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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 17:10:21      -12.775569       11.6388
BFGS:    1 17:10:21      -14.500595       13.1035
BFGS:    2 17:10:21      -16.439259       14.5896
BFGS:    3 17:10:21      -18.594623       16.0039
BFGS:    4 17:10:21      -20.967243       17.1911
BFGS:    5 17:10:21      -23.491999       17.6443
BFGS:    6 17:10:21      -26.049874       16.7333
BFGS:    7 17:10:21      -28.277113       14.2820
BFGS:    8 17:10:21      -29.819128        8.8722
BFGS:    9 17:10:21      -30.343867        1.2127
BFGS:   10 17:10:22      -30.349274        0.2201
BFGS:   11 17:10:22      -30.350489        0.0786
BFGS:   12 17:10:22      -30.350630        0.0070
BFGS:   13 17:10:22      -30.350631        0.0005
BFGS:   14 17:10:22      -30.350631        0.0000
BFGS:   15 17:10:22      -30.350631        0.0000
BFGS:   16 17:10:22      -30.350631        0.0000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.234098665365623e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.1811974808418997, 2.4266237505175016e-34, 1.736362409452571e-32], [2.3010645236302135e-34, 3.1811974808419023, -1.347496588536606e-16], [2.1306147606310087e-33, -1.0957544662397601e-16, 2.8295284704604216]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.23409867e-10 -5.23409867e-10 -2.97395178e-10  6.57333043e-26
  1.36935408e-32 -1.01610251e-48]
energy per atom =  -15.17531558454333
===============================================
==== 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 17:10:23      -12.574005       11.1726
BFGS:    1 17:10:23      -14.362138       12.6904
BFGS:    2 17:10:23      -16.385467       14.3617
BFGS:    3 17:10:23      -18.657698       15.9600
BFGS:    4 17:10:23      -21.156415       17.4104
BFGS:    5 17:10:23      -23.832671       18.2860
BFGS:    6 17:10:23      -26.560566       18.0974
BFGS:    7 17:10:23      -29.094360       15.7508
BFGS:    8 17:10:23      -31.014581        9.6539
BFGS:    9 17:10:23      -31.611883        2.7251
BFGS:   10 17:10:23      -31.641172        0.7968
BFGS:   11 17:10:23      -31.644129        0.0439
BFGS:   12 17:10:23      -31.644138        0.0008
BFGS:   13 17:10:23      -31.644138        0.0000
BFGS:   14 17:10:23      -31.644138        0.0000
BFGS:   15 17:10:23      -31.644138        0.0000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3225929419219602e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.7034319560272353, 3.2913872448340867e-35, 9.913376960650034e-33], [2.0101323427840485e-34, 2.703431956027233, 1.8342809893844578e-16], [-1.605051074128524e-33, 6.020342975640755e-16, 3.823230137159295]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.32259294e-10  1.32259294e-10  1.21736130e-10 -6.75948516e-26
 -9.54035560e-33  2.99584808e-48]
energy per atom =  -15.82206887606445
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
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.