element(s):
['Al', 'Ti']
AFLOW prototype label:
AB_tP2_123_a_d
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:
['2.8557', '1.4735792']
Parameter values for parameter set 1:
['3.1966', '1.0295314']
model name:
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:07:02       -8.511016         1.608015
BFGS:    1 10:07:02       -8.573372         1.335081
BFGS:    2 10:07:02       -8.658925         0.652849
BFGS:    3 10:07:02       -8.674792         0.187665
BFGS:    4 10:07:02       -8.675810         0.101884
BFGS:    5 10:07:02       -8.676244         0.083149
BFGS:    6 10:07:02       -8.676542         0.018383
BFGS:    7 10:07:02       -8.676553         0.002556
BFGS:    8 10:07:02       -8.676554         0.000152
BFGS:    9 10:07:02       -8.676554         0.000006
BFGS:   10 10:07:02       -8.676554         0.000000
BFGS:   11 10:07:02       -8.676554         0.000000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.009189988289441e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.7724447880246568, -4.375165802126027e-36, -5.968127505256997e-36], [1.3869340524087883e-36, 2.7724447880246568, 1.760822926704134e-17], [1.1416618637463967e-33, 2.574842323911433e-17, 3.964916605025591]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.95361453e-11 -3.95361453e-11 -4.00918999e-11  5.95078085e-27
  1.12130432e-33 -1.87454375e-50]
energy per atom =  -4.338276926030433
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:07:03       -8.097416         1.282673
BFGS:    1 10:07:03       -8.153834         1.068077
BFGS:    2 10:07:03       -8.243305         0.325182
BFGS:    3 10:07:03       -8.248283         0.098978
BFGS:    4 10:07:03       -8.248661         0.060093
BFGS:    5 10:07:03       -8.248754         0.063507
BFGS:    6 10:07:03       -8.249803         0.058127
BFGS:    7 10:07:03       -8.249989         0.025916
BFGS:    8 10:07:03       -8.250028         0.002525
BFGS:    9 10:07:03       -8.250029         0.000187
BFGS:   10 10:07:03       -8.250029         0.000012
BFGS:   11 10:07:03       -8.250029         0.000000
BFGS:   12 10:07:03       -8.250029         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.108768113789521e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.10460819999202, -1.7315510311154847e-35, -7.695769121094082e-33], [-3.1519469877515077e-35, 3.1046081999920205, -3.970195717967142e-19], [2.9994841139157164e-33, -5.210751567685953e-19, 3.1046082010370553]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.10876811e-10 -3.10876811e-10 -2.27912115e-10  2.25710309e-26
 -6.39406230e-34  6.77459063e-50]
energy per atom =  -4.125014274489675
===============================================
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 AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.