element(s):
['Al', 'Ti']
AFLOW prototype label:
A2B_tI24_141_2e_e
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ti']
representative atom coordinates = [[0. 0. 0.24988557]
[0. 0. 0.4138066 ]
[0. 0. 0.07834467]]
spacegroup = 141
cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]]
=========================================
Step Time Energy fmax
BFGS: 0 10:02:13 -106.123205 0.803294
BFGS: 1 10:02:13 -106.154739 0.790495
BFGS: 2 10:02:13 -106.274597 0.734324
BFGS: 3 10:02:13 -106.369647 0.677117
BFGS: 4 10:02:13 -106.442295 0.619580
BFGS: 5 10:02:13 -106.495318 0.562565
BFGS: 6 10:02:13 -106.532046 0.507166
BFGS: 7 10:02:13 -106.556620 0.454868
BFGS: 8 10:02:13 -106.574232 0.407670
BFGS: 9 10:02:13 -106.590419 0.367503
BFGS: 10 10:02:13 -106.608645 0.334660
BFGS: 11 10:02:13 -106.629788 0.308085
BFGS: 12 10:02:13 -106.653396 0.300991
BFGS: 13 10:02:13 -106.678362 0.349270
BFGS: 14 10:02:13 -106.703160 0.386422
BFGS: 15 10:02:13 -106.725961 0.405449
BFGS: 16 10:02:13 -106.743055 0.380893
BFGS: 17 10:02:13 -106.754955 0.324861
BFGS: 18 10:02:13 -106.776613 0.295236
BFGS: 19 10:02:13 -106.800874 0.311237
BFGS: 20 10:02:13 -106.829509 0.303006
BFGS: 21 10:02:13 -106.851854 0.278716
BFGS: 22 10:02:13 -106.870531 0.245487
BFGS: 23 10:02:13 -106.885260 0.203031
BFGS: 24 10:02:13 -106.896119 0.157338
BFGS: 25 10:02:13 -106.902284 0.104974
BFGS: 26 10:02:13 -106.905383 0.082596
BFGS: 27 10:02:13 -106.908081 0.068226
BFGS: 28 10:02:13 -106.910927 0.047985
BFGS: 29 10:02:13 -106.912136 0.023028
BFGS: 30 10:02:13 -106.912430 0.017212
BFGS: 31 10:02:13 -106.912505 0.012938
BFGS: 32 10:02:13 -106.912570 0.006678
BFGS: 33 10:02:13 -106.912598 0.004032
BFGS: 34 10:02:13 -106.912606 0.001344
BFGS: 35 10:02:13 -106.912607 0.000195
BFGS: 36 10:02:13 -106.912607 0.000058
BFGS: 37 10:02:13 -106.912607 0.000006
BFGS: 38 10:02:13 -106.912607 0.000001
BFGS: 39 10:02:13 -106.912607 0.000000
BFGS: 40 10:02:13 -106.912607 0.000000
Minimization converged after 40 steps.
Maximum force component: 1.3453408149117957e-09 eV/Angstrom
Maximum stress component: 1.653392212359541e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[6.18580141e-33 7.02655457e-33 2.46451153e-01]
[5.00000000e-01 5.00000000e-01 7.46451153e-01]
[0.00000000e+00 5.00000000e-01 4.96451153e-01]
[5.00000000e-01 4.62020027e-33 9.96451153e-01]
[5.00000000e-01 1.77107677e-32 5.03548847e-01]
[0.00000000e+00 5.00000000e-01 3.54884681e-03]
[5.00000000e-01 5.00000000e-01 2.53548847e-01]
[7.62178164e-33 0.00000000e+00 7.53548847e-01]
[3.00635641e-33 1.86733094e-32 4.13583454e-01]
[5.00000000e-01 5.00000000e-01 9.13583454e-01]
[2.76863446e-33 5.00000000e-01 6.63583454e-01]
[5.00000000e-01 1.15505007e-33 1.63583454e-01]
[5.00000000e-01 0.00000000e+00 3.36416546e-01]
[9.15699069e-34 5.00000000e-01 8.36416546e-01]
[5.00000000e-01 5.00000000e-01 8.64165463e-02]
[0.00000000e+00 9.62541722e-34 5.86416546e-01]
[0.00000000e+00 0.00000000e+00 7.49760048e-02]
[5.00000000e-01 5.00000000e-01 5.74976005e-01]
[0.00000000e+00 5.00000000e-01 3.24976005e-01]
[5.00000000e-01 3.08013351e-33 8.24976005e-01]
[5.00000000e-01 0.00000000e+00 6.75023995e-01]
[0.00000000e+00 5.00000000e-01 1.75023995e-01]
[5.00000000e-01 5.00000000e-01 4.25023995e-01]
[1.32238295e-32 1.92508344e-33 9.25023995e-01]]
cellpar = Cell([[4.001758885947163, -5.4770919368847035e-37, 7.71110261695575e-40], [-1.1247876326313448e-36, 4.001758885947162, -1.8818717652052153e-18], [-1.03908174885875e-39, -1.0982251270349373e-17, 23.245348512256026]])
forces = [[-2.46488539e-50 -2.60419742e-28 5.51420714e-10]
[-2.46488539e-50 -2.60419742e-28 5.51420714e-10]
[ 4.93254865e-32 -2.60518393e-28 5.51420714e-10]
[ 4.93254865e-32 -2.60518393e-28 5.51420714e-10]
[ 2.46627433e-32 2.60469067e-28 -5.51420714e-10]
[ 2.46627433e-32 2.60715695e-28 -5.51420714e-10]
[-9.86509730e-32 2.60543056e-28 -5.51420714e-10]
[-4.93254865e-32 2.60493730e-28 -5.51420714e-10]
[ 2.46627433e-32 6.35506828e-28 -1.34534081e-09]
[ 4.93254865e-32 6.35580816e-28 -1.34534081e-09]
[ 4.93254865e-32 6.35556153e-28 -1.34534081e-09]
[ 2.46627433e-32 6.35605479e-28 -1.34534081e-09]
[-4.93254865e-32 -6.35630142e-28 1.34534081e-09]
[-2.46627433e-32 -6.35605479e-28 1.34534081e-09]
[-2.46627433e-32 -6.35506828e-28 1.34534081e-09]
[-6.01375835e-50 -6.35580816e-28 1.34534081e-09]
[-4.93254865e-32 -1.74580113e-28 3.69051465e-10]
[-2.46627433e-32 -1.74333485e-28 3.69051465e-10]
[-4.93254865e-32 -1.74407473e-28 3.69051465e-10]
[-4.93254865e-32 -1.74358148e-28 3.69051465e-10]
[ 4.93254865e-32 1.74308822e-28 -3.69051465e-10]
[ 7.39882298e-32 1.74210171e-28 -3.69051465e-10]
[-4.93254865e-32 1.74308822e-28 -3.69051465e-10]
[-4.93254865e-32 1.74358148e-28 -3.69051465e-10]]
stress = [ 1.51756082e-10 1.51756082e-10 1.65339221e-10 -2.48265653e-29
-2.31884398e-34 -3.54965010e-63]
energy per atom = -4.454691946344291
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0