element(s):
['Fe', 'Ti']
AFLOW prototype label:
A2B_oC24_63_acg_f
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0729', '1.7268821', '1.6082911', '0.83414724', '0.33486069', '0.060698188', '0.75214904', '0.58621228']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.83414724 0.25 ]
[0.25214904 0.08621228 0.25 ]
[0. 0.33486069 0.06069819]]
spacegroup = 63
cell = [[5.0729, 0, 0], [0, 8.7603, 0], [0, 0, 8.1587]]
=========================================
Step Time Energy fmax
BFGS: 0 14:11:27 -106.025343 2.163798
BFGS: 1 14:11:27 -106.249075 2.134746
BFGS: 2 14:11:27 -106.583973 2.083778
BFGS: 3 14:11:27 -106.895185 2.029201
BFGS: 4 14:11:27 -107.188094 1.972002
BFGS: 5 14:11:27 -107.466366 1.912831
BFGS: 6 14:11:27 -107.732544 1.852114
BFGS: 7 14:11:27 -107.988389 1.790128
BFGS: 8 14:11:28 -108.235104 1.727039
BFGS: 9 14:11:28 -108.473469 1.668495
BFGS: 10 14:11:28 -108.703947 1.611819
BFGS: 11 14:11:28 -108.926753 1.552365
BFGS: 12 14:11:28 -109.141905 1.490192
BFGS: 13 14:11:28 -109.349266 1.425346
BFGS: 14 14:11:28 -109.548580 1.357857
BFGS: 15 14:11:28 -109.739496 1.287745
BFGS: 16 14:11:28 -109.921588 1.215024
BFGS: 17 14:11:28 -110.094380 1.139700
BFGS: 18 14:11:28 -110.257356 1.061774
BFGS: 19 14:11:28 -110.409977 0.981243
BFGS: 20 14:11:28 -110.551685 0.898101
BFGS: 21 14:11:28 -110.681917 0.812339
BFGS: 22 14:11:28 -110.800107 0.723945
BFGS: 23 14:11:28 -110.905690 0.633887
BFGS: 24 14:11:28 -110.998104 0.547269
BFGS: 25 14:11:28 -111.076795 0.458401
BFGS: 26 14:11:28 -111.141213 0.367217
BFGS: 27 14:11:28 -111.190814 0.273670
BFGS: 28 14:11:28 -111.225064 0.177750
BFGS: 29 14:11:28 -111.243445 0.079544
BFGS: 30 14:11:28 -111.246716 0.036454
BFGS: 31 14:11:28 -111.246832 0.035393
BFGS: 32 14:11:28 -111.247382 0.027288
BFGS: 33 14:11:28 -111.247442 0.026368
BFGS: 34 14:11:28 -111.247835 0.020022
BFGS: 35 14:11:28 -111.247923 0.018988
BFGS: 36 14:11:28 -111.247998 0.018273
BFGS: 37 14:11:28 -111.248064 0.017036
BFGS: 38 14:11:28 -111.248143 0.014376
BFGS: 39 14:11:28 -111.248197 0.011617
BFGS: 40 14:11:28 -111.248243 0.017359
BFGS: 41 14:11:28 -111.248302 0.020813
BFGS: 42 14:11:28 -111.248376 0.018473
BFGS: 43 14:11:28 -111.248429 0.009814
BFGS: 44 14:11:28 -111.248445 0.003209
BFGS: 45 14:11:28 -111.248448 0.002199
BFGS: 46 14:11:28 -111.248449 0.001522
BFGS: 47 14:11:28 -111.248450 0.000789
BFGS: 48 14:11:28 -111.248450 0.000416
BFGS: 49 14:11:28 -111.248450 0.000340
BFGS: 50 14:11:28 -111.248450 0.000321
BFGS: 51 14:11:29 -111.248450 0.000305
BFGS: 52 14:11:29 -111.248450 0.000287
BFGS: 53 14:11:29 -111.248450 0.000270
BFGS: 54 14:11:29 -111.248450 0.000247
BFGS: 55 14:11:29 -111.248450 0.000221
BFGS: 56 14:11:29 -111.248450 0.000200
BFGS: 57 14:11:29 -111.248450 0.000137
BFGS: 58 14:11:29 -111.248450 0.000052
BFGS: 59 14:11:29 -111.248450 0.000007
BFGS: 60 14:11:29 -111.248450 0.000001
BFGS: 61 14:11:29 -111.248450 0.000000
BFGS: 62 14:11:29 -111.248450 0.000000
BFGS: 63 14:11:29 -111.248450 0.000000
Minimization converged after 63 steps.
Maximum force component: 4.474790274433538e-09 eV/Angstrom
Maximum stress component: 2.1005567897237572e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 8.28667047e-01 2.50000000e-01]
[0.00000000e+00 1.71332953e-01 7.50000000e-01]
[5.00000000e-01 3.28667047e-01 2.50000000e-01]
[5.00000000e-01 6.71332953e-01 7.50000000e-01]
[2.56999429e-01 8.56664763e-02 2.50000000e-01]
[7.43000571e-01 9.14333524e-01 7.50000000e-01]
[7.43000571e-01 8.56664763e-02 2.50000000e-01]
[2.56999429e-01 9.14333524e-01 7.50000000e-01]
[7.56999429e-01 5.85666476e-01 2.50000000e-01]
[2.43000571e-01 4.14333524e-01 7.50000000e-01]
[2.43000571e-01 5.85666476e-01 2.50000000e-01]
[7.56999429e-01 4.14333524e-01 7.50000000e-01]
[1.33955753e-36 3.33333333e-01 6.25964042e-02]
[0.00000000e+00 6.66666667e-01 5.62596404e-01]
[0.00000000e+00 3.33333333e-01 4.37403596e-01]
[0.00000000e+00 6.66666667e-01 9.37403596e-01]
[5.00000000e-01 8.33333333e-01 6.25964042e-02]
[5.00000000e-01 1.66666667e-01 5.62596404e-01]
[5.00000000e-01 8.33333333e-01 4.37403596e-01]
[5.00000000e-01 1.66666667e-01 9.37403596e-01]]
cellpar = Cell([[4.757056575263526, -3.914480349225523e-37, 0.0], [-1.7352104782975643e-36, 8.239463680622178, 0.0], [0.0, 0.0, 7.699128325337412]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.46588123e-32 3.75680734e-09 0.00000000e+00]
[ 2.93176247e-32 -3.75680734e-09 -4.74495417e-32]
[-2.93176247e-32 3.75680734e-09 0.00000000e+00]
[ 2.93176247e-32 -3.75680734e-09 0.00000000e+00]
[ 4.47479027e-09 -2.03605076e-09 0.00000000e+00]
[-4.47479027e-09 2.03605076e-09 2.84697250e-31]
[-4.47479027e-09 -2.03605076e-09 1.89798167e-31]
[ 4.47479027e-09 2.03605076e-09 -9.48990834e-32]
[ 4.47479027e-09 -2.03605076e-09 0.00000000e+00]
[-4.47479027e-09 2.03605076e-09 -2.84697250e-31]
[-4.47479027e-09 -2.03605076e-09 3.79596334e-31]
[ 4.47479027e-09 2.03605076e-09 4.74495417e-32]
[-3.46828482e-46 1.64687841e-09 -1.67619137e-09]
[ 2.93176247e-32 -1.64687841e-09 -1.67619137e-09]
[-1.46588123e-32 1.64687841e-09 1.67619137e-09]
[ 2.93176247e-32 -1.64687841e-09 1.67619137e-09]
[-3.46828482e-46 1.64687841e-09 -1.67619137e-09]
[ 4.39764370e-32 -1.64687841e-09 -1.67619137e-09]
[-3.46828482e-46 1.64687841e-09 1.67619137e-09]
[ 2.93176247e-32 -1.64687841e-09 1.67619137e-09]]
stress = [ 1.55027774e-10 -2.10055679e-10 3.50047850e-11 0.00000000e+00
0.00000000e+00 1.65360067e-46]
energy per atom = -4.635352104058485
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.