element(s):
['As']
AFLOW prototype label:
A_oC8_64_f
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7069', '3.081119', '1.2628072', '0.89382466', '0.06854721']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols = ['As']
representative atom coordinates = [[0. 0.89382466 0.06854721]]
spacegroup = 64
cell = [[3.7069, 0, 0], [0, 11.4214, 0], [0, 0, 4.6811]]
=========================================
Step Time Energy fmax
BFGS: 0 16:50:38 -21.143293 0.531126
BFGS: 1 16:50:39 -21.170591 0.468502
BFGS: 2 16:50:39 -21.250896 0.105748
BFGS: 3 16:50:39 -21.252277 0.100572
BFGS: 4 16:50:39 -21.255110 0.129214
BFGS: 5 16:50:39 -21.255974 0.133310
BFGS: 6 16:50:39 -21.256618 0.137671
BFGS: 7 16:50:39 -21.258407 0.159601
BFGS: 8 16:50:39 -21.264839 0.234392
BFGS: 9 16:50:39 -21.286244 0.402399
BFGS: 10 16:50:39 -21.335077 0.660912
BFGS: 11 16:50:39 -21.423519 0.982600
BFGS: 12 16:50:39 -21.566917 1.332222
BFGS: 13 16:50:39 -21.775180 1.612912
BFGS: 14 16:50:39 -22.021944 1.698112
BFGS: 15 16:50:39 -22.227716 1.599275
BFGS: 16 16:50:39 -22.354404 1.448811
BFGS: 17 16:50:39 -22.439098 1.297034
BFGS: 18 16:50:39 -22.506804 1.144351
BFGS: 19 16:50:40 -22.565838 0.988303
BFGS: 20 16:50:40 -22.619159 0.811454
BFGS: 21 16:50:40 -22.668801 0.652887
BFGS: 22 16:50:40 -22.716958 0.657769
BFGS: 23 16:50:40 -22.764757 0.638785
BFGS: 24 16:50:40 -22.811705 0.597237
BFGS: 25 16:50:40 -22.855171 0.539325
BFGS: 26 16:50:40 -22.893991 0.468245
BFGS: 27 16:50:40 -22.928887 0.387908
BFGS: 28 16:50:40 -22.954997 0.307758
BFGS: 29 16:50:40 -22.976027 0.262530
BFGS: 30 16:50:40 -22.989031 0.303099
BFGS: 31 16:50:40 -23.000790 0.252080
BFGS: 32 16:50:40 -23.010924 0.244103
BFGS: 33 16:50:40 -23.014992 0.272795
BFGS: 34 16:50:40 -23.017836 0.272897
BFGS: 35 16:50:40 -23.020507 0.249639
BFGS: 36 16:50:40 -23.024361 0.195705
BFGS: 37 16:50:40 -23.029728 0.099099
BFGS: 38 16:50:40 -23.034039 0.072479
BFGS: 39 16:50:40 -23.035708 0.024700
BFGS: 40 16:50:40 -23.035966 0.005511
BFGS: 41 16:50:40 -23.035973 0.001333
BFGS: 42 16:50:40 -23.035973 0.000178
BFGS: 43 16:50:40 -23.035973 0.000032
BFGS: 44 16:50:41 -23.035973 0.000002
BFGS: 45 16:50:41 -23.035973 0.000000
BFGS: 46 16:50:41 -23.035973 0.000000
Minimization converged after 46 steps.
Maximum force component: 2.6287461456130853e-09 eV/Angstrom
Maximum stress component: 2.3058320211817016e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As']
basis = [[0.00000000e+00 8.89115534e-01 4.07425252e-02]
[0.00000000e+00 6.10884466e-01 5.40742525e-01]
[2.18318866e-33 3.89115534e-01 4.59257475e-01]
[7.21775042e-34 1.10884466e-01 9.59257475e-01]
[5.00000000e-01 3.89115534e-01 4.07425252e-02]
[5.00000000e-01 1.10884466e-01 5.40742525e-01]
[5.00000000e-01 8.89115534e-01 4.59257475e-01]
[5.00000000e-01 6.10884466e-01 9.59257475e-01]]
cellpar = Cell([[3.5559417872148087, 4.2958358495146707e-36, 0.0], [2.591045121095697e-37, 11.515223087570945, 0.0], [0.0, 0.0, 4.059176685798395]])
forces = [[-8.76607330e-32 -2.62874615e-09 2.48108193e-09]
[ 8.76607330e-32 2.62874615e-09 2.48108193e-09]
[-8.76607330e-32 -2.62874615e-09 -2.48108193e-09]
[ 5.91495260e-47 2.62874615e-09 -2.48108193e-09]
[-8.76607330e-32 -2.62874615e-09 2.48108193e-09]
[ 4.38303665e-32 2.62874615e-09 2.48108193e-09]
[-8.76607330e-32 -2.62874615e-09 -2.48108193e-09]
[ 5.91495260e-47 2.62874615e-09 -2.48108193e-09]]
stress = [-1.36967387e-10 -1.61553627e-10 -2.30583202e-10 0.00000000e+00
0.00000000e+00 1.17585426e-36]
energy per atom = -2.8794966115884635
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0