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 17:10:41       -6.107642        0.3864
BFGS:    1 17:10:41       -6.111789        0.3293
BFGS:    2 17:10:41       -6.126998        0.4706
BFGS:    3 17:10:41       -6.129982        0.4333
BFGS:    4 17:10:41       -6.144759        0.2797
BFGS:    5 17:10:41       -6.154281        0.1727
BFGS:    6 17:10:41       -6.159194        0.0736
BFGS:    7 17:10:41       -6.159993        0.0069
BFGS:    8 17:10:41       -6.160000        0.0004
BFGS:    9 17:10:41       -6.160000        0.0000
BFGS:   10 17:10:41       -6.160000        0.0000
BFGS:   11 17:10:41       -6.160000        0.0000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9318938354518455e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.846615145453254, 4.7041605769818295e-34, -2.864728488058391e-33], [2.658890250614857e-34, 3.846615145453254, -1.3987355217162467e-17], [3.358556548349668e-33, -1.2186460648848787e-17, 3.846615144753992]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.40734579e-12 -2.40734579e-12 -1.93189384e-11 -3.25535751e-27
  8.33034495e-34  1.45313115e-49]
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 17:10:42       -6.154009        0.2746
BFGS:    1 17:10:42       -6.156812        0.2019
BFGS:    2 17:10:42       -6.159993        0.0097
BFGS:    3 17:10:42       -6.160000        0.0003
BFGS:    4 17:10:42       -6.160000        0.0000
BFGS:    5 17:10:42       -6.160000        0.0000
BFGS:    6 17:10:42       -6.160000        0.0000
BFGS:    7 17:10:42       -6.160000        0.0001
BFGS:    8 17:10:42       -6.160000        0.0001
BFGS:    9 17:10:42       -6.160000        0.0002
BFGS:   10 17:10:42       -6.160000        0.0003
BFGS:   11 17:10:42       -6.160000        0.0003
BFGS:   12 17:10:42       -6.160000        0.0002
BFGS:   13 17:10:42       -6.160000        0.0001
BFGS:   14 17:10:42       -6.160000        0.0000
BFGS:   15 17:10:42       -6.160000        0.0000
BFGS:   16 17:10:42       -6.160000        0.0000
BFGS:   17 17:10:42       -6.160000        0.0000
BFGS:   18 17:10:42       -6.160000        0.0000
BFGS:   19 17:10:42       -6.160000        0.0000
BFGS:   20 17:10:42       -6.160000        0.0000
BFGS:   21 17:10:42       -6.160000        0.0000
BFGS:   22 17:10:42       -6.160000        0.0000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.289558679894614e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.4365434924533806, 3.444098425959645e-36, 1.3940472273402337e-33], [3.386820821204003e-36, 3.436543492453383, -2.7790781090316886e-18], [3.853082771630253e-33, 4.359397095145007e-16, 4.8600048070040485]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [4.28955868e-11 4.28955868e-11 4.18733503e-11 5.72986181e-27
 4.61255899e-35 8.48468999e-51]
energy per atom =  -3.079999999999383
===============================================
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.