element(s):
['Cu', 'Pd']
AFLOW prototype label:
A4B_tP20_84_afjk_j
Parameter names:
['a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8821', '1.2387753', '0.19168115', '0.60497871', '0.39735609', '0.20897351', '0.096119841', '0.29718957', '0.2495781']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pd']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.25 ]
[0.19168115 0.60497871 0. ]
[0.09611984 0.29718957 0.2495781 ]
[0.39735609 0.20897351 0. ]]
spacegroup = 84
cell = [[5.8821, 0, 0], [0, 5.8821, 0], [0, 0, 7.2866]]
=========================================
Step Time Energy fmax
BFGS: 0 18:14:04 -312.519577 4.5963
BFGS: 1 18:14:04 -313.035781 3.7258
BFGS: 2 18:14:04 -313.563136 1.9333
BFGS: 3 18:14:04 -313.734930 1.4499
BFGS: 4 18:14:05 -313.847774 0.9628
BFGS: 5 18:14:05 -313.919736 0.7914
BFGS: 6 18:14:05 -313.934941 0.9675
BFGS: 7 18:14:05 -313.956863 0.9892
BFGS: 8 18:14:05 -313.993389 0.7276
BFGS: 9 18:14:05 -314.020864 0.4482
BFGS: 10 18:14:05 -314.036210 0.1674
BFGS: 11 18:14:05 -314.038400 0.0124
BFGS: 12 18:14:05 -314.038403 0.0024
BFGS: 13 18:14:05 -314.038403 0.0003
BFGS: 14 18:14:05 -314.038403 0.0001
BFGS: 15 18:14:05 -314.038403 0.0000
BFGS: 16 18:14:06 -314.038403 0.0000
BFGS: 17 18:14:06 -314.038403 0.0000
BFGS: 18 18:14:06 -314.038403 0.0000
Minimization converged after 18 steps.
Maximum force component: 1.4872564540590466e-09 eV/Angstrom
Maximum stress component: 7.735371562578163e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[9.43634130e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[1.96859601e-01 6.01877678e-01 1.57373373e-34]
[8.03140399e-01 3.98122322e-01 7.86866866e-35]
[3.98122322e-01 1.96859601e-01 5.00000000e-01]
[6.01877678e-01 8.03140399e-01 5.00000000e-01]
[9.93115038e-02 2.98890032e-01 2.49194993e-01]
[9.00688496e-01 7.01109968e-01 2.49194993e-01]
[7.01109968e-01 9.93115038e-02 7.49194993e-01]
[2.98890032e-01 9.00688496e-01 7.49194993e-01]
[9.00688496e-01 7.01109968e-01 7.50805007e-01]
[9.93115038e-02 2.98890032e-01 7.50805007e-01]
[2.98890032e-01 9.00688496e-01 2.50805007e-01]
[7.01109968e-01 9.93115038e-02 2.50805007e-01]
[4.00031689e-01 2.02069743e-01 1.04915582e-34]
[5.99968311e-01 7.97930257e-01 2.62288955e-34]
[7.97930257e-01 4.00031689e-01 5.00000000e-01]
[2.02069743e-01 5.99968311e-01 5.00000000e-01]]
cellpar = Cell([[5.800788626482752, -8.779280410834308e-19, -1.6247880169906023e-31], [8.779280410834312e-19, 5.800788626482753, 2.3891786287201665e-18], [9.312505799746092e-32, 3.078729471735002e-18, 7.342779427004625]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.14400384e-30 1.73140777e-49 3.20432936e-62]
[ 3.46281555e-49 2.28800768e-30 9.42364808e-49]
[ 5.77180644e-10 -3.63305865e-10 -1.49997303e-28]
[-5.77180644e-10 3.63305865e-10 1.49635276e-28]
[ 3.63305865e-10 5.77180644e-10 2.37724170e-28]
[-3.63305865e-10 -5.77180644e-10 -2.38086197e-28]
[ 7.59778332e-11 6.84372225e-10 2.18585974e-10]
[-7.59778332e-11 -6.84372225e-10 2.18585974e-10]
[-6.84372225e-10 7.59778332e-11 2.18585974e-10]
[ 6.84372225e-10 -7.59778332e-11 2.18585974e-10]
[-7.59778332e-11 -6.84372225e-10 -2.18585974e-10]
[ 7.59778332e-11 6.84372225e-10 -2.18585974e-10]
[ 6.84372225e-10 -7.59778332e-11 -2.18585974e-10]
[-6.84372225e-10 7.59778332e-11 -2.18585974e-10]
[-5.10398491e-10 1.48725645e-09 6.12558320e-28]
[ 5.10398491e-10 -1.48725645e-09 -6.12558320e-28]
[-1.48725645e-09 -5.10398491e-10 -2.10218514e-28]
[ 1.48725645e-09 5.10398491e-10 2.10218514e-28]]
stress = [-7.73537156e-12 -7.73537156e-12 -3.59840242e-13 -4.77979568e-28
9.07910636e-44 -1.17218553e-32]
energy per atom = -15.701920168973876
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0