element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_tI24_141_h_c
Parameter names:
['a', 'c/a', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0231', '1.4227889', '0.53191384', '0.23345488']
model name:
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Ti']
representative atom coordinates = [[0. 0.28191384 0.35845488]
[0. 0.25 0.125 ]]
spacegroup = 141
cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]]
=========================================
Step Time Energy fmax
BFGS: 0 16:07:46 -132.073211 5.233321
BFGS: 1 16:07:46 -135.896033 5.119098
BFGS: 2 16:07:46 -138.658702 4.966445
BFGS: 3 16:07:46 -140.798819 4.763786
BFGS: 4 16:07:46 -142.611623 4.741071
BFGS: 5 16:07:46 -144.127342 4.701856
BFGS: 6 16:07:46 -145.390500 4.619238
BFGS: 7 16:07:46 -146.462811 4.502083
BFGS: 8 16:07:46 -147.385516 4.358328
BFGS: 9 16:07:46 -148.188968 4.194242
BFGS: 10 16:07:46 -148.896070 4.014168
BFGS: 11 16:07:46 -149.524667 3.822604
BFGS: 12 16:07:46 -150.088263 3.621945
BFGS: 13 16:07:46 -150.596852 3.413968
BFGS: 14 16:07:46 -151.058206 3.200127
BFGS: 15 16:07:46 -151.478040 2.982407
BFGS: 16 16:07:46 -151.860463 2.763104
BFGS: 17 16:07:46 -152.208477 2.542837
BFGS: 18 16:07:46 -152.524414 2.323191
BFGS: 19 16:07:46 -152.809938 2.105220
BFGS: 20 16:07:46 -153.066275 1.889664
BFGS: 21 16:07:46 -153.294445 1.677704
BFGS: 22 16:07:46 -153.495242 1.469556
BFGS: 23 16:07:46 -153.669725 1.265519
BFGS: 24 16:07:46 -153.822034 1.089552
BFGS: 25 16:07:46 -153.954755 0.930135
BFGS: 26 16:07:46 -154.068531 0.775591
BFGS: 27 16:07:46 -154.164011 0.625650
BFGS: 28 16:07:46 -154.241729 0.480108
BFGS: 29 16:07:46 -154.302141 0.338822
BFGS: 30 16:07:46 -154.345663 0.249730
BFGS: 31 16:07:46 -154.372766 0.203849
BFGS: 32 16:07:46 -154.383844 0.146387
BFGS: 33 16:07:46 -154.387647 0.113458
BFGS: 34 16:07:46 -154.395083 0.065915
BFGS: 35 16:07:46 -154.396701 0.031227
BFGS: 36 16:07:46 -154.396948 0.018979
BFGS: 37 16:07:47 -154.396964 0.020665
BFGS: 38 16:07:47 -154.396985 0.020891
BFGS: 39 16:07:47 -154.397031 0.018802
BFGS: 40 16:07:47 -154.397091 0.012656
BFGS: 41 16:07:47 -154.397137 0.004496
BFGS: 42 16:07:47 -154.397150 0.001806
BFGS: 43 16:07:47 -154.397152 0.001254
BFGS: 44 16:07:47 -154.397152 0.001070
BFGS: 45 16:07:47 -154.397153 0.000690
BFGS: 46 16:07:47 -154.397153 0.000344
BFGS: 47 16:07:47 -154.397153 0.000095
BFGS: 48 16:07:47 -154.397153 0.000014
BFGS: 49 16:07:47 -154.397153 0.000001
BFGS: 50 16:07:47 -154.397153 0.000000
BFGS: 51 16:07:47 -154.397153 0.000000
Minimization converged after 51 steps.
Maximum force component: 7.04451327132594e-10 eV/Angstrom
Maximum stress component: 8.400502433930526e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[3.38217748e-33 2.48765854e-01 3.75617073e-01]
[5.00000000e-01 2.51234146e-01 8.75617073e-01]
[7.51234146e-01 5.00000000e-01 6.25617073e-01]
[7.48765854e-01 1.10596506e-16 1.25617073e-01]
[5.00000000e-01 2.48765854e-01 3.74382927e-01]
[0.00000000e+00 2.51234146e-01 8.74382927e-01]
[7.48765854e-01 5.00000000e-01 1.24382927e-01]
[7.51234146e-01 1.47462008e-16 6.24382927e-01]
[2.48765854e-01 1.47462008e-16 6.24382927e-01]
[2.51234146e-01 5.00000000e-01 1.24382927e-01]
[2.51234146e-01 1.10596506e-16 1.25617073e-01]
[2.48765854e-01 5.00000000e-01 6.25617073e-01]
[5.00000000e-01 7.48765854e-01 8.75617073e-01]
[0.00000000e+00 7.51234146e-01 3.75617073e-01]
[0.00000000e+00 7.48765854e-01 8.74382927e-01]
[5.00000000e-01 7.51234146e-01 3.74382927e-01]
[0.00000000e+00 2.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 5.00000000e-01 3.75000000e-01]
[7.50000000e-01 1.47462008e-16 8.75000000e-01]
[2.50000000e-01 1.47462008e-16 8.75000000e-01]
[2.50000000e-01 5.00000000e-01 3.75000000e-01]
[5.00000000e-01 7.50000000e-01 6.25000000e-01]
[0.00000000e+00 7.50000000e-01 1.25000000e-01]]
cellpar = Cell([[5.658725400502615, -9.064691003256542e-38, 1.733124646954702e-37], [2.753797497270059e-37, 5.658725400502621, 4.245312922578906e-17], [-3.563693219296558e-36, 6.047284260416236e-17, 8.002646206874463]])
forces = [[ 1.39498351e-31 6.52605791e-10 -7.04451327e-10]
[-9.59051165e-32 -6.52605791e-10 -7.04451327e-10]
[-6.52605791e-10 -5.32329912e-27 -7.04451327e-10]
[ 6.52605791e-10 -5.32349638e-27 -7.04451327e-10]
[-2.81943471e-46 6.52605791e-10 7.04451327e-10]
[-6.97491757e-32 -6.52605791e-10 7.04451327e-10]
[ 6.52605791e-10 5.32299069e-27 7.04451327e-10]
[-6.52605791e-10 5.32370562e-27 7.04451327e-10]
[ 6.52605791e-10 5.32323264e-27 7.04451327e-10]
[-6.52605791e-10 5.32329585e-27 7.04451327e-10]
[-6.52605791e-10 -5.32364023e-27 -7.04451327e-10]
[ 6.52605791e-10 -5.32333072e-27 -7.04451327e-10]
[ 7.84678226e-32 6.52605791e-10 -7.04451327e-10]
[-6.97491757e-32 -6.52605791e-10 -7.04451327e-10]
[-6.97491757e-32 6.52605791e-10 7.04451327e-10]
[-1.39498351e-31 -6.52605791e-10 7.04451327e-10]
[ 6.78863496e-69 1.39498351e-31 1.04655044e-48]
[ 6.97491757e-32 -6.97491757e-32 1.86491685e-31]
[-1.39498351e-31 1.22061057e-31 -2.95920691e-31]
[ 4.24289685e-69 8.71864696e-32 6.54094022e-49]
[ 2.09247527e-31 -5.23118817e-32 1.97280460e-31]
[ 2.20130094e-68 2.26684821e-31 -2.46600575e-32]
[-3.12472740e-68 3.48745878e-32 7.39801726e-32]
[ 6.97491757e-32 -6.37551059e-32 1.97280460e-31]]
stress = [ 8.40050243e-11 8.40050243e-11 -2.43404872e-11 8.55851740e-27
5.90894822e-47 -2.35917381e-62]
energy per atom = -6.433214721414182
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_tI24_141_h_c, while relaxed is A2B_cF48_227_e_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.