element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:27:21     -117.554669         3.320143
BFGS:    1 15:27:21     -117.509769         2.510560
BFGS:    2 15:27:21     -117.708724         1.000451
BFGS:    3 15:27:21     -117.725865         0.637951
BFGS:    4 15:27:21     -117.734614         0.278197
BFGS:    5 15:27:21     -117.736383         0.263158
BFGS:    6 15:27:21     -117.747732         0.107826
BFGS:    7 15:27:21     -117.749752         0.092318
BFGS:    8 15:27:21     -117.751703         0.045029
BFGS:    9 15:27:21     -117.752217         0.020692
BFGS:   10 15:27:21     -117.752285         0.004204
BFGS:   11 15:27:21     -117.752288         0.002040
BFGS:   12 15:27:21     -117.752288         0.002000
BFGS:   13 15:27:21     -117.752288         0.001767
BFGS:   14 15:27:21     -117.752289         0.001449
BFGS:   15 15:27:21     -117.752289         0.001519
BFGS:   16 15:27:21     -117.752290         0.000774
BFGS:   17 15:27:21     -117.752290         0.000151
BFGS:   18 15:27:21     -117.752290         0.000013
BFGS:   19 15:27:21     -117.752290         0.000001
BFGS:   20 15:27:21     -117.752290         0.000000
BFGS:   21 15:27:21     -117.752290         0.000000
BFGS:   22 15:27:21     -117.752290         0.000000
BFGS:   23 15:27:21     -117.752290         0.000000
Minimization converged after 23 steps.
Maximum force component: 3.1779955333988137e-09 eV/Angstrom
Maximum stress component: 5.427656194873781e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 4.63908552e-02]
 [4.69632089e-35 0.00000000e+00 5.46390855e-01]
 [0.00000000e+00 1.85498922e-35 9.53609145e-01]
 [8.32539593e-35 3.87278832e-35 4.53609145e-01]
 [3.33333333e-01 6.66666667e-01 7.82933811e-02]
 [6.66666667e-01 3.33333333e-01 5.78293381e-01]
 [6.66666667e-01 3.33333333e-01 9.21706619e-01]
 [3.33333333e-01 6.66666667e-01 4.21706619e-01]
 [3.33333333e-01 6.66666667e-01 1.70105236e-01]
 [6.66666667e-01 3.33333333e-01 6.70105236e-01]
 [6.66666667e-01 3.33333333e-01 8.29894764e-01]
 [3.33333333e-01 6.66666667e-01 3.29894764e-01]
 [3.33333333e-01 6.66666667e-01 7.96212280e-01]
 [6.66666667e-01 3.33333333e-01 2.96212280e-01]
 [6.66666667e-01 3.33333333e-01 2.03787720e-01]
 [3.33333333e-01 6.66666667e-01 7.03787720e-01]]
cellpar =  Cell([[2.5146498822480283, -6.268939443487278e-19, 3.054963261741571e-35], [-1.2573249411240142, 2.1777506796503396, 6.086212791707405e-35], [2.000059691821869e-34, 5.761394732599207e-34, 16.454610177375805]])
forces =  [[-2.06636352e-31  9.63730168e-44  2.75242307e-09]
 [ 6.71568145e-31 -1.61057097e-31  2.75242307e-09]
 [ 3.51281799e-31 -6.08437924e-31 -2.75242307e-09]
 [ 4.13272705e-32 -9.63729756e-44 -2.75242307e-09]
 [ 4.13272705e-32  1.43161864e-31 -3.17799553e-09]
 [-2.89290893e-31  7.15809322e-32 -3.17799553e-09]
 [ 4.64931793e-32 -4.38433210e-31  3.17799553e-09]
 [-2.06636352e-31  2.14742797e-31  3.17799553e-09]
 [-8.26545409e-32  2.14742797e-31  5.75524697e-10]
 [-1.18815903e-31 -8.94761652e-33  5.75524697e-10]
 [-8.26545409e-32  7.15809322e-32 -5.75524697e-10]
 [ 1.23981811e-31 -2.86323729e-31 -5.75524697e-10]
 [ 1.65309082e-31 -7.15809322e-32 -2.43280639e-10]
 [-4.13272705e-32  1.43161864e-31 -2.43280639e-10]
 [-8.26545409e-32 -7.15809322e-32  2.43280639e-10]
 [ 4.13272705e-32 -1.43161864e-31  2.43280639e-10]]
stress =  [ 1.42634649e-11  1.42634649e-11  5.42765619e-11 -4.43914130e-42
 -1.53776607e-42  7.68541472e-27]
energy per atom =  -7.3595181164972026
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0