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_KimJeonLee_2015_MgSn__MO_935641703527_001
==== 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 20:04:39       -6.117340         0.336849
BFGS:    1 20:04:39       -6.120418         0.284664
BFGS:    2 20:04:39       -6.130749         0.393180
BFGS:    3 20:04:39       -6.132845         0.372926
BFGS:    4 20:04:39       -6.145742         0.235601
BFGS:    5 20:04:39       -6.154148         0.151855
BFGS:    6 20:04:39       -6.158863         0.075692
BFGS:    7 20:04:39       -6.159996         0.007727
BFGS:    8 20:04:39       -6.160002         0.000623
BFGS:    9 20:04:40       -6.160002         0.000072
BFGS:   10 20:04:40       -6.160002         0.000000
BFGS:   11 20:04:40       -6.160002         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2289094972141867e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.8504841431758554, -4.0763444653546367e-35, 8.221245449162601e-33], [-1.8828774595475233e-35, 3.8504841431758554, 1.6495214378763324e-17], [-9.084031603510839e-33, 1.3272032550918332e-17, 3.850484143195686]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.40708749e-13  8.40708749e-13  1.22890950e-12 -2.60408856e-28
 -1.24704188e-33  1.56909424e-49]
energy per atom =  -3.0800011638330838
===============================================
==== 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 20:04:49       -6.155553         0.237322
BFGS:    1 20:04:49       -6.157643         0.173980
BFGS:    2 20:04:49       -6.159996         0.007129
BFGS:    3 20:04:50       -6.160000         0.000206
BFGS:    4 20:04:50       -6.160000         0.000009
BFGS:    5 20:04:50       -6.160000         0.000009
BFGS:    6 20:04:50       -6.160000         0.000048
BFGS:    7 20:04:50       -6.160000         0.000086
BFGS:    8 20:04:50       -6.160000         0.000153
BFGS:    9 20:04:50       -6.160000         0.000228
BFGS:   10 20:04:50       -6.160000         0.000279
BFGS:   11 20:04:50       -6.160000         0.000241
BFGS:   12 20:04:51       -6.160000         0.000112
BFGS:   13 20:04:51       -6.160000         0.000016
BFGS:   14 20:04:51       -6.160000         0.000010
BFGS:   15 20:04:51       -6.160000         0.000014
BFGS:   16 20:04:51       -6.160000         0.000008
BFGS:   17 20:04:51       -6.160000         0.000001
BFGS:   18 20:04:51       -6.160000         0.000000
BFGS:   19 20:04:51       -6.160000         0.000000
BFGS:   20 20:04:51       -6.160000         0.000000
BFGS:   21 20:04:52       -6.160000         0.000000
Minimization converged after 21 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.281016489127105e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.441924549535206, -1.1882855918595401e-36, 1.5208018016277152e-32], [1.1043041129944018e-36, 3.441924549535203, -1.8539675017452608e-18], [-1.7899716289430575e-33, 4.3792435474744937e-16, 4.859454892357169]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.28101649e-10 -3.28101649e-10 -3.26683215e-10 -1.49387807e-25
  1.19004338e-43  5.82798804e-59]
energy per atom =  -3.079999999967426
===============================================
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.