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 16:37:59      -16.546940        2.4004
BFGS:    1 16:37:59      -16.718045        1.5804
BFGS:    2 16:37:59      -16.851961        0.6596
BFGS:    3 16:37:59      -16.881118        0.2011
BFGS:    4 16:37:59      -16.885116        0.1389
BFGS:    5 16:37:59      -16.887874        0.1748
BFGS:    6 16:37:59      -16.891225        0.1509
BFGS:    7 16:37:59      -16.892849        0.0701
BFGS:    8 16:37:59      -16.893215        0.0223
BFGS:    9 16:37:59      -16.893247        0.0115
BFGS:   10 16:37:59      -16.893253        0.0102
BFGS:   11 16:37:59      -16.893259        0.0108
BFGS:   12 16:37:59      -16.893270        0.0079
BFGS:   13 16:37:59      -16.893276        0.0030
BFGS:   14 16:37:59      -16.893278        0.0010
BFGS:   15 16:37:59      -16.893278        0.0007
BFGS:   16 16:37:59      -16.893278        0.0006
BFGS:   17 16:37:59      -16.893278        0.0004
BFGS:   18 16:37:59      -16.893278        0.0003
BFGS:   19 16:37:59      -16.893278        0.0001
BFGS:   20 16:37:59      -16.893278        0.0000
BFGS:   21 16:37:59      -16.893278        0.0000
BFGS:   22 16:37:59      -16.893278        0.0000
BFGS:   23 16:37:59      -16.893278        0.0000
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 =  [[1.47818415e-36 9.73645453e-02 2.50000000e-01]
 [0.00000000e+00 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, -3.05851141219309e-37, 0.0], [1.5714964288364645e-36, 5.845734969486639, 0.0], [0.0, 0.0, 4.974669982197132]])
forces =  [[-6.45824491e-46 -2.40237187e-09  0.00000000e+00]
 [ 6.45824491e-46  2.40237187e-09  0.00000000e+00]
 [-6.45824491e-46 -2.40237187e-09  0.00000000e+00]
 [ 6.45824491e-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 16:38:00      -14.707983        1.4427
BFGS:    1 16:38:00      -14.786591        1.3806
BFGS:    2 16:38:00      -14.930226        1.1627
BFGS:    3 16:38:00      -15.018921        0.8984
BFGS:    4 16:38:00      -15.070313        0.5997
BFGS:    5 16:38:00      -15.101697        0.7090
BFGS:    6 16:38:00      -15.129143        0.6946
BFGS:    7 16:38:00      -15.154326        0.5788
BFGS:    8 16:38:00      -15.174451        0.4265
BFGS:    9 16:38:00      -15.178473        0.3299
BFGS:   10 16:38:00      -15.185493        0.2673
BFGS:   11 16:38:00      -15.191249        0.1873
BFGS:   12 16:38:00      -15.193357        0.2193
BFGS:   13 16:38:00      -15.195655        0.2143
BFGS:   14 16:38:00      -15.198565        0.1589
BFGS:   15 16:38:00      -15.201382        0.1224
BFGS:   16 16:38:00      -15.203362        0.0864
BFGS:   17 16:38:00      -15.204200        0.0107
BFGS:   18 16:38:00      -15.204209        0.0076
BFGS:   19 16:38:00      -15.204210        0.0064
BFGS:   20 16:38:00      -15.204217        0.0034
BFGS:   21 16:38:00      -15.204218        0.0010
BFGS:   22 16:38:00      -15.204218        0.0001
BFGS:   23 16:38:00      -15.204218        0.0000
BFGS:   24 16:38:00      -15.204218        0.0000
BFGS:   25 16:38:00      -15.204218        0.0000
Minimization converged after 25 steps.
Maximum force component: 2.7063029421625645e-10 eV/Angstrom
Maximum stress component: 1.109451694209306e-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, -1.1455928261173803e-36, 0.0], [3.0906390013505764e-35, 5.978875240843963, 0.0], [0.0, 0.0, 5.134685298527394]])
forces =  [[-2.65925106e-33  2.70630294e-10  7.91123534e-33]
 [ 2.65925106e-33 -2.70630294e-10 -7.91123534e-33]
 [ 1.39895968e-45  2.70630294e-10  0.00000000e+00]
 [ 5.31850212e-33 -2.70630294e-10  0.00000000e+00]]
stress =  [ 3.60057822e-11  1.10945169e-10 -2.00807833e-12  0.00000000e+00
  0.00000000e+00  7.46538341e-35]
energy per atom =  -3.801054589064684
===============================================
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.