element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Si']
representative atom coordinates =  [[0.         0.27623302 0.        ]
 [0.22815526 0.         0.        ]]
spacegroup =  69
cell =  [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:50:13      -81.840139         0.169579
BFGS:    1 19:54:55      -81.842591         0.160623
BFGS:    2 19:59:12      -81.851752         0.119472
BFGS:    3 20:03:10      -81.852312         0.117030
BFGS:    4 20:07:09      -81.854145         0.102052
BFGS:    5 20:11:16      -81.857448         0.070307
BFGS:    6 20:15:17      -81.861061         0.097168
BFGS:    7 20:19:15      -81.863549         0.117096
BFGS:    8 20:23:12      -81.864542         0.121860
BFGS:    9 20:27:07      -81.865268         0.119467
BFGS:   10 20:31:05      -81.867002         0.108165
BFGS:   11 20:35:09      -81.870271         0.091675
BFGS:   12 20:39:23      -81.874584         0.093928
BFGS:   13 20:43:35      -81.878828         0.080839
BFGS:   14 20:47:40      -81.882395         0.046200
BFGS:   15 20:51:44      -81.883519         0.039138
BFGS:   16 20:55:42      -81.883686         0.039708
BFGS:   17 20:59:39      -81.883781         0.037761
BFGS:   18 21:03:25      -81.884033         0.030400
BFGS:   19 21:06:52      -81.884421         0.018731
BFGS:   20 21:10:15      -81.884872         0.017214
BFGS:   21 21:13:35      -81.885114         0.017361
BFGS:   22 21:16:55      -81.885184         0.017121
BFGS:   23 21:20:20      -81.885247         0.019583
BFGS:   24 21:23:47      -81.885648         0.029647
BFGS:   25 21:27:14      -81.885679         0.104329
BFGS:   26 21:30:40      -81.887474         0.076515
BFGS:   27 21:34:09      -81.888216         0.049230
BFGS:   28 21:37:32      -81.888411         0.049573
BFGS:   29 21:40:45      -81.889059         0.053506
BFGS:   30 21:43:58      -81.889836         0.047655
BFGS:   31 21:47:19      -81.890065         0.042255
BFGS:   32 21:50:38      -81.890272         0.045021
BFGS:   33 21:53:55      -81.890558         0.045967
BFGS:   34 21:57:13      -81.890980         0.044575
BFGS:   35 22:00:36      -81.891929         0.038593
BFGS:   36 22:03:54      -81.893613         0.047413
BFGS:   37 22:07:12      -81.895353         0.043370
BFGS:   38 22:10:34      -81.896248         0.019574
BFGS:   39 22:13:50      -81.896456         0.003220
BFGS:   40 22:17:15      -81.896463         0.000175
BFGS:   41 22:20:32      -81.896463         0.000016
BFGS:   42 22:23:52      -81.896463         0.000005
BFGS:   43 22:27:10      -81.896463         0.000001
BFGS:   44 22:30:36      -81.896463         0.000000
BFGS:   45 22:33:40      -81.896463         0.000000
Minimization converged after 45 steps.
Maximum force component: 4.917843898877091e-09 eV/Angstrom
Maximum stress component: 3.666819268305486e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[5.41134921e-37 2.50000001e-01 0.00000000e+00]
 [0.00000000e+00 7.49999999e-01 0.00000000e+00]
 [4.41582732e-37 7.50000001e-01 5.00000000e-01]
 [0.00000000e+00 2.49999999e-01 5.00000000e-01]
 [5.00000000e-01 2.50000001e-01 5.00000000e-01]
 [5.00000000e-01 7.49999999e-01 5.00000000e-01]
 [5.00000000e-01 7.50000001e-01 6.10786358e-34]
 [5.00000000e-01 2.49999999e-01 1.14522442e-34]
 [2.49999999e-01 1.00000000e+00 6.27429437e-37]
 [7.50000001e-01 1.00000000e+00 0.00000000e+00]
 [2.49999999e-01 5.00000000e-01 5.00000000e-01]
 [7.50000001e-01 5.00000000e-01 5.00000000e-01]
 [7.49999999e-01 1.00000000e+00 5.00000000e-01]
 [2.50000001e-01 1.00000000e+00 5.00000000e-01]
 [7.49999999e-01 5.00000000e-01 0.00000000e+00]
 [2.50000001e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.286604118769771, -6.109949247747763e-56, -3.902038076389013e-38], [-2.0045300329890474e-54, 9.156666931441753, -5.419483189816146e-18], [1.4444441477294674e-37, -2.7999510847790388e-18, 5.045115811667859]])
forces =  [[ 1.30324853e-31 -4.91784390e-09  2.91080929e-27]
 [ 3.25812134e-32  4.91784390e-09 -2.91064605e-27]
 [ 1.08943432e-31 -4.91784390e-09  2.91082484e-27]
 [-9.77436401e-32  4.91784390e-09 -2.91056055e-27]
 [ 6.51624267e-32 -4.91784390e-09  2.91080929e-27]
 [ 9.77436401e-32  4.91784390e-09 -2.91067132e-27]
 [ 4.88718200e-32 -4.91784390e-09  2.91082484e-27]
 [-6.51624267e-32  4.91784390e-09 -2.91056055e-27]
 [-4.67659981e-09  5.40494178e-65  3.45179441e-47]
 [ 4.67659981e-09 -3.45120617e-50  6.21858535e-32]
 [-4.67659981e-09  5.40494178e-65  3.45179441e-47]
 [ 4.67659981e-09  3.52701981e-33 -4.97486828e-31]
 [-4.67659981e-09 -1.38048247e-49  2.48743414e-31]
 [ 4.67659981e-09 -6.90241234e-50  1.24371707e-31]
 [-4.67659981e-09 -4.23242377e-32  1.86557561e-31]
 [ 4.67659981e-09  6.90241234e-50 -1.24371707e-31]]
stress =  [ 2.54901419e-10  1.89311250e-10 -3.66681927e-10 -4.04676207e-88
 -1.84855561e-33 -6.85274144e-65]
energy per atom =  -3.0183879574501304
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.