element(s):
['Ni', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.084', '1.6342054', '0.82746992']
model name:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
representative atom coordinates =  [[0.5        0.         0.        ]
 [0.82746992 0.65493984 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:05:02      -78.132122         0.365585
BFGS:    1 20:05:02      -78.142534         0.297518
BFGS:    2 20:05:02      -78.163690         0.040005
BFGS:    3 20:05:02      -78.163758         0.039582
BFGS:    4 20:05:02      -78.163795         0.038577
BFGS:    5 20:05:02      -78.163962         0.032269
BFGS:    6 20:05:02      -78.164193         0.024123
BFGS:    7 20:05:02      -78.164468         0.021587
BFGS:    8 20:05:02      -78.164597         0.009550
BFGS:    9 20:05:02      -78.164622         0.008765
BFGS:   10 20:05:02      -78.164626         0.008317
BFGS:   11 20:05:02      -78.164632         0.007487
BFGS:   12 20:05:02      -78.164642         0.005436
BFGS:   13 20:05:02      -78.164655         0.003917
BFGS:   14 20:05:03      -78.164663         0.001993
BFGS:   15 20:05:03      -78.164665         0.000439
BFGS:   16 20:05:03      -78.164665         0.000062
BFGS:   17 20:05:03      -78.164665         0.000004
BFGS:   18 20:05:03      -78.164665         0.000000
BFGS:   19 20:05:03      -78.164665         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.7721662330934478e-09 eV/Angstrom
Maximum stress component: 2.2873348048767993e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [4.37129252e-17 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 1.37190188e-38 5.00000000e-01]
 [4.37129252e-17 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [8.30824159e-01 6.61648319e-01 2.50000000e-01]
 [3.38351681e-01 1.69175841e-01 2.50000000e-01]
 [8.30824159e-01 1.69175841e-01 2.50000000e-01]
 [1.69175841e-01 3.38351681e-01 7.50000000e-01]
 [6.61648319e-01 8.30824159e-01 7.50000000e-01]
 [1.69175841e-01 8.30824159e-01 7.50000000e-01]
 [8.73503560e-17 0.00000000e+00 0.00000000e+00]
 [8.73503560e-17 3.52915509e-51 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[5.079609843805001, -5.033712576051576e-19, -9.4540391504602e-39], [-2.5398049219025003, 4.399071166048634, -4.816453115277076e-39], [-1.5282069780755495e-38, -1.2070188048794146e-37, 8.33033254327355]])
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]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.64401302e-26 -2.77216623e-09  3.69003649e-32]
 [ 2.40076638e-09  1.38608312e-09  5.13396381e-32]
 [-2.40076638e-09  1.38608312e-09  3.42264254e-32]
 [ 2.16169544e-25  2.77216623e-09 -3.42264254e-32]
 [-2.40076638e-09 -1.38608312e-09  3.42264254e-32]
 [ 2.40076638e-09 -1.38608312e-09 -1.02679276e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.50444101e-31 -1.44593969e-31  3.63655770e-32]
 [-1.66962734e-31  1.44593969e-31 -2.93960931e-72]]
stress =  [ 1.19139531e-10  1.19139531e-10  2.28733480e-10  3.08324881e-34
  4.85485781e-35 -4.09871402e-26]
energy per atom =  -4.88529156259677
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0