element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719']
model name:
MEAM_LAMMPS_KimLee_2008_CuZr__MO_407917731909_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Zr']
representative atom coordinates = [[0. 0.56865493 0.25 ]
[0. 0.84481719 0.25 ]]
spacegroup = 63
cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]]
=========================================
Step Time Energy fmax
BFGS: 0 12:02:11 -40.044247 0.911944
BFGS: 1 12:02:11 -40.057416 0.902847
BFGS: 2 12:02:11 -40.105973 0.888756
BFGS: 3 12:02:11 -40.153766 0.887394
BFGS: 4 12:02:11 -40.201662 0.878946
BFGS: 5 12:02:11 -40.249027 0.846238
BFGS: 6 12:02:11 -40.294211 0.782679
BFGS: 7 12:02:11 -40.334904 0.863284
BFGS: 8 12:02:11 -40.369039 0.902370
BFGS: 9 12:02:11 -40.395943 0.905168
BFGS: 10 12:02:11 -40.417162 0.881105
BFGS: 11 12:02:11 -40.436300 0.837830
BFGS: 12 12:02:11 -40.457490 0.775676
BFGS: 13 12:02:11 -40.484124 0.676864
BFGS: 14 12:02:11 -40.505390 0.593513
BFGS: 15 12:02:11 -40.529113 0.674218
BFGS: 16 12:02:11 -40.549793 0.734702
BFGS: 17 12:02:11 -40.576278 0.678134
BFGS: 18 12:02:11 -40.603070 0.485527
BFGS: 19 12:02:11 -40.621783 0.288963
BFGS: 20 12:02:11 -40.633733 0.279987
BFGS: 21 12:02:11 -40.642674 0.278902
BFGS: 22 12:02:11 -40.652832 0.253606
BFGS: 23 12:02:11 -40.664938 0.232521
BFGS: 24 12:02:11 -40.676103 0.188486
BFGS: 25 12:02:11 -40.686557 0.109977
BFGS: 26 12:02:11 -40.690419 0.099996
BFGS: 27 12:02:11 -40.691152 0.099926
BFGS: 28 12:02:11 -40.691490 0.096850
BFGS: 29 12:02:11 -40.692686 0.085279
BFGS: 30 12:02:11 -40.694871 0.064588
BFGS: 31 12:02:11 -40.698548 0.072377
BFGS: 32 12:02:11 -40.701784 0.058506
BFGS: 33 12:02:11 -40.703685 0.023356
BFGS: 34 12:02:11 -40.703933 0.004641
BFGS: 35 12:02:11 -40.703944 0.000625
BFGS: 36 12:02:11 -40.703944 0.000128
BFGS: 37 12:02:11 -40.703944 0.000012
BFGS: 38 12:02:11 -40.703944 0.000002
BFGS: 39 12:02:11 -40.703944 0.000000
BFGS: 40 12:02:11 -40.703944 0.000000
BFGS: 41 12:02:11 -40.703944 0.000000
Minimization converged after 41 steps.
Maximum force component: 2.3601318512381235e-09 eV/Angstrom
Maximum stress component: 1.6106023266797018e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[0.00000000e+00 5.74752521e-01 2.50000000e-01]
[0.00000000e+00 4.25247479e-01 7.50000000e-01]
[5.00000000e-01 7.47525211e-02 2.50000000e-01]
[5.00000000e-01 9.25247479e-01 7.50000000e-01]
[4.12745454e-36 8.52205166e-01 2.50000000e-01]
[0.00000000e+00 1.47794834e-01 7.50000000e-01]
[5.00000000e-01 3.52205166e-01 2.50000000e-01]
[5.00000000e-01 6.47794834e-01 7.50000000e-01]]
cellpar = Cell([[3.4006762562549095, 7.293933879070779e-36, 0.0], [-4.127620018334889e-35, 9.896124851921716, 0.0], [0.0, 0.0, 4.175303808730978]])
forces = [[-2.09582855e-32 -2.36013185e-09 0.00000000e+00]
[ 1.04791428e-32 2.36013185e-09 0.00000000e+00]
[-2.09582855e-32 -2.36013185e-09 0.00000000e+00]
[-9.84398198e-45 2.36013185e-09 0.00000000e+00]
[ 2.09582855e-32 2.29509759e-09 0.00000000e+00]
[-2.09582855e-32 -2.29509759e-09 0.00000000e+00]
[ 2.09582855e-32 2.29509759e-09 -2.05858371e-31]
[-2.09582855e-32 -2.29509759e-09 2.05858371e-31]]
stress = [-8.99312108e-11 -1.47246042e-10 -1.61060233e-10 0.00000000e+00
0.00000000e+00 4.82579491e-45]
energy per atom = -5.087993032548881
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0