element(s):
['U']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.9646', '2.0039128', '1.7224921', '0.10635238']
Parameter values for parameter set 1:
['3.38', '1.7635799', '1.6884024', '0.14768057']
model name:
Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['U']
representative atom coordinates =  [[0.         0.10635238 0.25      ]]
spacegroup =  63
cell =  [[2.9646, 0, 0], [0, 5.9408, 0], [0, 0, 5.1065]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:47:34      -16.546940         2.400393
BFGS:    1 16:47:34      -16.718045         1.580402
BFGS:    2 16:47:34      -16.851961         0.659590
BFGS:    3 16:47:34      -16.881118         0.201051
BFGS:    4 16:47:34      -16.885116         0.138893
BFGS:    5 16:47:34      -16.887874         0.174808
BFGS:    6 16:47:34      -16.891225         0.150902
BFGS:    7 16:47:34      -16.892849         0.070117
BFGS:    8 16:47:34      -16.893215         0.022265
BFGS:    9 16:47:35      -16.893247         0.011529
BFGS:   10 16:47:35      -16.893253         0.010186
BFGS:   11 16:47:35      -16.893259         0.010775
BFGS:   12 16:47:35      -16.893270         0.007933
BFGS:   13 16:47:35      -16.893276         0.002958
BFGS:   14 16:47:35      -16.893278         0.001045
BFGS:   15 16:47:35      -16.893278         0.000658
BFGS:   16 16:47:35      -16.893278         0.000555
BFGS:   17 16:47:35      -16.893278         0.000443
BFGS:   18 16:47:35      -16.893278         0.000313
BFGS:   19 16:47:35      -16.893278         0.000105
BFGS:   20 16:47:35      -16.893278         0.000018
BFGS:   21 16:47:35      -16.893278         0.000003
BFGS:   22 16:47:35      -16.893278         0.000000
BFGS:   23 16:47:35      -16.893278         0.000000
Minimization converged after 23 steps.
Maximum force component: 2.4023718682777973e-09 eV/Angstrom
Maximum stress component: 2.4323292440013193e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['U', 'U', 'U', 'U']
basis =  [[7.40561441e-37 9.73645453e-02 2.50000000e-01]
 [3.29622850e-36 9.02635455e-01 7.50000000e-01]
 [5.00000000e-01 5.97364545e-01 2.50000000e-01]
 [5.00000000e-01 4.02635455e-01 7.50000000e-01]]
cellpar =  Cell([[2.8554319043493, 4.645211576674845e-37, 0.0], [3.776884997798044e-37, 5.845734969486639, 0.0], [0.0, 0.0, 4.974669982197132]])
forces =  [[-1.55215423e-46 -2.40237187e-09  0.00000000e+00]
 [ 1.55215423e-46  2.40237187e-09  0.00000000e+00]
 [-1.55215423e-46 -2.40237187e-09  0.00000000e+00]
 [ 1.55215423e-46  2.40237187e-09  0.00000000e+00]]
stress =  [ 7.38199780e-11  2.43232924e-10  5.75530473e-12  0.00000000e+00
  0.00000000e+00 -1.84607584e-34]
energy per atom =  -4.223319468698021
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['U']
representative atom coordinates =  [[0.         0.14768057 0.25      ]]
spacegroup =  63
cell =  [[3.38, 0, 0], [0, 5.9609, 0], [0, 0, 5.7068]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:47:39      -14.707983         1.442747
BFGS:    1 16:47:39      -14.786591         1.380572
BFGS:    2 16:47:39      -14.930226         1.162748
BFGS:    3 16:47:39      -15.018921         0.898418
BFGS:    4 16:47:39      -15.070313         0.599722
BFGS:    5 16:47:39      -15.101697         0.708956
BFGS:    6 16:47:39      -15.129143         0.694598
BFGS:    7 16:47:39      -15.154326         0.578781
BFGS:    8 16:47:39      -15.174451         0.426461
BFGS:    9 16:47:39      -15.178473         0.329895
BFGS:   10 16:47:39      -15.185493         0.267254
BFGS:   11 16:47:39      -15.191249         0.187338
BFGS:   12 16:47:39      -15.193357         0.219293
BFGS:   13 16:47:39      -15.195655         0.214346
BFGS:   14 16:47:39      -15.198565         0.158931
BFGS:   15 16:47:39      -15.201382         0.122351
BFGS:   16 16:47:39      -15.203362         0.086404
BFGS:   17 16:47:40      -15.204200         0.010669
BFGS:   18 16:47:40      -15.204209         0.007555
BFGS:   19 16:47:40      -15.204210         0.006363
BFGS:   20 16:47:40      -15.204217         0.003374
BFGS:   21 16:47:40      -15.204218         0.000987
BFGS:   22 16:47:40      -15.204218         0.000089
BFGS:   23 16:47:40      -15.204218         0.000006
BFGS:   24 16:47:40      -15.204218         0.000000
BFGS:   25 16:47:40      -15.204218         0.000000
Minimization converged after 25 steps.
Maximum force component: 2.706298986993039e-10 eV/Angstrom
Maximum stress component: 1.1094530011580783e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['U', 'U', 'U', 'U']
basis =  [[0.         0.16666667 0.25      ]
 [0.         0.83333333 0.75      ]
 [0.5        0.66666667 0.25      ]
 [0.5        0.33333333 0.75      ]]
cellpar =  Cell([[3.4519052293923287, -2.593084230128981e-36, 0.0], [2.677400867885569e-35, 5.978875240843963, 0.0], [0.0, 0.0, 5.134685298527395]])
forces =  [[ 1.21190809e-45  2.70629899e-10 -3.16449413e-32]
 [-1.21190809e-45 -2.70629899e-10  3.16449413e-32]
 [ 1.21190809e-45  2.70629899e-10 -3.16449413e-32]
 [-1.21190809e-45 -2.70629899e-10  3.16449413e-32]]
stress =  [ 3.60058406e-11  1.10945300e-10 -2.00794162e-12  0.00000000e+00
  0.00000000e+00 -3.73269171e-35]
energy per atom =  -3.8010545890646843
===============================================
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_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.