element(s):
['Co']
AFLOW prototype label:
A_tP28_136_f2ij
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335']
model name:
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Co', 'Co', 'Co']
representative atom coordinates = [[0.39891892 0.39891892 0. ]
[0.46202824 0.13579192 0. ]
[0.73936315 0.06216105 0. ]
[0.17883161 0.17883161 0.25183335]]
spacegroup = 136
cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]]
=========================================
Step Time Energy fmax
BFGS: 0 17:49:45 -109.417811 0.526832
BFGS: 1 17:49:45 -109.475224 0.438194
BFGS: 2 17:49:46 -109.602115 0.309469
BFGS: 3 17:49:46 -109.609385 0.304093
BFGS: 4 17:49:46 -109.658308 0.253867
BFGS: 5 17:49:46 -109.684705 0.242728
BFGS: 6 17:49:46 -109.704769 0.249290
BFGS: 7 17:49:46 -109.724262 0.195053
BFGS: 8 17:49:46 -109.742635 0.167132
BFGS: 9 17:49:46 -109.754262 0.116406
BFGS: 10 17:49:46 -109.760595 0.141185
BFGS: 11 17:49:47 -109.765593 0.117297
BFGS: 12 17:49:47 -109.768303 0.055214
BFGS: 13 17:49:47 -109.769277 0.024213
BFGS: 14 17:49:47 -109.769486 0.019271
BFGS: 15 17:49:47 -109.769580 0.020404
BFGS: 16 17:49:47 -109.769669 0.020395
BFGS: 17 17:49:48 -109.769732 0.019032
BFGS: 18 17:49:48 -109.769774 0.017185
BFGS: 19 17:49:49 -109.769811 0.015433
BFGS: 20 17:49:50 -109.769854 0.013929
BFGS: 21 17:49:50 -109.769892 0.013367
BFGS: 22 17:49:51 -109.769923 0.013569
BFGS: 23 17:49:52 -109.769954 0.013796
BFGS: 24 17:49:52 -109.769999 0.013311
BFGS: 25 17:49:52 -109.770058 0.011138
BFGS: 26 17:49:52 -109.770106 0.008859
BFGS: 27 17:49:52 -109.770130 0.008422
BFGS: 28 17:49:52 -109.770143 0.006211
BFGS: 29 17:49:53 -109.770156 0.003338
BFGS: 30 17:49:53 -109.770167 0.003192
BFGS: 31 17:49:54 -109.770172 0.002577
BFGS: 32 17:49:54 -109.770174 0.002157
BFGS: 33 17:49:54 -109.770174 0.001931
BFGS: 34 17:49:55 -109.770176 0.001532
BFGS: 35 17:49:55 -109.770179 0.001618
BFGS: 36 17:49:55 -109.770185 0.001890
BFGS: 37 17:49:55 -109.770190 0.001639
BFGS: 38 17:49:55 -109.770192 0.000649
BFGS: 39 17:49:55 -109.770192 0.000090
BFGS: 40 17:49:55 -109.770192 0.000005
BFGS: 41 17:49:55 -109.770192 0.000001
BFGS: 42 17:49:56 -109.770192 0.000000
BFGS: 43 17:49:56 -109.770192 0.000000
Minimization converged after 43 steps.
Maximum force component: 7.3703431604913734e-09 eV/Angstrom
Maximum stress component: 3.3949187242074984e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co']
basis = [[4.00350571e-01 4.00350571e-01 0.00000000e+00]
[5.99649429e-01 5.99649429e-01 4.83487005e-33]
[9.96494287e-02 9.00350571e-01 5.00000000e-01]
[9.00350571e-01 9.96494287e-02 5.00000000e-01]
[4.68418690e-01 1.34465272e-01 7.25230508e-33]
[5.31581310e-01 8.65534728e-01 0.00000000e+00]
[3.65534728e-01 9.68418690e-01 5.00000000e-01]
[6.34465272e-01 3.15813101e-02 5.00000000e-01]
[3.15813101e-02 6.34465272e-01 5.00000000e-01]
[9.68418690e-01 3.65534728e-01 5.00000000e-01]
[1.34465272e-01 4.68418690e-01 4.51254538e-33]
[8.65534728e-01 5.31581310e-01 0.00000000e+00]
[7.47380876e-01 5.87298803e-02 0.00000000e+00]
[2.52619124e-01 9.41270120e-01 9.66974010e-34]
[4.41270120e-01 2.47380876e-01 5.00000000e-01]
[5.58729880e-01 7.52619124e-01 5.00000000e-01]
[7.52619124e-01 5.58729880e-01 5.00000000e-01]
[2.47380876e-01 4.41270120e-01 5.00000000e-01]
[5.87298803e-02 7.47380876e-01 9.66974010e-34]
[9.41270120e-01 2.52619124e-01 0.00000000e+00]
[1.85071001e-01 1.85071001e-01 2.52296436e-01]
[8.14928999e-01 8.14928999e-01 2.52296436e-01]
[3.14928999e-01 6.85071001e-01 7.52296436e-01]
[6.85071001e-01 3.14928999e-01 7.52296436e-01]
[3.14928999e-01 6.85071001e-01 2.47703564e-01]
[6.85071001e-01 3.14928999e-01 2.47703564e-01]
[1.85071001e-01 1.85071001e-01 7.47703564e-01]
[8.14928999e-01 8.14928999e-01 7.47703564e-01]]
cellpar = Cell([[8.94136519015663, -3.4162567267722794e-36, -4.7685755984495213e-32], [-6.968329435745706e-36, 8.94136519015663, -1.4440266403481956e-17], [1.9216879847660138e-32, -7.755698955673547e-18, 4.780099379126457]])
forces = [[-1.83885723e-09 -1.83885723e-09 2.96976126e-27]
[ 1.83885723e-09 1.83885723e-09 -2.96971707e-27]
[ 1.83885723e-09 -1.83885723e-09 2.96971707e-27]
[-1.83885723e-09 1.83885723e-09 -2.96976126e-27]
[ 3.08696006e-10 5.20907863e-09 -8.41263962e-27]
[-3.08696006e-10 -5.20907863e-09 8.41261016e-27]
[-5.20907863e-09 3.08696006e-10 -4.98542725e-28]
[ 5.20907863e-09 -3.08696006e-10 4.98548248e-28]
[-3.08696006e-10 5.20907863e-09 -8.41262489e-27]
[ 3.08696006e-10 -5.20907863e-09 8.41263870e-27]
[ 5.20907863e-09 3.08696006e-10 -4.98557455e-28]
[-5.20907863e-09 -3.08696006e-10 4.98527995e-28]
[ 7.37034316e-09 -1.40754780e-10 2.27318365e-28]
[-7.37034316e-09 1.40754780e-10 -2.27318365e-28]
[ 1.40754780e-10 7.37034316e-09 -1.19030726e-26]
[-1.40754780e-10 -7.37034316e-09 1.19030726e-26]
[-7.37034316e-09 -1.40754780e-10 2.27329413e-28]
[ 7.37034316e-09 1.40754780e-10 -2.27329413e-28]
[-1.40754780e-10 7.37034316e-09 -1.19030726e-26]
[ 1.40754780e-10 -7.37034316e-09 1.19030726e-26]
[-2.93632567e-09 -2.93632567e-09 -6.91081268e-09]
[ 2.93632567e-09 2.93632567e-09 -6.91081268e-09]
[ 2.93632567e-09 -2.93632567e-09 -6.91081268e-09]
[-2.93632567e-09 2.93632567e-09 -6.91081268e-09]
[ 2.93632567e-09 -2.93632567e-09 6.91081268e-09]
[-2.93632567e-09 2.93632567e-09 6.91081268e-09]
[-2.93632567e-09 -2.93632567e-09 6.91081268e-09]
[ 2.93632567e-09 2.93632567e-09 6.91081268e-09]]
stress = [ 1.92641087e-10 1.92641087e-10 3.39491872e-10 -1.89011542e-26
1.44194835e-34 -3.32392502e-51]
energy per atom = -3.92036400560004
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0