element(s):
['Si']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Si', 'Si', 'Si']
representative atom coordinates =  [[0.94432415 0.         0.87411474]
 [0.44078585 0.         0.65359352]
 [0.78712673 0.         0.0570746 ]
 [0.27294062 0.         0.58566474]]
spacegroup =  12
cell =  [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:27:38      -84.867737         0.231007
BFGS:    1 15:27:49      -84.872899         0.193861
BFGS:    2 15:28:04      -84.884864         0.055940
BFGS:    3 15:28:14      -84.885346         0.058288
BFGS:    4 15:28:23      -84.886257         0.060357
BFGS:    5 15:28:32      -84.887409         0.060644
BFGS:    6 15:28:36      -84.888117         0.058235
BFGS:    7 15:28:45      -84.888654         0.054817
BFGS:    8 15:28:52      -84.889354         0.050639
BFGS:    9 15:28:53      -84.890453         0.051270
BFGS:   10 15:29:00      -84.891687         0.051669
BFGS:   11 15:29:06      -84.892533         0.042551
BFGS:   12 15:29:15      -84.892970         0.043152
BFGS:   13 15:29:24      -84.893425         0.041700
BFGS:   14 15:29:33      -84.894099         0.035609
BFGS:   15 15:29:42      -84.894709         0.035276
BFGS:   16 15:29:51      -84.895036         0.031924
BFGS:   17 15:30:00      -84.895201         0.024558
BFGS:   18 15:30:04      -84.895376         0.025612
BFGS:   19 15:30:13      -84.895618         0.025191
BFGS:   20 15:30:22      -84.895826         0.017435
BFGS:   21 15:30:31      -84.895918         0.012485
BFGS:   22 15:30:40      -84.895943         0.009639
BFGS:   23 15:30:41      -84.895963         0.008171
BFGS:   24 15:30:44      -84.895991         0.007888
BFGS:   25 15:30:45      -84.896012         0.006897
BFGS:   26 15:30:54      -84.896021         0.005643
BFGS:   27 15:31:00      -84.896025         0.005835
BFGS:   28 15:31:09      -84.896029         0.005832
BFGS:   29 15:31:12      -84.896034         0.005563
BFGS:   30 15:31:15      -84.896038         0.005078
BFGS:   31 15:31:15      -84.896041         0.004537
BFGS:   32 15:31:18      -84.896044         0.004665
BFGS:   33 15:31:25      -84.896050         0.005670
BFGS:   34 15:31:28      -84.896057         0.004944
BFGS:   35 15:31:32      -84.896062         0.002633
BFGS:   36 15:31:37      -84.896064         0.002442
BFGS:   37 15:31:40      -84.896065         0.001938
BFGS:   38 15:31:45      -84.896066         0.001334
BFGS:   39 15:31:47      -84.896067         0.001453
BFGS:   40 15:31:48      -84.896067         0.001516
BFGS:   41 15:31:57      -84.896067         0.001526
BFGS:   42 15:32:06      -84.896068         0.001504
BFGS:   43 15:32:08      -84.896068         0.001523
BFGS:   44 15:32:11      -84.896070         0.001958
BFGS:   45 15:32:20      -84.896071         0.001696
BFGS:   46 15:32:21      -84.896072         0.000950
BFGS:   47 15:32:30      -84.896072         0.000792
BFGS:   48 15:32:39      -84.896072         0.000737
BFGS:   49 15:32:44      -84.896072         0.000735
BFGS:   50 15:32:53      -84.896072         0.000696
BFGS:   51 15:32:55      -84.896073         0.000656
BFGS:   52 15:32:57      -84.896073         0.000669
BFGS:   53 15:33:02      -84.896073         0.000397
BFGS:   54 15:33:08      -84.896073         0.000456
BFGS:   55 15:33:12      -84.896073         0.000465
BFGS:   56 15:33:21      -84.896073         0.000456
BFGS:   57 15:33:27      -84.896073         0.000409
BFGS:   58 15:33:32      -84.896074         0.000296
BFGS:   59 15:33:41      -84.896074         0.000218
BFGS:   60 15:33:50      -84.896074         0.000093
BFGS:   61 15:33:55      -84.896074         0.000015
BFGS:   62 15:33:58      -84.896074         0.000002
BFGS:   63 15:33:58      -84.896074         0.000000
BFGS:   64 15:34:06      -84.896074         0.000000
Minimization converged after 64 steps.
Maximum force component: 4.805802359014089e-09 eV/Angstrom
Maximum stress component: 2.0857002171608867e-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 =  [[0.94494454 0.         0.87250611]
 [0.05505546 0.         0.12749389]
 [0.44494454 0.5        0.87250611]
 [0.55505546 0.5        0.12749389]
 [0.43954271 0.         0.65205223]
 [0.56045729 0.         0.34794777]
 [0.93954271 0.5        0.65205223]
 [0.06045729 0.5        0.34794777]
 [0.78659632 0.         0.05951147]
 [0.21340368 0.         0.94048853]
 [0.28659632 0.5        0.05951147]
 [0.71340368 0.5        0.94048853]
 [0.27247588 0.         0.58173841]
 [0.72752412 0.         0.41826159]
 [0.77247588 0.5        0.58173841]
 [0.22752412 0.5        0.41826159]]
cellpar =  Cell([[13.9149296578156, 2.2396438706661303e-19, -0.1046596801740978], [6.42226766056879e-20, 3.871912404974831, -2.584916968391511e-19], [0.7111893368999817, -4.2123570321911254e-19, 6.34774748925495]])
forces =  [[-4.80580236e-09  2.94420234e-29 -1.53189508e-09]
 [ 4.80580236e-09 -2.94420234e-29  1.53189508e-09]
 [-4.80580236e-09  2.93465734e-29 -1.53189508e-09]
 [ 4.80580236e-09 -2.94420234e-29  1.53189508e-09]
 [ 9.09628021e-10  2.65396729e-29 -1.81554865e-10]
 [-9.09628021e-10 -2.64442229e-29  1.81554865e-10]
 [ 9.09628021e-10  2.65396729e-29 -1.81554865e-10]
 [-9.09628021e-10 -2.65396729e-29  1.81554865e-10]
 [ 1.08514760e-09 -1.13661379e-29  4.15177823e-10]
 [-1.08514760e-09  1.12229629e-29 -4.15177823e-10]
 [ 1.08514760e-09 -1.12587566e-29  4.15177823e-10]
 [-1.08514760e-09  1.13661379e-29 -4.15177823e-10]
 [ 3.64594151e-09 -9.07702339e-29  2.17820883e-09]
 [-3.64594151e-09  9.07702339e-29 -2.17820883e-09]
 [ 3.64594151e-09 -9.07702339e-29  2.17820883e-09]
 [-3.64594151e-09  9.07702339e-29 -2.17820883e-09]]
stress =  [ 2.08570022e-10 -5.93008517e-11  4.62143189e-11 -1.12952045e-31
  6.87601889e-12 -3.53600787e-30]
energy per atom =  -3.2058636106600495
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0