element(s):
['P']
AFLOW prototype label:
A_oI4_74_e
Parameter names:
['a', 'b/a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0446', '0.67773461', '0.7362328', '0.20058005']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['P']
representative atom coordinates =  [[0.         0.25       0.54941995]]
spacegroup =  74
cell =  [[3.4189, 0, 0], [0, 5.0446, 0], [0, 0, 3.714]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:57:39       -1.985382       17.0625
BFGS:    1 16:57:39       -7.182905       35.6696
BFGS:    2 16:57:39       -9.019667        5.8520
BFGS:    3 16:57:39       -9.073902        3.0773
BFGS:    4 16:57:39       -9.104816        3.0071
BFGS:    5 16:57:39       -8.940234       11.9609
BFGS:    6 16:57:39       -9.196239        3.0879
BFGS:    7 16:57:39       -9.239112        2.1275
BFGS:    8 16:57:39       -9.318085        2.9321
BFGS:    9 16:57:39       -9.397959        3.1471
BFGS:   10 16:57:39       -9.486274        2.9286
BFGS:   11 16:57:39       -9.604916        1.6100
BFGS:   12 16:57:39       -9.409245       11.5587
BFGS:   13 16:57:39       -9.618644        1.7036
BFGS:   14 16:57:39       -9.624661        1.7424
BFGS:   15 16:57:39       -9.668161        1.8114
BFGS:   16 16:57:39       -9.706746        2.0167
BFGS:   17 16:57:39       -9.715846        2.6148
BFGS:   18 16:57:39       -9.720808        1.9726
BFGS:   19 16:57:39       -9.725248        2.7918
BFGS:   20 16:57:39       -9.726183        1.2437
BFGS:   21 16:57:39       -9.728256        1.0538
BFGS:   22 16:57:39       -9.742851        1.4673
BFGS:   23 16:57:39       -9.751040        4.0549
BFGS:   24 16:57:39       -9.769635        3.6718
BFGS:   25 16:57:39       -9.798885        2.9527
BFGS:   26 16:57:39       -9.822517        1.6285
BFGS:   27 16:57:39       -9.892634        0.9705
BFGS:   28 16:57:39       -9.937240        0.4769
BFGS:   29 16:57:39       -9.979418        0.8234
BFGS:   30 16:57:39      -10.022604        1.1348
BFGS:   31 16:57:39      -10.069785        1.3798
BFGS:   32 16:57:39      -10.131296        1.5566
BFGS:   33 16:57:39      -10.205246        1.6766
BFGS:   34 16:57:39      -10.295321        1.7374
BFGS:   35 16:57:39      -10.394388        2.0406
BFGS:   36 16:57:39      -10.502977        2.3361
BFGS:   37 16:57:39      -10.621275        2.5970
BFGS:   38 16:57:39      -10.748899        2.8106
BFGS:   39 16:57:39      -10.884773        2.9657
BFGS:   40 16:57:39      -11.027155        3.0536
BFGS:   41 16:57:39      -11.173827        3.0700
BFGS:   42 16:57:39      -11.322371        3.0152
BFGS:   43 16:57:39      -11.471101        2.8981
BFGS:   44 16:57:39      -11.617889        2.7251
BFGS:   45 16:57:39      -11.760847        2.5027
BFGS:   46 16:57:39      -11.898278        2.2358
BFGS:   47 16:57:39      -12.028549        1.9276
BFGS:   48 16:57:39      -12.150016        1.5838
BFGS:   49 16:57:39      -12.260992        1.2174
BFGS:   50 16:57:39      -12.354606        0.8739
BFGS:   51 16:57:39      -12.428491        0.7152
BFGS:   52 16:57:39      -12.486112        0.6921
BFGS:   53 16:57:39      -12.529489        0.7054
BFGS:   54 16:57:39      -12.559436        0.7235
BFGS:   55 16:57:39      -12.576045        0.8732
BFGS:   56 16:57:39      -12.579866        0.9632
BFGS:   57 16:57:39      -12.580414        0.9558
BFGS:   58 16:57:39      -12.589694        0.8143
BFGS:   59 16:57:39      -12.596820        0.7679
BFGS:   60 16:57:39      -12.603345        0.5715
BFGS:   61 16:57:39      -12.604451        0.4803
BFGS:   62 16:57:39      -12.604980        0.4318
BFGS:   63 16:57:40      -12.605827        0.3679
BFGS:   64 16:57:40      -12.607667        0.2478
BFGS:   65 16:57:40      -12.610552        0.2159
BFGS:   66 16:57:40      -12.619181        0.4995
BFGS:   67 16:57:40      -12.613701        0.9054
BFGS:   68 16:57:40      -12.621946        0.4011
BFGS:   69 16:57:40      -12.623244        0.3004
BFGS:   70 16:57:40      -12.625367        0.0452
BFGS:   71 16:57:40      -12.625435        0.0158
BFGS:   72 16:57:40      -12.625448        0.0017
BFGS:   73 16:57:40      -12.625448        0.0007
BFGS:   74 16:57:40      -12.625448        0.0000
BFGS:   75 16:57:40      -12.625448        0.0000
BFGS:   76 16:57:40      -12.625448        0.0000
BFGS:   77 16:57:40      -12.625448        0.0000
Minimization converged after 77 steps.
Maximum force component: 3.25996393920962e-10 eV/Angstrom
Maximum stress component: 4.692225190561694e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['P', 'P', 'P', 'P']
basis =  [[0.    0.25  0.625]
 [0.    0.75  0.375]
 [0.5   0.75  0.125]
 [0.5   0.25  0.875]]
cellpar =  Cell([[3.798325403671286, -1.715352242378805e-35, 0.0], [2.3812153931732867e-35, 3.798325403732239, 0.0], [0.0, 0.0, 5.371643300221376]])
forces =  [[ 0.00000000e+00  0.00000000e+00 -3.25996394e-10]
 [ 0.00000000e+00  0.00000000e+00  3.25996394e-10]
 [ 0.00000000e+00  0.00000000e+00 -3.25996394e-10]
 [ 0.00000000e+00  0.00000000e+00  3.25996394e-10]]
stress =  [-4.69222519e-11 -1.78974732e-11 -3.23990608e-11  0.00000000e+00
  0.00000000e+00  1.81959792e-46]
energy per atom =  -3.156362022204149
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oI4_74_e, while relaxed is A_cF8_227_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.