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 16:21:22      -12.775569        11.638807
BFGS:    1 16:21:22      -14.500595        13.103545
BFGS:    2 16:21:22      -16.439259        14.589569
BFGS:    3 16:21:22      -18.594623        16.003860
BFGS:    4 16:21:22      -20.967243        17.191109
BFGS:    5 16:21:22      -23.491999        17.644281
BFGS:    6 16:21:22      -26.049874        16.733336
BFGS:    7 16:21:22      -28.277113        14.282017
BFGS:    8 16:21:22      -29.819128         8.872249
BFGS:    9 16:21:22      -30.343867         1.212717
BFGS:   10 16:21:22      -30.349274         0.220137
BFGS:   11 16:21:22      -30.350489         0.078557
BFGS:   12 16:21:22      -30.350630         0.006960
BFGS:   13 16:21:22      -30.350631         0.000471
BFGS:   14 16:21:22      -30.350631         0.000011
BFGS:   15 16:21:22      -30.350631         0.000000
BFGS:   16 16:21:22      -30.350631         0.000000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.234135808659198e-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, 6.4281731679251e-36, -1.741175438351272e-32], [-2.295308003366811e-35, 3.1811974808419, -6.528332799746235e-17], [-2.2626741141373754e-33, -5.167602658274951e-17, 2.829528470460423]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.23413581e-10 -5.23413581e-10 -2.97396550e-10 -5.95200575e-27
 -2.73870817e-33 -4.44691799e-49]
energy per atom =  -15.175315584543318
===============================================
==== 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 16:21:23      -12.574005        11.172615
BFGS:    1 16:21:23      -14.362138        12.690407
BFGS:    2 16:21:23      -16.385467        14.361660
BFGS:    3 16:21:23      -18.657698        15.959968
BFGS:    4 16:21:23      -21.156415        17.410356
BFGS:    5 16:21:23      -23.832671        18.286043
BFGS:    6 16:21:23      -26.560566        18.097367
BFGS:    7 16:21:23      -29.094360        15.750784
BFGS:    8 16:21:23      -31.014581         9.653928
BFGS:    9 16:21:23      -31.611883         2.725132
BFGS:   10 16:21:23      -31.641172         0.796837
BFGS:   11 16:21:23      -31.644129         0.043928
BFGS:   12 16:21:23      -31.644138         0.000821
BFGS:   13 16:21:23      -31.644138         0.000014
BFGS:   14 16:21:23      -31.644138         0.000001
BFGS:   15 16:21:23      -31.644138         0.000000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3225868230745426e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.703431956027235, -2.2237688367612437e-34, -9.327226750432503e-34], [6.36372352384073e-35, 2.703431956027234, 1.222317524989251e-16], [-4.2341320821563885e-33, 5.173122519790895e-16, 3.823230137159294]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.32258682e-10  1.32258682e-10  1.21731998e-10 -6.62242071e-26
  9.54035560e-33 -4.23676898e-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.