element(s):
['Ce', 'Si']
AFLOW prototype label:
AB2_tI12_141_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['4.0873', '3.5120006', '0.45793501']
Parameter values for parameter set 1:
['4.2713', '3.2840587', '0.29037667']
Parameter values for parameter set 2:
['4.0235', '3.6801789', '0.29237114']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.58293501]]
spacegroup = 141
cell = [[4.0873, 0, 0], [0, 4.0873, 0], [0, 0, 14.3546]]
=========================================
Step Time Energy fmax
BFGS: 0 14:14:19 -36.047957 2.0321
BFGS: 1 14:14:19 -36.140890 2.0080
BFGS: 2 14:14:19 -36.295330 1.9571
BFGS: 3 14:14:19 -36.443801 1.8973
BFGS: 4 14:14:19 -36.586250 1.8292
BFGS: 5 14:14:19 -36.722309 1.7533
BFGS: 6 14:14:19 -36.851500 1.6696
BFGS: 7 14:14:19 -36.973303 1.5783
BFGS: 8 14:14:19 -37.087189 1.4794
BFGS: 9 14:14:19 -37.192635 1.3733
BFGS: 10 14:14:19 -37.289135 1.2601
BFGS: 11 14:14:19 -37.376204 1.1401
BFGS: 12 14:14:19 -37.453392 1.0136
BFGS: 13 14:14:19 -37.520287 0.8810
BFGS: 14 14:14:20 -37.576523 0.7429
BFGS: 15 14:14:20 -37.621792 0.5996
BFGS: 16 14:14:20 -37.655854 0.4519
BFGS: 17 14:14:20 -37.678565 0.3003
BFGS: 18 14:14:20 -37.689952 0.1459
BFGS: 19 14:14:20 -37.691655 0.0798
BFGS: 20 14:14:20 -37.691925 0.0810
BFGS: 21 14:14:20 -37.696110 0.0706
BFGS: 22 14:14:20 -37.697885 0.0396
BFGS: 23 14:14:20 -37.698555 0.0155
BFGS: 24 14:14:20 -37.698589 0.0026
BFGS: 25 14:14:20 -37.698592 0.0012
BFGS: 26 14:14:20 -37.698592 0.0006
BFGS: 27 14:14:20 -37.698592 0.0001
BFGS: 28 14:14:20 -37.698592 0.0000
BFGS: 29 14:14:20 -37.698592 0.0000
BFGS: 30 14:14:20 -37.698592 0.0000
BFGS: 31 14:14:20 -37.698592 0.0000
Minimization converged after 31 steps.
Maximum force component: 5.763596893884822e-10 eV/Angstrom
Maximum stress component: 3.711570691363929e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.03843949e-32 1.54380024e-33 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 2.29669212e-32 7.50000000e-01]
[2.95682904e-34 1.20673654e-32 5.83907703e-01]
[5.00000000e-01 5.00000000e-01 8.39077035e-02]
[0.00000000e+00 5.00000000e-01 8.33907703e-01]
[5.00000000e-01 1.26512702e-32 3.33907703e-01]
[5.00000000e-01 1.84903179e-33 1.66092297e-01]
[3.30609851e-33 5.00000000e-01 6.66092297e-01]
[5.00000000e-01 5.00000000e-01 9.16092297e-01]
[1.88613833e-32 1.08995558e-32 4.16092297e-01]]
cellpar = Cell([[3.958035666940153, -4.062597010612534e-37, 4.0758959431884046e-40], [1.6978106389099385e-37, 3.958035666940152, -4.733108508760859e-18], [-1.7554792568168553e-40, -1.736144264511715e-17, 13.192054004818376]])
forces = [[-1.70752947e-31 -4.87865562e-32 1.62604620e-31]
[-1.95146225e-31 1.09769752e-31 3.25209239e-31]
[ 9.75731125e-32 -6.09831953e-32 -8.13023099e-32]
[ 8.69010533e-32 4.54742143e-49 -3.45534817e-31]
[ 1.21966391e-32 7.58324769e-28 -5.76359689e-10]
[ 7.66967357e-51 7.58568702e-28 -5.76359689e-10]
[ 4.87865562e-32 7.58519916e-28 -5.76359689e-10]
[ 4.87865562e-32 7.58349163e-28 -5.76359689e-10]
[ 1.46359669e-31 -7.58617489e-28 5.76359689e-10]
[-4.26882367e-32 -7.58544309e-28 5.76359689e-10]
[ 4.87865562e-32 -7.58458932e-28 5.76359689e-10]
[-7.31798344e-32 -7.58458932e-28 5.76359689e-10]]
stress = [-8.12038002e-12 -8.12038002e-12 -3.71157069e-11 3.68437423e-29
5.37858116e-51 7.45357087e-65]
energy per atom = -3.0943925693372663
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.41537667]]
spacegroup = 141
cell = [[4.2713, 0, 0], [0, 4.2713, 0], [0, 0, 14.0272]]
=========================================
Step Time Energy fmax
BFGS: 0 14:14:21 -35.284652 2.0142
BFGS: 1 14:14:21 -35.397605 1.9717
BFGS: 2 14:14:21 -35.588365 1.9031
BFGS: 3 14:14:21 -35.774297 1.8341
BFGS: 4 14:14:22 -35.955873 1.7619
BFGS: 5 14:14:22 -36.132832 1.6848
BFGS: 6 14:14:22 -36.304595 1.6016
BFGS: 7 14:14:22 -36.470419 1.5111
BFGS: 8 14:14:22 -36.629465 1.4128
BFGS: 9 14:14:22 -36.780836 1.3059
BFGS: 10 14:14:22 -36.923584 1.1901
BFGS: 11 14:14:22 -37.056723 1.0651
BFGS: 12 14:14:22 -37.179234 0.9309
BFGS: 13 14:14:22 -37.290062 0.8165
BFGS: 14 14:14:22 -37.388120 0.7279
BFGS: 15 14:14:22 -37.472279 0.6318
BFGS: 16 14:14:22 -37.541350 0.5275
BFGS: 17 14:14:22 -37.594048 0.4145
BFGS: 18 14:14:22 -37.628895 0.2908
BFGS: 19 14:14:22 -37.643843 0.2632
BFGS: 20 14:14:22 -37.645854 0.2823
BFGS: 21 14:14:22 -37.657904 0.3271
BFGS: 22 14:14:22 -37.671926 0.3006
BFGS: 23 14:14:22 -37.683746 0.2245
BFGS: 24 14:14:22 -37.692560 0.1309
BFGS: 25 14:14:22 -37.697689 0.0726
BFGS: 26 14:14:22 -37.698453 0.0345
BFGS: 27 14:14:22 -37.698540 0.0177
BFGS: 28 14:14:22 -37.698583 0.0031
BFGS: 29 14:14:22 -37.698590 0.0007
BFGS: 30 14:14:22 -37.698592 0.0001
BFGS: 31 14:14:22 -37.698592 0.0000
BFGS: 32 14:14:22 -37.698592 0.0000
BFGS: 33 14:14:22 -37.698592 0.0000
BFGS: 34 14:14:22 -37.698592 0.0000
Minimization converged after 34 steps.
Maximum force component: 2.0267058103597848e-09 eV/Angstrom
Maximum stress component: 5.736619309192544e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 6.96168897e-33 1.46819374e-32]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 4.67123822e-33 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 4.16092297e-01]
[5.00000000e-01 5.00000000e-01 9.16092297e-01]
[2.10638870e-33 5.00000000e-01 6.66092297e-01]
[5.00000000e-01 1.16780955e-33 1.66092297e-01]
[5.00000000e-01 0.00000000e+00 3.33907703e-01]
[0.00000000e+00 5.00000000e-01 8.33907703e-01]
[5.00000000e-01 5.00000000e-01 8.39077035e-02]
[1.24559055e-32 0.00000000e+00 5.83907703e-01]]
cellpar = Cell([[3.95803566691349, -1.8325434831970829e-37, 6.415447913731581e-39], [-2.4338725510994043e-37, 3.958035666913491, -9.439490962010984e-18], [-1.939636757269135e-53, -3.0044978041641784e-17, 13.1920540056173]])
forces = [[-3.58618033e-85 -5.55499420e-49 2.43906930e-31]
[-5.99995907e-69 9.75731125e-32 6.50418479e-31]
[ 4.87865562e-32 -7.31798344e-32 -1.62604620e-31]
[ 7.31798344e-32 9.75731125e-32 -8.13023099e-32]
[-9.75731125e-32 -4.61581572e-27 2.02670581e-09]
[-1.95146225e-31 -4.61582182e-27 2.02670581e-09]
[-2.97989147e-63 -4.61563887e-27 2.02670581e-09]
[-1.21966391e-32 -4.61559008e-27 2.02670581e-09]
[ 1.95146225e-31 4.61577913e-27 -2.02670581e-09]
[ 9.75731125e-32 4.61583401e-27 -2.02670581e-09]
[ 1.21966391e-32 4.61578523e-27 -2.02670581e-09]
[ 2.43932781e-32 4.61612673e-27 -2.02670581e-09]]
stress = [6.62352020e-12 6.62352020e-12 5.73661931e-11 3.86566535e-28
9.44252899e-34 6.55207069e-51]
energy per atom = -3.0943925693372485
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Ce', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.41737114]]
spacegroup = 141
cell = [[4.0235, 0, 0], [0, 4.0235, 0], [0, 0, 14.8072]]
=========================================
Step Time Energy fmax
BFGS: 0 14:14:24 -35.626156 2.2690
BFGS: 1 14:14:24 -35.724848 2.2465
BFGS: 2 14:14:24 -35.874081 2.2094
BFGS: 3 14:14:24 -36.019551 2.1682
BFGS: 4 14:14:24 -36.160949 2.1223
BFGS: 5 14:14:24 -36.297941 2.0711
BFGS: 6 14:14:24 -36.430175 2.0141
BFGS: 7 14:14:24 -36.557292 1.9512
BFGS: 8 14:14:24 -36.678926 1.8820
BFGS: 9 14:14:24 -36.794707 1.8064
BFGS: 10 14:14:24 -36.904270 1.7244
BFGS: 11 14:14:24 -37.007260 1.6360
BFGS: 12 14:14:24 -37.103335 1.5413
BFGS: 13 14:14:24 -37.192179 1.4405
BFGS: 14 14:14:24 -37.273500 1.3339
BFGS: 15 14:14:24 -37.347043 1.2216
BFGS: 16 14:14:24 -37.412596 1.1043
BFGS: 17 14:14:24 -37.469991 0.9821
BFGS: 18 14:14:24 -37.519119 0.8557
BFGS: 19 14:14:24 -37.559939 0.7254
BFGS: 20 14:14:24 -37.592495 0.5920
BFGS: 21 14:14:25 -37.616952 0.4560
BFGS: 22 14:14:25 -37.633672 0.3184
BFGS: 23 14:14:25 -37.643435 0.2319
BFGS: 24 14:14:25 -37.647993 0.2678
BFGS: 25 14:14:25 -37.651832 0.2754
BFGS: 26 14:14:25 -37.663141 0.2628
BFGS: 27 14:14:25 -37.677630 0.2110
BFGS: 28 14:14:25 -37.690128 0.1421
BFGS: 29 14:14:25 -37.697530 0.0739
BFGS: 30 14:14:25 -37.698484 0.0204
BFGS: 31 14:14:25 -37.698577 0.0026
BFGS: 32 14:14:25 -37.698591 0.0011
BFGS: 33 14:14:26 -37.698592 0.0005
BFGS: 34 14:14:26 -37.698593 0.0002
BFGS: 35 14:14:26 -37.698592 0.0000
BFGS: 36 14:14:26 -37.698592 0.0000
BFGS: 37 14:14:26 -37.698592 0.0000
BFGS: 38 14:14:26 -37.698592 0.0000
Minimization converged after 38 steps.
Maximum force component: 5.849399236878792e-09 eV/Angstrom
Maximum stress component: 9.837039633387058e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 2.73475643e-32]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.11843307e-33 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 3.89269851e-33 7.50000000e-01]
[1.08886392e-32 1.01210161e-32 4.16092297e-01]
[5.00000000e-01 5.00000000e-01 9.16092297e-01]
[0.00000000e+00 5.00000000e-01 6.66092297e-01]
[5.00000000e-01 0.00000000e+00 1.66092297e-01]
[5.00000000e-01 7.78539703e-33 3.33907703e-01]
[0.00000000e+00 5.00000000e-01 8.33907703e-01]
[5.00000000e-01 5.00000000e-01 8.39077034e-02]
[2.29255377e-33 0.00000000e+00 5.83907703e-01]]
cellpar = Cell([[3.958035667184513, 2.4552335520427504e-37, -1.0438153908137818e-39], [-5.435917072604896e-37, 3.9580356671845136, -8.018468858942442e-18], [1.3284387510862534e-39, -3.346188334493416e-17, 13.192054004175922]])
forces = [[ 2.92719337e-31 3.76571231e-31 -7.62884659e-49]
[ 1.46359669e-31 7.92781539e-32 -1.62604620e-31]
[ 4.87865562e-32 7.64957956e-31 2.03255775e-32]
[-1.46359669e-31 4.81767243e-31 1.42279042e-31]
[-2.92719337e-31 1.48372563e-26 -5.84939924e-09]
[ 1.95146225e-31 1.48371625e-26 -5.84939924e-09]
[ 2.92719337e-31 1.48370093e-26 -5.84939924e-09]
[ 2.19539503e-31 1.48373020e-26 -5.84939924e-09]
[-2.92719337e-31 -1.48370001e-26 5.84939924e-09]
[ 2.92719337e-31 -1.48371644e-26 5.84939924e-09]
[-2.43932781e-32 -1.48370062e-26 5.84939924e-09]
[-3.65899172e-32 -1.48372014e-26 5.84939924e-09]]
stress = [ 7.51841060e-11 7.51841060e-11 -9.83703963e-11 2.41957547e-27
-1.17613159e-49 -2.67174796e-63]
energy per atom = -3.0943925693368857
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0