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.