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_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 16:21:40       -6.117340         0.336849
BFGS:    1 16:21:40       -6.120418         0.284664
BFGS:    2 16:21:40       -6.130749         0.393180
BFGS:    3 16:21:40       -6.132845         0.372926
BFGS:    4 16:21:40       -6.145742         0.235601
BFGS:    5 16:21:40       -6.154148         0.151855
BFGS:    6 16:21:40       -6.158863         0.075692
BFGS:    7 16:21:40       -6.159996         0.007727
BFGS:    8 16:21:40       -6.160002         0.000623
BFGS:    9 16:21:40       -6.160002         0.000072
BFGS:   10 16:21:40       -6.160002         0.000000
BFGS:   11 16:21:40       -6.160002         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.228501847973062e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.850484143175854, -2.0498307181444914e-35, -8.30750498435742e-35], [-1.9118609775679462e-35, 3.8504841431758536, 5.164796197398116e-17], [-1.1117201662512515e-32, 4.713891962602526e-17, 3.850484143195686]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.40301567e-13  8.40301567e-13  1.22850185e-12 -4.86537797e-28
  8.76826325e-35 -2.85291633e-50]
energy per atom =  -3.0800011638330824
===============================================
==== 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 16:21:41       -6.155553         0.237322
BFGS:    1 16:21:41       -6.157643         0.173980
BFGS:    2 16:21:41       -6.159996         0.007129
BFGS:    3 16:21:41       -6.160000         0.000206
BFGS:    4 16:21:41       -6.160000         0.000009
BFGS:    5 16:21:41       -6.160000         0.000009
BFGS:    6 16:21:41       -6.160000         0.000048
BFGS:    7 16:21:41       -6.160000         0.000086
BFGS:    8 16:21:41       -6.160000         0.000153
BFGS:    9 16:21:41       -6.160000         0.000228
BFGS:   10 16:21:41       -6.160000         0.000279
BFGS:   11 16:21:41       -6.160000         0.000241
BFGS:   12 16:21:41       -6.160000         0.000112
BFGS:   13 16:21:41       -6.160000         0.000016
BFGS:   14 16:21:41       -6.160000         0.000010
BFGS:   15 16:21:41       -6.160000         0.000014
BFGS:   16 16:21:41       -6.160000         0.000008
BFGS:   17 16:21:41       -6.160000         0.000001
BFGS:   18 16:21:41       -6.160000         0.000000
BFGS:   19 16:21:41       -6.160000         0.000000
BFGS:   20 16:21:41       -6.160000         0.000000
BFGS:   21 16:21:41       -6.160000         0.000000
Minimization converged after 21 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.280980934494035e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.441924549551352, -2.360281327090276e-37, -9.476900034321467e-33], [-1.825837556232211e-38, 3.4419245495513513, -4.2086125426505885e-18], [2.0773269775600952e-33, 4.346045201673605e-16, 4.8594548923115966]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.28098093e-10 -3.28098093e-10 -3.26679848e-10  8.77122452e-26
  1.84234757e-34 -4.09083339e-50]
energy per atom =  -3.079999999967428
===============================================
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.