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 20:02:18      -12.775569        11.638807
BFGS:    1 20:02:18      -14.500595        13.103545
BFGS:    2 20:02:18      -16.439259        14.589569
BFGS:    3 20:02:18      -18.594623        16.003860
BFGS:    4 20:02:19      -20.967243        17.191109
BFGS:    5 20:02:19      -23.491999        17.644281
BFGS:    6 20:02:19      -26.049874        16.733336
BFGS:    7 20:02:19      -28.277113        14.282017
BFGS:    8 20:02:19      -29.819128         8.872249
BFGS:    9 20:02:19      -30.343867         1.212717
BFGS:   10 20:02:20      -30.349274         0.220137
BFGS:   11 20:02:20      -30.350489         0.078557
BFGS:   12 20:02:20      -30.350630         0.006960
BFGS:   13 20:02:20      -30.350631         0.000471
BFGS:   14 20:02:20      -30.350631         0.000011
BFGS:   15 20:02:21      -30.350631         0.000000
BFGS:   16 20:02:21      -30.350631         0.000000
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 20:02:31      -12.574005        11.172615
BFGS:    1 20:02:31      -14.362138        12.690407
BFGS:    2 20:02:31      -16.385467        14.361660
BFGS:    3 20:02:31      -18.657698        15.959968
BFGS:    4 20:02:32      -21.156415        17.410356
BFGS:    5 20:02:32      -23.832671        18.286043
BFGS:    6 20:02:32      -26.560566        18.097367
BFGS:    7 20:02:32      -29.094360        15.750784
BFGS:    8 20:02:32      -31.014581         9.653928
BFGS:    9 20:02:33      -31.611883         2.725132
BFGS:   10 20:02:33      -31.641172         0.796837
BFGS:   11 20:02:33      -31.644129         0.043928
BFGS:   12 20:02:33      -31.644138         0.000821
BFGS:   13 20:02:33      -31.644138         0.000014
BFGS:   14 20:02:33      -31.644138         0.000001
BFGS:   15 20:02:34      -31.644138         0.000000
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.