element(s):
['Sn']
AFLOW prototype label:
A_tI2_139_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.0868', '0.85281883']
Parameter values for parameter set 1:
['3.4699', '1.4037869']
model name:
MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Sn']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[4.0868, 0, 0], [0, 4.0868, 0], [0, 0, 3.4853]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:21:54       -6.107642         0.386375
BFGS:    1 17:21:54       -6.111789         0.329274
BFGS:    2 17:21:54       -6.126998         0.470592
BFGS:    3 17:21:54       -6.129982         0.433266
BFGS:    4 17:21:54       -6.144759         0.279684
BFGS:    5 17:21:54       -6.154281         0.172695
BFGS:    6 17:21:54       -6.159194         0.073635
BFGS:    7 17:21:54       -6.159993         0.006932
BFGS:    8 17:21:54       -6.160000         0.000411
BFGS:    9 17:21:54       -6.160000         0.000040
BFGS:   10 17:21:54       -6.160000         0.000005
BFGS:   11 17:21:54       -6.160000         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.93193275746113e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.8466151454532533, 1.2940443071625001e-34, -7.026399716665866e-33], [-8.28690603847136e-35, 3.8466151454532533, -2.586058507528827e-17], [4.134615894383335e-33, -2.1683894401173317e-17, 3.8466151447539896]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.40770781e-12 -2.40770781e-12 -1.93193276e-11  5.07649526e-27
 -3.12387936e-34  8.06757165e-50]
energy per atom =  -3.0799999999090346
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Sn']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[3.4699, 0, 0], [0, 3.4699, 0], [0, 0, 4.871]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:21:57       -6.154009         0.274566
BFGS:    1 17:21:57       -6.156812         0.201944
BFGS:    2 17:21:57       -6.159993         0.009726
BFGS:    3 17:21:57       -6.160000         0.000326
BFGS:    4 17:21:57       -6.160000         0.000011
BFGS:    5 17:21:57       -6.160000         0.000011
BFGS:    6 17:21:57       -6.160000         0.000044
BFGS:    7 17:21:57       -6.160000         0.000076
BFGS:    8 17:21:57       -6.160000         0.000137
BFGS:    9 17:21:57       -6.160000         0.000214
BFGS:   10 17:21:57       -6.160000         0.000296
BFGS:   11 17:21:57       -6.160000         0.000321
BFGS:   12 17:21:57       -6.160000         0.000228
BFGS:   13 17:21:57       -6.160000         0.000074
BFGS:   14 17:21:57       -6.160000         0.000002
BFGS:   15 17:21:57       -6.160000         0.000019
BFGS:   16 17:21:57       -6.160000         0.000019
BFGS:   17 17:21:57       -6.160000         0.000007
BFGS:   18 17:21:57       -6.160000         0.000003
BFGS:   19 17:21:57       -6.160000         0.000006
BFGS:   20 17:21:57       -6.160000         0.000005
BFGS:   21 17:21:57       -6.160000         0.000001
BFGS:   22 17:21:57       -6.160000         0.000000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.2897058010509843e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.436543492492359, 8.873408977976146e-36, -3.0784382532981397e-32], [2.4255701232341224e-35, 3.4365434924923584, -1.6218940394525943e-18], [-1.0746050400781213e-32, 4.375813643870934e-16, 4.860004806893822]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.28970580e-11  4.28970580e-11  4.18746412e-11  2.63458369e-26
 -2.30627950e-35 -1.34236972e-50]
energy per atom =  -3.0799999999993797
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cF4_225_a. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.