element(s):
['Mo', 'Ni']
AFLOW prototype label:
AB4_tI10_87_a_h
Parameter names:
['a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6931', '0.62094465', '0.40159241', '0.80168077']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Mo', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.40159241 0.80168077 0. ]]
spacegroup = 87
cell = [[5.6931, 0, 0], [0, 5.6931, 0], [0, 0, 3.5351]]
=========================================
Step Time Energy fmax
BFGS: 0 16:06:51 -182.210240 21.386399
BFGS: 1 16:06:51 -190.769287 14.219686
BFGS: 2 16:06:51 -193.761604 9.701766
BFGS: 3 16:06:51 -195.594096 6.729917
BFGS: 4 16:06:51 -196.471465 4.176843
BFGS: 5 16:06:51 -196.961430 2.077027
BFGS: 6 16:06:51 -197.108820 0.716881
BFGS: 7 16:06:52 -197.127419 1.021521
BFGS: 8 16:06:52 -197.192178 1.747524
BFGS: 9 16:06:52 -197.255621 2.289128
BFGS: 10 16:06:52 -197.320295 2.804793
BFGS: 11 16:06:52 -197.378500 3.367438
BFGS: 12 16:06:52 -197.403023 2.486218
BFGS: 13 16:06:52 -197.551293 2.250319
BFGS: 14 16:06:52 -197.687843 2.516290
BFGS: 15 16:06:52 -197.834018 3.556269
BFGS: 16 16:06:52 -198.019827 2.457563
BFGS: 17 16:06:52 -198.192148 2.233808
BFGS: 18 16:06:52 -198.354184 2.115024
BFGS: 19 16:06:52 -198.515661 2.032608
BFGS: 20 16:06:52 -198.677470 1.953284
BFGS: 21 16:06:52 -198.839370 1.869475
BFGS: 22 16:06:52 -199.000973 2.060159
BFGS: 23 16:06:52 -199.161902 2.364719
BFGS: 24 16:06:52 -199.321932 2.674793
BFGS: 25 16:06:52 -199.480814 2.980198
BFGS: 26 16:06:52 -199.637645 3.289762
BFGS: 27 16:06:52 -199.792068 3.604460
BFGS: 28 16:06:52 -199.944231 3.932368
BFGS: 29 16:06:52 -200.093535 4.301424
BFGS: 30 16:06:52 -200.238441 4.766762
BFGS: 31 16:06:52 -200.379908 5.230555
BFGS: 32 16:06:52 -200.517257 5.693898
BFGS: 33 16:06:52 -200.649043 6.167303
BFGS: 34 16:06:52 -200.775162 6.653857
BFGS: 35 16:06:52 -200.894694 7.139035
BFGS: 36 16:06:52 -201.007506 7.622263
BFGS: 37 16:06:52 -201.113833 8.100597
BFGS: 38 16:06:52 -201.215245 8.560511
BFGS: 39 16:06:52 -201.311527 8.998482
BFGS: 40 16:06:52 -201.406495 9.411355
BFGS: 41 16:06:52 -201.503834 9.781689
BFGS: 42 16:06:52 -201.610224 10.097898
BFGS: 43 16:06:52 -201.735767 10.314155
BFGS: 44 16:06:52 -201.895369 10.395130
BFGS: 45 16:06:53 -202.106589 10.284396
BFGS: 46 16:06:53 -202.393458 9.881244
BFGS: 47 16:06:53 -202.805784 9.009644
BFGS: 48 16:06:53 -203.309398 7.598539
BFGS: 49 16:06:53 -203.888383 5.513878
BFGS: 50 16:06:53 -204.476498 1.941285
BFGS: 51 16:06:53 -204.588198 0.402583
BFGS: 52 16:06:53 -204.603246 0.160166
BFGS: 53 16:06:53 -204.605648 0.056596
BFGS: 54 16:06:53 -204.605801 0.017489
BFGS: 55 16:06:53 -204.605805 0.003200
BFGS: 56 16:06:53 -204.605805 0.000212
BFGS: 57 16:06:53 -204.605805 0.000029
BFGS: 58 16:06:53 -204.605805 0.000001
BFGS: 59 16:06:53 -204.605805 0.000000
BFGS: 60 16:06:53 -204.605805 0.000000
Minimization converged after 60 steps.
Maximum force component: 3.1443833571715373e-10 eV/Angstrom
Maximum stress component: 9.856617604401948e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[3.79915172e-01 8.30281021e-01 1.06037963e-32]
[6.20084828e-01 1.69718979e-01 3.97642361e-33]
[1.69718979e-01 3.79915172e-01 5.30189815e-33]
[8.30281021e-01 6.20084828e-01 7.42265741e-33]
[8.79915172e-01 3.30281021e-01 5.00000000e-01]
[1.20084828e-01 6.69718979e-01 5.00000000e-01]
[6.69718979e-01 8.79915172e-01 5.00000000e-01]
[3.30281021e-01 1.20084828e-01 5.00000000e-01]]
cellpar = Cell([[6.442081967978886, 2.97587937928201e-17, -1.9398240979336984e-31], [-2.97587937928201e-17, 6.442081967978885, -4.032803469344813e-17], [-2.5899364182618347e-32, -2.7601606787024344e-17, 2.906023298265968]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.23093691e-10 -3.14438336e-10 1.96841334e-27]
[-2.23093691e-10 3.14438336e-10 -1.96841334e-27]
[ 3.14438336e-10 2.23093691e-10 -1.39658734e-27]
[-3.14438336e-10 -2.23093691e-10 1.39658734e-27]
[ 2.23093691e-10 -3.14438336e-10 1.96841334e-27]
[-2.23093691e-10 3.14438336e-10 -1.96841334e-27]
[ 3.14438336e-10 2.23093691e-10 -1.39658734e-27]
[-3.14438336e-10 -2.23093691e-10 1.39658734e-27]]
stress = [ 9.85661760e-11 9.85661760e-11 -4.74719620e-11 -8.56554791e-27
-5.26726427e-33 -5.20656276e-44]
energy per atom = -20.460580497468676
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0