element(s):
['Ca', 'Cd']
AFLOW prototype label:
A3B2_tP20_136_dfg_j
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.8551', '0.90512812', '0.19891606', '0.35438573', '0.3753618', '0.30367902']
model name:
EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Ca', 'Ca', 'Cd']
representative atom coordinates = [[0. 0.5 0.25 ]
[0.19891606 0.19891606 0. ]
[0.35438573 0.64561427 0. ]
[0.3753618 0.3753618 0.30367902]]
spacegroup = 136
cell = [[8.8551, 0, 0], [0, 8.8551, 0], [0, 0, 8.015]]
=========================================
Step Time Energy fmax
BFGS: 0 16:32:05 -31.321382 0.455097
BFGS: 1 16:32:06 -31.331035 0.448193
BFGS: 2 16:32:06 -31.399713 0.392755
BFGS: 3 16:32:06 -31.458627 0.334083
BFGS: 4 16:32:06 -31.507906 0.285504
BFGS: 5 16:32:06 -31.547855 0.244975
BFGS: 6 16:32:06 -31.578893 0.204741
BFGS: 7 16:32:06 -31.600828 0.163806
BFGS: 8 16:32:07 -31.614052 0.122432
BFGS: 9 16:32:07 -31.620737 0.081330
BFGS: 10 16:32:07 -31.622589 0.073808
BFGS: 11 16:32:07 -31.624867 0.061333
BFGS: 12 16:32:07 -31.627785 0.070642
BFGS: 13 16:32:07 -31.629365 0.063699
BFGS: 14 16:32:07 -31.629981 0.054177
BFGS: 15 16:32:08 -31.630485 0.061730
BFGS: 16 16:32:08 -31.631659 0.073574
BFGS: 17 16:32:08 -31.634070 0.088555
BFGS: 18 16:32:08 -31.637532 0.096816
BFGS: 19 16:32:08 -31.641374 0.090191
BFGS: 20 16:32:08 -31.644285 0.079217
BFGS: 21 16:32:08 -31.646027 0.071909
BFGS: 22 16:32:08 -31.647059 0.066814
BFGS: 23 16:32:09 -31.647898 0.065315
BFGS: 24 16:32:09 -31.648829 0.067169
BFGS: 25 16:32:09 -31.649859 0.071168
BFGS: 26 16:32:09 -31.650934 0.076010
BFGS: 27 16:32:09 -31.652027 0.080692
BFGS: 28 16:32:09 -31.653243 0.085320
BFGS: 29 16:32:09 -31.654731 0.090143
BFGS: 30 16:32:10 -31.656597 0.095266
BFGS: 31 16:32:10 -31.658901 0.100546
BFGS: 32 16:32:10 -31.661629 0.105888
BFGS: 33 16:32:10 -31.664763 0.111267
BFGS: 34 16:32:10 -31.668286 0.116641
BFGS: 35 16:32:10 -31.672170 0.124553
BFGS: 36 16:32:10 -31.676401 0.132466
BFGS: 37 16:32:10 -31.680877 0.139769
BFGS: 38 16:32:11 -31.685420 0.146471
BFGS: 39 16:32:11 -31.689895 0.152580
BFGS: 40 16:32:11 -31.694223 0.157984
BFGS: 41 16:32:11 -31.698368 0.162331
BFGS: 42 16:32:11 -31.702320 0.164635
BFGS: 43 16:32:11 -31.706116 0.164416
BFGS: 44 16:32:11 -31.709978 0.162846
BFGS: 45 16:32:11 -31.714337 0.159425
BFGS: 46 16:32:12 -31.719763 0.154325
BFGS: 47 16:32:12 -31.726854 0.148114
BFGS: 48 16:32:12 -31.735941 0.141604
BFGS: 49 16:32:12 -31.747065 0.134554
BFGS: 50 16:32:12 -31.760053 0.125420
BFGS: 51 16:32:12 -31.774400 0.114627
BFGS: 52 16:32:12 -31.790170 0.101452
BFGS: 53 16:32:13 -31.807227 0.083523
BFGS: 54 16:32:13 -31.825325 0.069304
BFGS: 55 16:32:13 -31.843243 0.088097
BFGS: 56 16:32:13 -31.850606 0.083842
BFGS: 57 16:32:13 -31.852791 0.081363
BFGS: 58 16:32:13 -31.855550 0.073976
BFGS: 59 16:32:13 -31.857071 0.059570
BFGS: 60 16:32:14 -31.857625 0.048486
BFGS: 61 16:32:14 -31.858146 0.043135
BFGS: 62 16:32:14 -31.860674 0.027565
BFGS: 63 16:32:14 -31.864126 0.036127
BFGS: 64 16:32:14 -31.869064 0.039838
BFGS: 65 16:32:14 -31.872643 0.030696
BFGS: 66 16:32:14 -31.873519 0.022189
BFGS: 67 16:32:15 -31.873804 0.012128
BFGS: 68 16:32:15 -31.873969 0.002940
BFGS: 69 16:32:15 -31.873987 0.002242
BFGS: 70 16:32:15 -31.873995 0.000759
BFGS: 71 16:32:15 -31.873996 0.000159
BFGS: 72 16:32:15 -31.873996 0.000029
BFGS: 73 16:32:15 -31.873996 0.000006
BFGS: 74 16:32:16 -31.873996 0.000002
BFGS: 75 16:32:16 -31.873996 0.000000
BFGS: 76 16:32:16 -31.873996 0.000000
BFGS: 77 16:32:16 -31.873996 0.000000
Minimization converged after 77 steps.
Maximum force component: 4.80903344594913e-09 eV/Angstrom
Maximum stress component: 2.9739247496187086e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd']
basis = [[5.43538596e-33 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 1.17459021e-33 2.50000000e-01]
[5.00000000e-01 5.22040095e-34 7.50000000e-01]
[1.68160655e-01 1.68160655e-01 0.00000000e+00]
[8.31839345e-01 8.31839345e-01 3.13497449e-33]
[3.31839345e-01 6.68160655e-01 5.00000000e-01]
[6.68160655e-01 3.31839345e-01 5.00000000e-01]
[3.31839345e-01 6.68160655e-01 0.00000000e+00]
[6.68160655e-01 3.31839345e-01 1.25398980e-32]
[8.31839345e-01 8.31839345e-01 5.00000000e-01]
[1.68160655e-01 1.68160655e-01 5.00000000e-01]
[3.72548716e-01 3.72548716e-01 2.50000000e-01]
[6.27451284e-01 6.27451284e-01 2.50000000e-01]
[1.27451284e-01 8.72548716e-01 7.50000000e-01]
[8.72548716e-01 1.27451284e-01 7.50000000e-01]
[1.27451284e-01 8.72548716e-01 2.50000000e-01]
[8.72548716e-01 1.27451284e-01 2.50000000e-01]
[3.72548716e-01 3.72548716e-01 7.50000000e-01]
[6.27451284e-01 6.27451284e-01 7.50000000e-01]]
cellpar = Cell([[8.854170222085427, 4.2742483886858516e-36, 1.0132051153365077e-31], [2.9325868668268815e-36, 8.854170222085427, -9.729432082213487e-18], [-1.1791511479309538e-31, -9.99401813129452e-18, 8.84644876190532]])
forces = [[-7.26708002e-64 -6.15928921e-50 5.45204498e-32]
[ 7.26708002e-64 6.15928921e-50 -5.45204498e-32]
[ 1.80734620e-68 5.45680370e-32 -5.99622547e-50]
[-1.80734620e-68 -5.45680370e-32 5.99622547e-50]
[ 4.80903345e-09 4.80903345e-09 -5.28442114e-27]
[-4.80903345e-09 -4.80903345e-09 5.28442114e-27]
[-4.80903345e-09 4.80903345e-09 -5.28442114e-27]
[ 4.80903345e-09 -4.80903345e-09 5.28437855e-27]
[-1.24940472e-10 1.24940472e-10 -1.37345741e-28]
[ 1.24940472e-10 -1.24940472e-10 1.37291220e-28]
[-1.24940472e-10 -1.24940472e-10 1.37325296e-28]
[ 1.24940472e-10 1.24940472e-10 -1.37291220e-28]
[-3.04117787e-09 -3.04117787e-09 -2.75422961e-09]
[ 3.04117787e-09 3.04117787e-09 -2.75422961e-09]
[ 3.04117787e-09 -3.04117787e-09 -2.75422961e-09]
[-3.04117787e-09 3.04117787e-09 -2.75422961e-09]
[ 3.04117787e-09 -3.04117787e-09 2.75422961e-09]
[-3.04117787e-09 3.04117787e-09 2.75422961e-09]
[-3.04117787e-09 -3.04117787e-09 2.75422961e-09]
[ 3.04117787e-09 3.04117787e-09 2.75422961e-09]]
stress = [-5.65815294e-12 -5.65815294e-12 2.97392475e-11 -6.70128540e-27
7.37640756e-35 -1.86049830e-50]
energy per atom = -1.4998926782085271
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B2_tP20_136_dfg_j, while relaxed is A3B2_tP10_127_ah_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.