element(s):
['Cu', 'Mg', 'Si']
AFLOW prototype label:
A3B2C_hP12_194_h_f_a
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:
['5.0278', '1.5730936', '0.56087554', '0.16836807']
model name:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Mg', 'Si']
representative atom coordinates = [[0.16836807 0.33673614 0.25 ]
[0.33333333 0.66666667 0.56087554]
[0. 0. 0. ]]
spacegroup = 194
cell = [[5.0278, 0, 0], [-2.5139, 4.3542025251474, 0], [0, 0, 7.9092]]
=========================================
Step Time Energy fmax
BFGS: 0 16:32:25 -37.937866 1.198949
BFGS: 1 16:32:25 -37.981480 1.126068
BFGS: 2 16:32:25 -38.090829 0.877923
BFGS: 3 16:32:26 -38.167824 0.577165
BFGS: 4 16:32:26 -38.207474 0.352381
BFGS: 5 16:32:26 -38.217389 0.549895
BFGS: 6 16:32:26 -38.226736 0.598974
BFGS: 7 16:32:26 -38.252946 0.530668
BFGS: 8 16:32:26 -38.266517 0.303779
BFGS: 9 16:32:26 -38.270142 0.146346
BFGS: 10 16:32:26 -38.271717 0.076185
BFGS: 11 16:32:26 -38.272827 0.054510
BFGS: 12 16:32:26 -38.273655 0.041448
BFGS: 13 16:32:26 -38.273998 0.019322
BFGS: 14 16:32:26 -38.274053 0.004582
BFGS: 15 16:32:26 -38.274056 0.000422
BFGS: 16 16:32:26 -38.274056 0.000432
BFGS: 17 16:32:27 -38.274056 0.000383
BFGS: 18 16:32:27 -38.274056 0.000169
BFGS: 19 16:32:27 -38.274056 0.000052
BFGS: 20 16:32:27 -38.274056 0.000010
BFGS: 21 16:32:27 -38.274056 0.000001
BFGS: 22 16:32:27 -38.274056 0.000000
BFGS: 23 16:32:27 -38.274056 0.000000
Minimization converged after 23 steps.
Maximum force component: 8.875999078687424e-10 eV/Angstrom
Maximum stress component: 2.4413046969171463e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si']
basis = [[1.65642403e-01 3.31284805e-01 2.50000000e-01]
[6.68715195e-01 8.34357597e-01 2.50000000e-01]
[1.65642403e-01 8.34357597e-01 2.50000000e-01]
[8.34357597e-01 6.68715195e-01 7.50000000e-01]
[3.31284805e-01 1.65642403e-01 7.50000000e-01]
[8.34357597e-01 1.65642403e-01 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 5.59801891e-01]
[6.66666667e-01 3.33333333e-01 5.98018906e-02]
[6.66666667e-01 3.33333333e-01 4.40198109e-01]
[3.33333333e-01 6.66666667e-01 9.40198109e-01]
[0.00000000e+00 4.79140423e-51 0.00000000e+00]
[0.00000000e+00 2.52671707e-52 5.00000000e-01]]
cellpar = Cell([[5.152965944327691, 1.2095707340440007e-17, -9.016816840054778e-38], [-2.5764829721638454, 4.462599412623851, -2.3550919755181447e-37], [1.149955108717009e-36, 4.540555166317091e-37, 7.966974933008172]])
forces = [[ 1.81097486e-26 -8.22640269e-10 7.85604382e-31]
[ 7.12427371e-10 4.11320135e-10 5.23736255e-31]
[-7.12427371e-10 4.11320135e-10 -1.33961591e-47]
[ 1.86873042e-26 8.22640269e-10 -7.85604382e-31]
[-7.12427371e-10 -4.11320135e-10 5.23736255e-31]
[ 7.12427371e-10 -4.11320135e-10 -1.04747251e-30]
[ 5.71636881e-31 -1.83352615e-31 -8.87599908e-10]
[ 3.38747782e-31 5.86728369e-31 -8.87599908e-10]
[-3.68851344e-31 5.21409000e-32 8.87599908e-10]
[ 4.23434727e-31 1.46682092e-31 8.87599908e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 3.17838874e-11 3.17838874e-11 2.44130470e-10 -1.29430275e-32
-1.60128437e-33 1.42329658e-26]
energy per atom = -3.1895046915014067
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0