element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 17:20:11 -362.857961 1.247969
BFGS: 1 17:20:12 -363.100367 1.565451
BFGS: 2 17:20:12 -363.598125 0.845018
BFGS: 3 17:20:13 -363.702704 0.688008
BFGS: 4 17:20:14 -363.845250 0.662139
BFGS: 5 17:20:14 -363.901732 0.646681
BFGS: 6 17:20:14 -363.951251 0.628071
BFGS: 7 17:20:15 -364.029826 0.597271
BFGS: 8 17:20:15 -364.108847 0.566615
BFGS: 9 17:20:16 -364.188712 0.535981
BFGS: 10 17:20:16 -364.268107 0.505394
BFGS: 11 17:20:17 -364.345632 0.474918
BFGS: 12 17:20:17 -364.420085 0.444619
BFGS: 13 17:20:17 -364.490525 0.414555
BFGS: 14 17:20:18 -364.556264 0.384770
BFGS: 15 17:20:18 -364.616844 0.355301
BFGS: 16 17:20:18 -364.671992 0.326177
BFGS: 17 17:20:19 -364.721581 0.297419
BFGS: 18 17:20:19 -364.765602 0.269044
BFGS: 19 17:20:20 -364.804135 0.241068
BFGS: 20 17:20:20 -364.837342 0.213504
BFGS: 21 17:20:21 -364.865454 0.186366
BFGS: 22 17:20:21 -364.888780 0.159670
BFGS: 23 17:20:22 -364.907725 0.133439
BFGS: 24 17:20:22 -364.922822 0.107706
BFGS: 25 17:20:23 -364.934806 0.082519
BFGS: 26 17:20:23 -364.944735 0.079650
BFGS: 27 17:20:23 -364.954120 0.091361
BFGS: 28 17:20:24 -364.964863 0.104937
BFGS: 29 17:20:24 -364.978885 0.116559
BFGS: 30 17:20:24 -364.998089 0.122570
BFGS: 31 17:20:25 -365.024773 0.114810
BFGS: 32 17:20:25 -365.040736 0.079306
BFGS: 33 17:20:26 -365.047150 0.031293
BFGS: 34 17:20:26 -365.048428 0.004974
BFGS: 35 17:20:26 -365.048484 0.001935
BFGS: 36 17:20:27 -365.048487 0.001420
BFGS: 37 17:20:27 -365.048488 0.000897
BFGS: 38 17:20:28 -365.048488 0.000253
BFGS: 39 17:20:28 -365.048488 0.000040
BFGS: 40 17:20:28 -365.048488 0.000003
BFGS: 41 17:20:29 -365.048488 0.000000
BFGS: 42 17:20:29 -365.048488 0.000000
BFGS: 43 17:20:30 -365.048488 0.000000
Minimization converged after 43 steps.
Maximum force component: 6.32033743050431e-09 eV/Angstrom
Maximum stress component: 1.599149251927204e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.58739092e-34 2.56790659e-34 2.56790659e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.08146271e-01 1.08146271e-01 1.08146271e-01]
[8.91853729e-01 8.91853729e-01 1.08146271e-01]
[8.91853729e-01 1.08146271e-01 8.91853729e-01]
[1.08146271e-01 8.91853729e-01 8.91853729e-01]
[6.08146271e-01 6.08146271e-01 6.08146271e-01]
[3.91853729e-01 3.91853729e-01 6.08146271e-01]
[3.91853729e-01 6.08146271e-01 3.91853729e-01]
[6.08146271e-01 3.91853729e-01 3.91853729e-01]
[6.74273864e-02 6.74273864e-02 2.88159689e-01]
[9.32572614e-01 9.32572614e-01 2.88159689e-01]
[9.32572614e-01 6.74273864e-02 7.11840311e-01]
[6.74273864e-02 9.32572614e-01 7.11840311e-01]
[2.88159689e-01 6.74273864e-02 6.74273864e-02]
[2.88159689e-01 9.32572614e-01 9.32572614e-01]
[7.11840311e-01 9.32572614e-01 6.74273864e-02]
[7.11840311e-01 6.74273864e-02 9.32572614e-01]
[6.74273864e-02 2.88159689e-01 6.74273864e-02]
[9.32572614e-01 2.88159689e-01 9.32572614e-01]
[6.74273864e-02 7.11840311e-01 9.32572614e-01]
[9.32572614e-01 7.11840311e-01 6.74273864e-02]
[5.67427386e-01 5.67427386e-01 7.88159689e-01]
[4.32572614e-01 4.32572614e-01 7.88159689e-01]
[4.32572614e-01 5.67427386e-01 2.11840311e-01]
[5.67427386e-01 4.32572614e-01 2.11840311e-01]
[7.88159689e-01 5.67427386e-01 5.67427386e-01]
[7.88159689e-01 4.32572614e-01 4.32572614e-01]
[2.11840311e-01 4.32572614e-01 5.67427386e-01]
[2.11840311e-01 5.67427386e-01 4.32572614e-01]
[5.67427386e-01 7.88159689e-01 5.67427386e-01]
[4.32572614e-01 7.88159689e-01 4.32572614e-01]
[5.67427386e-01 2.11840311e-01 4.32572614e-01]
[4.32572614e-01 2.11840311e-01 5.67427386e-01]
[5.21883397e-01 8.68195277e-01 7.34275864e-01]
[4.78116603e-01 1.31804723e-01 7.34275864e-01]
[4.78116603e-01 8.68195277e-01 2.65724136e-01]
[5.21883397e-01 1.31804723e-01 2.65724136e-01]
[7.34275864e-01 5.21883397e-01 8.68195277e-01]
[7.34275864e-01 4.78116603e-01 1.31804723e-01]
[2.65724136e-01 4.78116603e-01 8.68195277e-01]
[2.65724136e-01 5.21883397e-01 1.31804723e-01]
[8.68195277e-01 7.34275864e-01 5.21883397e-01]
[1.31804723e-01 7.34275864e-01 4.78116603e-01]
[8.68195277e-01 2.65724136e-01 4.78116603e-01]
[1.31804723e-01 2.65724136e-01 5.21883397e-01]
[8.68195277e-01 5.21883397e-01 7.34275864e-01]
[1.31804723e-01 4.78116603e-01 7.34275864e-01]
[8.68195277e-01 4.78116603e-01 2.65724136e-01]
[1.31804723e-01 5.21883397e-01 2.65724136e-01]
[5.21883397e-01 7.34275864e-01 8.68195277e-01]
[4.78116603e-01 7.34275864e-01 1.31804723e-01]
[4.78116603e-01 2.65724136e-01 8.68195277e-01]
[5.21883397e-01 2.65724136e-01 1.31804723e-01]
[7.34275864e-01 8.68195277e-01 5.21883397e-01]
[7.34275864e-01 1.31804723e-01 4.78116603e-01]
[2.65724136e-01 8.68195277e-01 4.78116603e-01]
[2.65724136e-01 1.31804723e-01 5.21883397e-01]
[2.18833965e-02 3.68195277e-01 2.34275864e-01]
[9.78116603e-01 6.31804723e-01 2.34275864e-01]
[9.78116603e-01 3.68195277e-01 7.65724136e-01]
[2.18833965e-02 6.31804723e-01 7.65724136e-01]
[2.34275864e-01 2.18833965e-02 3.68195277e-01]
[2.34275864e-01 9.78116603e-01 6.31804723e-01]
[7.65724136e-01 9.78116603e-01 3.68195277e-01]
[7.65724136e-01 2.18833965e-02 6.31804723e-01]
[3.68195277e-01 2.34275864e-01 2.18833965e-02]
[6.31804723e-01 2.34275864e-01 9.78116603e-01]
[3.68195277e-01 7.65724136e-01 9.78116603e-01]
[6.31804723e-01 7.65724136e-01 2.18833965e-02]
[3.68195277e-01 2.18833965e-02 2.34275864e-01]
[6.31804723e-01 9.78116603e-01 2.34275864e-01]
[3.68195277e-01 9.78116603e-01 7.65724136e-01]
[6.31804723e-01 2.18833965e-02 7.65724136e-01]
[2.18833965e-02 2.34275864e-01 3.68195277e-01]
[9.78116603e-01 2.34275864e-01 6.31804723e-01]
[9.78116603e-01 7.65724136e-01 3.68195277e-01]
[2.18833965e-02 7.65724136e-01 6.31804723e-01]
[2.34275864e-01 3.68195277e-01 2.18833965e-02]
[2.34275864e-01 6.31804723e-01 9.78116603e-01]
[7.65724136e-01 3.68195277e-01 9.78116603e-01]
[7.65724136e-01 6.31804723e-01 2.18833965e-02]]
cellpar = Cell([[12.679844609544787, -1.2601427429779191e-32, -1.823337574731047e-32], [-2.4922365422839827e-32, 12.679844609544787, -6.369077309116965e-18], [-7.090890971336391e-33, -6.369077309116768e-18, 12.679844609544787]])
forces = [[ 8.33552808e-31 8.33552808e-31 8.33552808e-31]
[ 4.16776404e-31 4.16776404e-31 4.16776404e-31]
[-2.64382690e-09 -2.64382690e-09 -2.64382690e-09]
[ 2.64382690e-09 2.64382690e-09 -2.64382690e-09]
[ 2.64382690e-09 -2.64382690e-09 2.64382690e-09]
[-2.64382690e-09 2.64382690e-09 2.64382690e-09]
[-2.64382690e-09 -2.64382690e-09 -2.64382690e-09]
[ 2.64382690e-09 2.64382690e-09 -2.64382690e-09]
[ 2.64382690e-09 -2.64382690e-09 2.64382690e-09]
[-2.64382690e-09 2.64382690e-09 2.64382690e-09]
[ 6.32033743e-09 6.32033743e-09 4.07936544e-09]
[-6.32033743e-09 -6.32033743e-09 4.07936544e-09]
[-6.32033743e-09 6.32033743e-09 -4.07936544e-09]
[ 6.32033743e-09 -6.32033743e-09 -4.07936544e-09]
[ 4.07936544e-09 6.32033743e-09 6.32033743e-09]
[ 4.07936544e-09 -6.32033743e-09 -6.32033743e-09]
[-4.07936544e-09 -6.32033743e-09 6.32033743e-09]
[-4.07936544e-09 6.32033743e-09 -6.32033743e-09]
[ 6.32033743e-09 4.07936544e-09 6.32033743e-09]
[-6.32033743e-09 4.07936544e-09 -6.32033743e-09]
[ 6.32033743e-09 -4.07936544e-09 -6.32033743e-09]
[-6.32033743e-09 -4.07936544e-09 6.32033743e-09]
[ 6.32033743e-09 6.32033743e-09 4.07936544e-09]
[-6.32033743e-09 -6.32033743e-09 4.07936544e-09]
[-6.32033743e-09 6.32033743e-09 -4.07936544e-09]
[ 6.32033743e-09 -6.32033743e-09 -4.07936544e-09]
[ 4.07936544e-09 6.32033743e-09 6.32033743e-09]
[ 4.07936544e-09 -6.32033743e-09 -6.32033743e-09]
[-4.07936544e-09 -6.32033743e-09 6.32033743e-09]
[-4.07936544e-09 6.32033743e-09 -6.32033743e-09]
[ 6.32033743e-09 4.07936544e-09 6.32033743e-09]
[-6.32033743e-09 4.07936544e-09 -6.32033743e-09]
[ 6.32033743e-09 -4.07936544e-09 -6.32033743e-09]
[-6.32033743e-09 -4.07936544e-09 6.32033743e-09]
[ 3.86601168e-11 -1.07888329e-09 -3.88894479e-09]
[-3.86601168e-11 1.07888329e-09 -3.88894479e-09]
[-3.86601168e-11 -1.07888329e-09 3.88894479e-09]
[ 3.86601168e-11 1.07888329e-09 3.88894479e-09]
[-3.88894479e-09 3.86601168e-11 -1.07888329e-09]
[-3.88894479e-09 -3.86601168e-11 1.07888329e-09]
[ 3.88894479e-09 -3.86601168e-11 -1.07888329e-09]
[ 3.88894479e-09 3.86601168e-11 1.07888329e-09]
[-1.07888329e-09 -3.88894479e-09 3.86601168e-11]
[ 1.07888329e-09 -3.88894479e-09 -3.86601168e-11]
[-1.07888329e-09 3.88894479e-09 -3.86601168e-11]
[ 1.07888329e-09 3.88894479e-09 3.86601168e-11]
[-1.07888329e-09 3.86601168e-11 -3.88894479e-09]
[ 1.07888329e-09 -3.86601168e-11 -3.88894479e-09]
[-1.07888329e-09 -3.86601168e-11 3.88894479e-09]
[ 1.07888329e-09 3.86601168e-11 3.88894479e-09]
[ 3.86601168e-11 -3.88894479e-09 -1.07888329e-09]
[-3.86601168e-11 -3.88894479e-09 1.07888329e-09]
[-3.86601168e-11 3.88894479e-09 -1.07888329e-09]
[ 3.86601168e-11 3.88894479e-09 1.07888329e-09]
[-3.88894479e-09 -1.07888329e-09 3.86601168e-11]
[-3.88894479e-09 1.07888329e-09 -3.86601168e-11]
[ 3.88894479e-09 -1.07888329e-09 -3.86601168e-11]
[ 3.88894479e-09 1.07888329e-09 3.86601168e-11]
[ 3.86601168e-11 -1.07888329e-09 -3.88894479e-09]
[-3.86601168e-11 1.07888329e-09 -3.88894479e-09]
[-3.86601168e-11 -1.07888329e-09 3.88894479e-09]
[ 3.86601168e-11 1.07888329e-09 3.88894479e-09]
[-3.88894479e-09 3.86601168e-11 -1.07888329e-09]
[-3.88894479e-09 -3.86601168e-11 1.07888329e-09]
[ 3.88894479e-09 -3.86601168e-11 -1.07888329e-09]
[ 3.88894479e-09 3.86601168e-11 1.07888329e-09]
[-1.07888329e-09 -3.88894479e-09 3.86601168e-11]
[ 1.07888329e-09 -3.88894479e-09 -3.86601168e-11]
[-1.07888329e-09 3.88894479e-09 -3.86601168e-11]
[ 1.07888329e-09 3.88894479e-09 3.86601168e-11]
[-1.07888329e-09 3.86601168e-11 -3.88894479e-09]
[ 1.07888329e-09 -3.86601168e-11 -3.88894479e-09]
[-1.07888329e-09 -3.86601168e-11 3.88894479e-09]
[ 1.07888329e-09 3.86601168e-11 3.88894479e-09]
[ 3.86601168e-11 -3.88894479e-09 -1.07888329e-09]
[-3.86601168e-11 -3.88894479e-09 1.07888329e-09]
[-3.86601168e-11 3.88894479e-09 -1.07888329e-09]
[ 3.86601168e-11 3.88894479e-09 1.07888329e-09]
[-3.88894479e-09 -1.07888329e-09 3.86601168e-11]
[-3.88894479e-09 1.07888329e-09 -3.86601168e-11]
[ 3.88894479e-09 -1.07888329e-09 -3.86601168e-11]
[ 3.88894479e-09 1.07888329e-09 3.86601168e-11]]
stress = [-1.59914925e-11 -1.59914925e-11 -1.59914925e-11 1.63802501e-27
7.53408751e-60 5.76290020e-60]
energy per atom = -4.451810828113162
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0