element(s):
['Ca', 'Zn']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.614', '1.5817955', '0.55907083', '0.16614566']
model name:
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Zn', 'Zn']
representative atom coordinates = [[0.33333333 0.66666667 0.05907083]
[0. 0. 0. ]
[0.83385434 0.66770868 0.25 ]]
spacegroup = 194
cell = [[5.614, 0, 0], [-2.807, 4.8618666168458, 0], [0, 0, 8.8802]]
=========================================
Step Time Energy fmax
BFGS: 0 14:12:42 -18.900677 0.238489
BFGS: 1 14:12:42 -18.903009 0.231898
BFGS: 2 14:12:42 -18.918500 0.149234
BFGS: 3 14:12:42 -18.919371 0.140192
BFGS: 4 14:12:42 -18.924718 0.087220
BFGS: 5 14:12:42 -18.928634 0.073830
BFGS: 6 14:12:42 -18.931086 0.036523
BFGS: 7 14:12:42 -18.931614 0.038164
BFGS: 8 14:12:42 -18.931730 0.035221
BFGS: 9 14:12:42 -18.931860 0.034497
BFGS: 10 14:12:42 -18.932146 0.036058
BFGS: 11 14:12:42 -18.932556 0.031268
BFGS: 12 14:12:42 -18.932955 0.027237
BFGS: 13 14:12:42 -18.933189 0.035831
BFGS: 14 14:12:42 -18.933357 0.037311
BFGS: 15 14:12:42 -18.933621 0.034824
BFGS: 16 14:12:42 -18.934086 0.026362
BFGS: 17 14:12:42 -18.934655 0.015694
BFGS: 18 14:12:42 -18.934997 0.009038
BFGS: 19 14:12:42 -18.935071 0.001890
BFGS: 20 14:12:42 -18.935077 0.000287
BFGS: 21 14:12:42 -18.935077 0.000019
BFGS: 22 14:12:42 -18.935077 0.000002
BFGS: 23 14:12:42 -18.935077 0.000000
BFGS: 24 14:12:42 -18.935077 0.000000
BFGS: 25 14:12:42 -18.935077 0.000000
Minimization converged after 25 steps.
Maximum force component: 1.6678195737003644e-09 eV/Angstrom
Maximum stress component: 2.6444239042786718e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn']
basis = [[3.33333330e-01 6.66666670e-01 6.05885376e-02]
[6.66666663e-01 3.33333337e-01 5.60588538e-01]
[6.66666663e-01 3.33333337e-01 9.39411462e-01]
[3.33333330e-01 6.66666670e-01 4.39411462e-01]
[9.99999997e-01 3.33333326e-09 0.00000000e+00]
[9.99999997e-01 3.33333326e-09 5.00000000e-01]
[8.32391476e-01 6.64782962e-01 2.50000000e-01]
[3.35217038e-01 1.67608524e-01 2.50000000e-01]
[8.32391476e-01 1.67608524e-01 2.50000000e-01]
[1.67608517e-01 3.35217045e-01 7.50000000e-01]
[6.64782955e-01 8.32391483e-01 7.50000000e-01]
[1.67608517e-01 8.32391483e-01 7.50000000e-01]]
cellpar = Cell([[5.617071169830014, 6.124824346028845e-19, -3.69113488127659e-37], [-2.808535584915007, 4.864526327937968, 7.889498617195213e-37], [5.4241808009947e-37, 7.684779797495125e-36, 9.070356487476808]])
forces = [[ 6.34661020e-32 -2.99799581e-32 1.06060563e-09]
[-4.61571651e-32 7.99465551e-32 1.06060563e-09]
[-8.36598617e-32 4.99665969e-33 -1.06060563e-09]
[ 4.61571651e-32 -3.99732775e-32 -1.06060563e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-8.16818505e-26 1.66781957e-09 -6.98754847e-33]
[-1.44437412e-09 -8.33909787e-10 -8.69525782e-48]
[ 1.44437412e-09 -8.33909787e-10 2.79501939e-32]
[ 2.00845839e-26 -1.66781957e-09 9.31673129e-33]
[ 1.44437412e-09 8.33909787e-10 -1.86334626e-32]
[-1.44437412e-09 8.33909787e-10 -9.31673129e-33]]
stress = [-2.64442390e-11 -2.64442390e-11 1.45452775e-11 3.49193023e-35
2.01606686e-35 3.50012441e-27]
energy per atom = -1.577923067711688
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0