699 0.144860
BFGS: 38 15:52:19 -25.764039 0.146212
BFGS: 39 15:52:19 -25.770443 0.145260
BFGS: 40 15:52:20 -25.776708 0.141681
BFGS: 41 15:52:20 -25.782643 0.135008
BFGS: 42 15:52:20 -25.788054 0.124876
BFGS: 43 15:52:20 -25.792755 0.110937
BFGS: 44 15:52:20 -25.796566 0.092843
BFGS: 45 15:52:21 -25.799310 0.070218
BFGS: 46 15:52:21 -25.800811 0.042594
BFGS: 47 15:52:21 -25.801046 0.024010
BFGS: 48 15:52:21 -25.801065 0.024243
BFGS: 49 15:52:22 -25.801148 0.016498
BFGS: 50 15:52:22 -25.801176 0.007133
BFGS: 51 15:52:22 -25.801184 0.000784
BFGS: 52 15:52:22 -25.801184 0.000119
BFGS: 53 15:52:22 -25.801184 0.000013
BFGS: 54 15:52:22 -25.801184 0.000000
BFGS: 55 15:52:22 -25.801184 0.000000
Minimization converged after 55 steps.
Maximum force component: 5.436069294810266e-09 eV/Angstrom
Maximum stress component: 1.7724229659369025e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti']
basis = [[3.31852845e-01 0.00000000e+00 3.94728782e-31]
[6.68147155e-01 3.84846911e-33 6.74018161e-17]
[8.31852845e-01 5.00000000e-01 5.00000000e-01]
[1.68147155e-01 5.00000000e-01 5.00000000e-01]
[2.04235288e-16 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[8.494689417666637, -1.2278439752768631e-31, -5.60746141824659e-15], [0.0, 2.8328475670769113, 7.246094198470843e-17], [0.0, 7.563859302504944e-17, 3.9969768690756604]])
forces = [[ 5.43606929e-09 -7.85743257e-41 -3.58842417e-24]
[-5.43606929e-09 7.85743257e-41 3.58842417e-24]
[ 5.43606929e-09 -7.85743257e-41 -3.58842417e-24]
[-5.43606929e-09 7.85743257e-41 3.58842417e-24]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.18904692e-10 -1.77242297e-10 -2.71240070e-11 -1.70092688e-35
0.00000000e+00 0.00000000e+00]
energy per atom = -4.300197340283683
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0