element(s):
['Co']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4688', '2.0780541', '1.6128483', '0.3625698']
model name:
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Co']
representative atom coordinates = [[0. 0.3625698 0.25 ]]
spacegroup = 63
cell = [[2.4688, 0, 0], [0, 5.1303, 0], [0, 0, 3.9818]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:17 -16.703504 2.294463
BFGS: 1 15:45:17 -16.805093 2.190166
BFGS: 2 15:45:17 -16.944182 2.019716
BFGS: 3 15:45:17 -17.065290 1.834575
BFGS: 4 15:45:17 -17.169245 1.634990
BFGS: 5 15:45:17 -17.257121 1.421331
BFGS: 6 15:45:17 -17.330216 1.194162
BFGS: 7 15:45:17 -17.390042 0.954396
BFGS: 8 15:45:17 -17.438343 0.703552
BFGS: 9 15:45:17 -17.477158 0.694402
BFGS: 10 15:45:17 -17.508934 0.762883
BFGS: 11 15:45:17 -17.536697 0.778576
BFGS: 12 15:45:17 -17.564206 0.754512
BFGS: 13 15:45:17 -17.596068 0.606900
BFGS: 14 15:45:17 -17.623320 0.399020
BFGS: 15 15:45:17 -17.635146 0.135331
BFGS: 16 15:45:17 -17.636335 0.046145
BFGS: 17 15:45:17 -17.636427 0.042524
BFGS: 18 15:45:17 -17.636502 0.035067
BFGS: 19 15:45:17 -17.636642 0.020579
BFGS: 20 15:45:17 -17.636779 0.019493
BFGS: 21 15:45:17 -17.636845 0.008637
BFGS: 22 15:45:17 -17.636855 0.001437
BFGS: 23 15:45:17 -17.636856 0.000173
BFGS: 24 15:45:17 -17.636856 0.000006
BFGS: 25 15:45:17 -17.636856 0.000003
BFGS: 26 15:45:17 -17.636856 0.000002
BFGS: 27 15:45:17 -17.636856 0.000002
BFGS: 28 15:45:17 -17.636856 0.000002
BFGS: 29 15:45:17 -17.636856 0.000002
BFGS: 30 15:45:17 -17.636856 0.000002
BFGS: 31 15:45:17 -17.636856 0.000002
BFGS: 32 15:45:17 -17.636856 0.000002
BFGS: 33 15:45:17 -17.636856 0.000002
BFGS: 34 15:45:17 -17.636856 0.000001
BFGS: 35 15:45:17 -17.636856 0.000001
BFGS: 36 15:45:17 -17.636856 0.000001
BFGS: 37 15:45:17 -17.636856 0.000001
BFGS: 38 15:45:17 -17.636856 0.000001
BFGS: 39 15:45:17 -17.636856 0.000001
BFGS: 40 15:45:17 -17.636856 0.000001
BFGS: 41 15:45:17 -17.636856 0.000001
BFGS: 42 15:45:17 -17.636856 0.000001
BFGS: 43 15:45:17 -17.636856 0.000001
BFGS: 44 15:45:17 -17.636856 0.000001
BFGS: 45 15:45:17 -17.636856 0.000001
BFGS: 46 15:45:17 -17.636856 0.000001
BFGS: 47 15:45:17 -17.636856 0.000001
BFGS: 48 15:45:17 -17.636856 0.000001
BFGS: 49 15:45:17 -17.636856 0.000001
BFGS: 50 15:45:17 -17.636856 0.000000
BFGS: 51 15:45:17 -17.636856 0.000000
BFGS: 52 15:45:17 -17.636856 0.000000
BFGS: 53 15:45:17 -17.636856 0.000000
BFGS: 54 15:45:17 -17.636856 0.000000
BFGS: 55 15:45:17 -17.636856 0.000000
BFGS: 56 15:45:17 -17.636856 0.000000
BFGS: 57 15:45:17 -17.636856 0.000000
BFGS: 58 15:45:17 -17.636856 0.000000
BFGS: 59 15:45:17 -17.636856 0.000000
BFGS: 60 15:45:17 -17.636856 0.000000
BFGS: 61 15:45:17 -17.636856 0.000000
BFGS: 62 15:45:18 -17.636856 0.000000
BFGS: 63 15:45:18 -17.636856 0.000000
BFGS: 64 15:45:18 -17.636856 0.000000
BFGS: 65 15:45:18 -17.636856 0.000000
BFGS: 66 15:45:18 -17.636856 0.000000
BFGS: 67 15:45:18 -17.636856 0.000000
BFGS: 68 15:45:18 -17.636856 0.000000
BFGS: 69 15:45:18 -17.636856 0.000000
BFGS: 70 15:45:18 -17.636856 0.000000
BFGS: 71 15:45:18 -17.636856 0.000000
BFGS: 72 15:45:18 -17.636856 0.000000
BFGS: 73 15:45:18 -17.636856 0.000000
BFGS: 74 15:45:18 -17.636856 0.000000
BFGS: 75 15:45:18 -17.636856 0.000000
BFGS: 76 15:45:18 -17.636856 0.000000
BFGS: 77 15:45:18 -17.636856 0.000000
BFGS: 78 15:45:18 -17.636856 0.000000
BFGS: 79 15:45:18 -17.636856 0.000000
BFGS: 80 15:45:18 -17.636856 0.000000
BFGS: 81 15:45:18 -17.636856 0.000000
BFGS: 82 15:45:18 -17.636856 0.000000
BFGS: 83 15:45:18 -17.636856 0.000000
BFGS: 84 15:45:18 -17.636856 0.000000
BFGS: 85 15:45:18 -17.636856 0.000000
BFGS: 86 15:45:18 -17.636856 0.000000
BFGS: 87 15:45:18 -17.636856 0.000000
BFGS: 88 15:45:18 -17.636856 0.000000
BFGS: 89 15:45:18 -17.636856 0.000000
BFGS: 90 15:45:18 -17.636856 0.000000
BFGS: 91 15:45:18 -17.636856 0.000000
BFGS: 92 15:45:18 -17.636856 0.000000
BFGS: 93 15:45:18 -17.636856 0.000000
BFGS: 94 15:45:18 -17.636856 0.000000
BFGS: 95 15:45:18 -17.636856 0.000000
BFGS: 96 15:45:18 -17.636856 0.000000
BFGS: 97 15:45:18 -17.636856 0.000000
BFGS: 98 15:45:18 -17.636856 0.000000
BFGS: 99 15:45:18 -17.636856 0.000000
BFGS: 100 15:45:18 -17.636856 0.000000
BFGS: 101 15:45:18 -17.636856 0.000000
BFGS: 102 15:45:18 -17.636856 0.000000
BFGS: 103 15:45:18 -17.636856 0.000000
BFGS: 104 15:45:18 -17.636856 0.000000
BFGS: 105 15:45:18 -17.636856 0.000000
BFGS: 106 15:45:18 -17.636856 0.000000
BFGS: 107 15:45:18 -17.636856 0.000000
BFGS: 108 15:45:18 -17.636856 0.000000
BFGS: 109 15:45:18 -17.636856 0.000000
Minimization converged after 109 steps.
Maximum force component: 1.120874654290255e-08 eV/Angstrom
Maximum stress component: 8.955149634721412e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co']
basis = [[6.58273451e-36 3.33333333e-01 2.50000000e-01]
[3.42069875e-36 6.66666667e-01 7.50000000e-01]
[5.00000000e-01 8.33333333e-01 2.50000000e-01]
[5.00000000e-01 1.66666667e-01 7.50000000e-01]]
cellpar = Cell([[2.50230889604529, -5.007779248883386e-36, 0.0], [2.687423615512207e-36, 4.334126148112138, 0.0], [0.0, 0.0, 4.075717421053619]])
forces = [[ 6.95010923e-45 1.12087465e-08 0.00000000e+00]
[-6.95010923e-45 -1.12087465e-08 0.00000000e+00]
[ 6.95010923e-45 1.12087465e-08 0.00000000e+00]
[-6.95010923e-45 -1.12087465e-08 0.00000000e+00]]
stress = [-8.95514963e-10 6.20010494e-10 1.93154349e-10 0.00000000e+00
0.00000000e+00 -1.42065297e-34]
energy per atom = -4.409213994265124
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.