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:
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000
==== 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 09:41:49 -16.844926 1.578280
BFGS: 1 09:41:49 -16.909465 1.510695
BFGS: 2 09:41:49 -17.032100 1.364204
BFGS: 3 09:41:49 -17.129632 1.220108
BFGS: 4 09:41:49 -17.205092 1.079501
BFGS: 5 09:41:49 -17.262683 0.938899
BFGS: 6 09:41:49 -17.307325 0.795043
BFGS: 7 09:41:49 -17.343909 0.746165
BFGS: 8 09:41:49 -17.376479 0.902536
BFGS: 9 09:41:49 -17.407773 1.000301
BFGS: 10 09:41:49 -17.439429 1.027410
BFGS: 11 09:41:49 -17.472464 0.967833
BFGS: 12 09:41:49 -17.507740 0.791390
BFGS: 13 09:41:49 -17.544161 0.428839
BFGS: 14 09:41:49 -17.560708 0.200687
BFGS: 15 09:41:49 -17.564081 0.036553
BFGS: 16 09:41:49 -17.564178 0.009186
BFGS: 17 09:41:49 -17.564183 0.007900
BFGS: 18 09:41:49 -17.564185 0.006512
BFGS: 19 09:41:49 -17.564189 0.006294
BFGS: 20 09:41:49 -17.564194 0.004648
BFGS: 21 09:41:49 -17.564197 0.001634
BFGS: 22 09:41:49 -17.564197 0.000654
BFGS: 23 09:41:49 -17.564197 0.000508
BFGS: 24 09:41:49 -17.564197 0.000436
BFGS: 25 09:41:49 -17.564197 0.000244
BFGS: 26 09:41:49 -17.564197 0.000239
BFGS: 27 09:41:49 -17.564197 0.000088
BFGS: 28 09:41:49 -17.564197 0.000012
BFGS: 29 09:41:49 -17.564197 0.000001
BFGS: 30 09:41:49 -17.564197 0.000000
BFGS: 31 09:41:50 -17.564197 0.000000
Minimization converged after 31 steps.
Maximum force component: 7.941195587939966e-11 eV/Angstrom
Maximum stress component: 1.1619972244335962e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co']
basis = [[7.67010064e-37 3.33333333e-01 2.50000000e-01]
[0.00000000e+00 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([[2.5186760703326865, 1.5212784688077482e-36, 0.0], [1.6379128626992864e-36, 4.362474922222416, 0.0], [0.0, 0.0, 4.0557388902070315]])
forces = [[-3.10450795e-32 7.94119559e-11 -3.90553449e-33]
[ 1.55225397e-32 -7.94119559e-11 0.00000000e+00]
[ 3.88063493e-33 7.94119559e-11 -4.68664139e-33]
[-2.98156130e-47 -7.94119559e-11 0.00000000e+00]]
stress = [-1.16199722e-10 3.06415961e-11 -3.10559740e-11 0.00000000e+00
0.00000000e+00 -2.80449848e-34]
energy per atom = -4.391049342001397
===============================================
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.