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 09:44:46       -1.985382        17.062489
BFGS:    1 09:44:46       -7.182905        35.669594
BFGS:    2 09:44:46       -9.019667         5.852008
BFGS:    3 09:44:46       -9.073902         3.077257
BFGS:    4 09:44:46       -9.104816         3.007149
BFGS:    5 09:44:46       -8.940234        11.960914
BFGS:    6 09:44:46       -9.196239         3.087931
BFGS:    7 09:44:46       -9.239112         2.127461
BFGS:    8 09:44:46       -9.318085         2.932088
BFGS:    9 09:44:46       -9.397959         3.147097
BFGS:   10 09:44:46       -9.486274         2.928599
BFGS:   11 09:44:46       -9.604916         1.610043
BFGS:   12 09:44:46       -9.409245        11.558739
BFGS:   13 09:44:46       -9.618644         1.703605
BFGS:   14 09:44:46       -9.624661         1.742444
BFGS:   15 09:44:46       -9.668161         1.811436
BFGS:   16 09:44:46       -9.706746         2.016655
BFGS:   17 09:44:46       -9.715846         2.614821
BFGS:   18 09:44:46       -9.720808         1.972565
BFGS:   19 09:44:46       -9.725248         2.791845
BFGS:   20 09:44:47       -9.726183         1.243734
BFGS:   21 09:44:47       -9.728256         1.053843
BFGS:   22 09:44:47       -9.742851         1.467331
BFGS:   23 09:44:47       -9.751040         4.054907
BFGS:   24 09:44:47       -9.769635         3.671780
BFGS:   25 09:44:47       -9.798885         2.952722
BFGS:   26 09:44:47       -9.822517         1.628480
BFGS:   27 09:44:47       -9.892634         0.970527
BFGS:   28 09:44:47       -9.937240         0.476912
BFGS:   29 09:44:47       -9.979418         0.823389
BFGS:   30 09:44:47      -10.022604         1.134840
BFGS:   31 09:44:47      -10.069785         1.379818
BFGS:   32 09:44:47      -10.131296         1.556631
BFGS:   33 09:44:47      -10.205246         1.676622
BFGS:   34 09:44:47      -10.295321         1.737401
BFGS:   35 09:44:47      -10.394388         2.040595
BFGS:   36 09:44:47      -10.502977         2.336103
BFGS:   37 09:44:47      -10.621275         2.596958
BFGS:   38 09:44:47      -10.748899         2.810597
BFGS:   39 09:44:47      -10.884773         2.965662
BFGS:   40 09:44:47      -11.027155         3.053608
BFGS:   41 09:44:47      -11.173827         3.070022
BFGS:   42 09:44:47      -11.322371         3.015250
BFGS:   43 09:44:47      -11.471101         2.898123
BFGS:   44 09:44:47      -11.617889         2.725121
BFGS:   45 09:44:47      -11.760847         2.502715
BFGS:   46 09:44:47      -11.898278         2.235751
BFGS:   47 09:44:47      -12.028549         1.927648
BFGS:   48 09:44:47      -12.150016         1.583848
BFGS:   49 09:44:47      -12.260992         1.217442
BFGS:   50 09:44:47      -12.354606         0.873867
BFGS:   51 09:44:47      -12.428491         0.715170
BFGS:   52 09:44:47      -12.486112         0.692118
BFGS:   53 09:44:47      -12.529489         0.705398
BFGS:   54 09:44:47      -12.559436         0.723493
BFGS:   55 09:44:47      -12.576045         0.873153
BFGS:   56 09:44:47      -12.579866         0.963160
BFGS:   57 09:44:47      -12.580414         0.955760
BFGS:   58 09:44:47      -12.589694         0.814333
BFGS:   59 09:44:47      -12.596820         0.767856
BFGS:   60 09:44:47      -12.603345         0.571490
BFGS:   61 09:44:47      -12.604451         0.480276
BFGS:   62 09:44:47      -12.604980         0.431819
BFGS:   63 09:44:47      -12.605827         0.367874
BFGS:   64 09:44:47      -12.607667         0.247836
BFGS:   65 09:44:47      -12.610552         0.215914
BFGS:   66 09:44:47      -12.619181         0.499474
BFGS:   67 09:44:47      -12.613701         0.905398
BFGS:   68 09:44:47      -12.621946         0.401065
BFGS:   69 09:44:47      -12.623244         0.300352
BFGS:   70 09:44:47      -12.625367         0.045237
BFGS:   71 09:44:47      -12.625435         0.015763
BFGS:   72 09:44:47      -12.625448         0.001733
BFGS:   73 09:44:47      -12.625448         0.000664
BFGS:   74 09:44:47      -12.625448         0.000032
BFGS:   75 09:44:47      -12.625448         0.000002
BFGS:   76 09:44:47      -12.625448         0.000000
BFGS:   77 09:44:47      -12.625448         0.000000
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.