element(s):
['Si']
AFLOW prototype label:
A_hP58_164_2d3i3j
Parameter names:
['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.42717347]
 [0.33333333 0.66666667 0.57149774]
 [0.13353688 0.86646312 0.49951896]
 [0.20865981 0.79134019 0.62176631]
 [0.20852652 0.79147348 0.37695719]
 [0.6204523  0.00102807 0.29513767]
 [0.75539337 0.75600537 0.17356382]
 [0.5788076  0.91233898 0.05812132]]
spacegroup =  164
cell =  [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:41:15     -257.295203         3.578050
BFGS:    1 20:41:15     -256.973441         5.311279
BFGS:    2 20:41:16     -257.993759         1.476509
BFGS:    3 20:41:16     -258.005720         1.959889
BFGS:    4 20:41:16     -258.085168         0.524219
BFGS:    5 20:41:17     -258.130424         0.565023
BFGS:    6 20:41:17     -258.222365         0.569557
BFGS:    7 20:41:17     -258.330261         0.528228
BFGS:    8 20:41:17     -258.408247         0.442704
BFGS:    9 20:41:18     -258.457091         0.394835
BFGS:   10 20:41:18     -258.483156         0.347555
BFGS:   11 20:41:18     -258.500855         0.294281
BFGS:   12 20:41:19     -258.518335         0.283876
BFGS:   13 20:41:19     -258.565351         0.251714
BFGS:   14 20:41:19     -258.597081         0.224959
BFGS:   15 20:41:19     -258.617959         0.196685
BFGS:   16 20:41:20     -258.637395         0.171362
BFGS:   17 20:41:20     -258.658112         0.156895
BFGS:   18 20:41:20     -258.680119         0.140935
BFGS:   19 20:41:21     -258.701672         0.116136
BFGS:   20 20:41:21     -258.719587         0.076500
BFGS:   21 20:41:21     -258.727455         0.051685
BFGS:   22 20:41:21     -258.728129         0.040242
BFGS:   23 20:41:22     -258.728562         0.031624
BFGS:   24 20:41:22     -258.728689         0.029837
BFGS:   25 20:41:22     -258.728940         0.028658
BFGS:   26 20:41:23     -258.729088         0.030386
BFGS:   27 20:41:23     -258.729199         0.032689
BFGS:   28 20:41:23     -258.729283         0.033981
BFGS:   29 20:41:24     -258.729400         0.034085
BFGS:   30 20:41:24     -258.729572         0.032546
BFGS:   31 20:41:24     -258.729850         0.028662
BFGS:   32 20:41:24     -258.730224         0.025268
BFGS:   33 20:41:25     -258.730581         0.020627
BFGS:   34 20:41:25     -258.730802         0.017183
BFGS:   35 20:41:25     -258.730942         0.018136
BFGS:   36 20:41:26     -258.731120         0.021411
BFGS:   37 20:41:26     -258.731461         0.026427
BFGS:   38 20:41:26     -258.732014         0.026758
BFGS:   39 20:41:27     -258.732581         0.019046
BFGS:   40 20:41:27     -258.732843         0.006439
BFGS:   41 20:41:27     -258.732886         0.001679
BFGS:   42 20:41:27     -258.732888         0.000405
BFGS:   43 20:41:28     -258.732888         0.000181
BFGS:   44 20:41:28     -258.732888         0.000067
BFGS:   45 20:41:28     -258.732888         0.000012
BFGS:   46 20:41:29     -258.732888         0.000003
BFGS:   47 20:41:29     -258.732888         0.000001
BFGS:   48 20:41:29     -258.732888         0.000000
BFGS:   49 20:41:29     -258.732888         0.000000
BFGS:   50 20:41:30     -258.732888         0.000000
Minimization converged after 50 steps.
Maximum force component: 3.894388568619714e-09 eV/Angstrom
Maximum stress component: 3.643176791887805e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 4.28118607e-01]
 [6.66666663e-01 3.33333337e-01 5.71881393e-01]
 [3.33333330e-01 6.66666670e-01 5.71851055e-01]
 [6.66666663e-01 3.33333337e-01 4.28148945e-01]
 [1.33627715e-01 8.66372285e-01 4.99990198e-01]
 [1.33627715e-01 2.67255440e-01 4.99990198e-01]
 [7.32744560e-01 8.66372285e-01 4.99990198e-01]
 [8.66372279e-01 1.33627721e-01 5.00009802e-01]
 [2.67255433e-01 1.33627721e-01 5.00009802e-01]
 [8.66372279e-01 7.32744567e-01 5.00009802e-01]
 [2.08505680e-01 7.91494320e-01 6.20107184e-01]
 [2.08505680e-01 4.17011370e-01 6.20107184e-01]
 [5.82988630e-01 7.91494320e-01 6.20107184e-01]
 [7.91494313e-01 2.08505687e-01 3.79892816e-01]
 [4.17011363e-01 2.08505687e-01 3.79892816e-01]
 [7.91494313e-01 5.82988637e-01 3.79892816e-01]
 [2.08501505e-01 7.91498495e-01 3.79867692e-01]
 [2.08501505e-01 4.17003021e-01 3.79867692e-01]
 [5.82996979e-01 7.91498495e-01 3.79867692e-01]
 [7.91498488e-01 2.08501512e-01 6.20132308e-01]
 [4.17003014e-01 2.08501512e-01 6.20132308e-01]
 [7.91498488e-01 5.82996986e-01 6.20132308e-01]
 [6.18318969e-01 2.24304661e-05 2.99006793e-01]
 [9.99977570e-01 6.18296548e-01 2.99006793e-01]
 [3.81703452e-01 3.81681031e-01 2.99006793e-01]
 [2.24237995e-05 6.18318975e-01 7.00993207e-01]
 [6.18296542e-01 9.99977576e-01 7.00993207e-01]
 [3.81681025e-01 3.81703458e-01 7.00993207e-01]
 [3.81681025e-01 9.99977576e-01 7.00993207e-01]
 [2.24237995e-05 3.81703458e-01 7.00993207e-01]
 [6.18296542e-01 6.18318975e-01 7.00993207e-01]
 [9.99977570e-01 3.81681031e-01 2.99006793e-01]
 [3.81703452e-01 2.24304661e-05 2.99006793e-01]
 [6.18318969e-01 6.18296548e-01 2.99006793e-01]
 [7.57199674e-01 7.57375821e-01 1.78037273e-01]
 [2.42624179e-01 9.99823862e-01 1.78037273e-01]
 [1.76137822e-04 2.42800326e-01 1.78037273e-01]
 [7.57375815e-01 7.57199680e-01 8.21962727e-01]
 [9.99823856e-01 2.42624185e-01 8.21962727e-01]
 [2.42800320e-01 1.76144489e-04 8.21962727e-01]
 [2.42800320e-01 2.42624185e-01 8.21962727e-01]
 [7.57375815e-01 1.76144489e-04 8.21962727e-01]
 [9.99823856e-01 7.57199680e-01 8.21962727e-01]
 [2.42624179e-01 2.42800326e-01 1.78037273e-01]
 [1.76137822e-04 7.57375821e-01 1.78037273e-01]
 [7.57199674e-01 9.99823862e-01 1.78037273e-01]
 [5.79230541e-01 9.12434106e-01 6.00404519e-02]
 [8.75658939e-02 6.66796445e-01 6.00404519e-02]
 [3.33203555e-01 4.20769459e-01 6.00404519e-02]
 [9.12434099e-01 5.79230548e-01 9.39959548e-01]
 [6.66796438e-01 8.75659006e-02 9.39959548e-01]
 [4.20769452e-01 3.33203562e-01 9.39959548e-01]
 [4.20769452e-01 8.75659006e-02 9.39959548e-01]
 [9.12434099e-01 3.33203562e-01 9.39959548e-01]
 [6.66796438e-01 5.79230548e-01 9.39959548e-01]
 [8.75658939e-02 4.20769459e-01 6.00404519e-02]
 [3.33203555e-01 9.12434106e-01 6.00404519e-02]
 [5.79230541e-01 6.66796445e-01 6.00404519e-02]]
cellpar =  Cell([[10.16319081898502, 5.524739226212318e-18, 3.705798627762533e-38], [-5.08159540949251, 8.801581432749792, -3.93881151165413e-37], [-1.819511401265296e-36, -2.0965980621484263e-36, 16.211880850022414]])
forces =  [[ 2.67244797e-30 -1.43079529e-46  1.11759146e-09]
 [-1.33622398e-30  2.31440783e-30 -1.11759146e-09]
 [-4.34272795e-30  4.05021371e-30 -7.92170329e-10]
 [ 5.17786794e-30 -4.62881566e-30  7.92170329e-10]
 [-9.64837742e-10  5.57049330e-10  3.72426413e-11]
 [-8.98035348e-26 -1.11409866e-09  3.72426413e-11]
 [ 9.64837742e-10  5.57049330e-10  3.72426413e-11]
 [ 9.64837742e-10 -5.57049330e-10 -3.72426413e-11]
 [-9.64837742e-10 -5.57049330e-10 -3.72426413e-11]
 [ 8.98035348e-26  1.11409866e-09 -3.72426413e-11]
 [-9.61587511e-10  5.55172808e-10  1.36970594e-09]
 [ 1.73562230e-25 -1.11034562e-09  1.36970594e-09]
 [ 9.61587511e-10  5.55172808e-10  1.36970594e-09]
 [ 9.61587511e-10 -5.55172808e-10 -1.36970594e-09]
 [-9.61587511e-10 -5.55172808e-10 -1.36970594e-09]
 [-4.22060677e-26  1.11034562e-09 -1.36970594e-09]
 [-8.26177255e-10  4.76993661e-10 -1.22284081e-09]
 [-5.12117877e-26 -9.53987322e-10 -1.22284081e-09]
 [ 8.26177255e-10  4.76993661e-10 -1.22284081e-09]
 [ 8.26177255e-10 -4.76993661e-10  1.22284081e-09]
 [-8.26177255e-10 -4.76993661e-10  1.22284081e-09]
 [ 5.12117877e-26  9.53987322e-10  1.22284081e-09]
 [ 1.69571998e-10  2.03134001e-10 -8.95681640e-10]
 [-2.60705204e-10  4.52866577e-11 -8.95681640e-10]
 [ 9.11332061e-11 -2.48420659e-10 -8.95681640e-10]
 [ 9.11332061e-11  2.48420659e-10  8.95681640e-10]
 [ 1.69571998e-10 -2.03134001e-10  8.95681640e-10]
 [-2.60705204e-10 -4.52866577e-11  8.95681640e-10]
 [-1.69571998e-10 -2.03134001e-10  8.95681640e-10]
 [ 2.60705204e-10 -4.52866577e-11  8.95681640e-10]
 [-9.11332061e-11  2.48420659e-10  8.95681640e-10]
 [-9.11332061e-11 -2.48420659e-10 -8.95681640e-10]
 [-1.69571998e-10  2.03134001e-10 -8.95681640e-10]
 [ 2.60705204e-10  4.52866577e-11 -8.95681640e-10]
 [-3.68408462e-09 -1.40775539e-09  4.90146248e-10]
 [ 3.06119424e-09 -2.48663318e-09  4.90146248e-10]
 [ 6.22890381e-10  3.89438857e-09  4.90146248e-10]
 [ 6.22890381e-10 -3.89438857e-09 -4.90146248e-10]
 [-3.68408462e-09  1.40775539e-09 -4.90146248e-10]
 [ 3.06119424e-09  2.48663318e-09 -4.90146248e-10]
 [ 3.68408462e-09  1.40775539e-09 -4.90146248e-10]
 [-3.06119424e-09  2.48663318e-09 -4.90146248e-10]
 [-6.22890381e-10 -3.89438857e-09 -4.90146248e-10]
 [-6.22890381e-10  3.89438857e-09  4.90146248e-10]
 [ 3.68408462e-09 -1.40775539e-09  4.90146248e-10]
 [-3.06119424e-09 -2.48663318e-09  4.90146248e-10]
 [ 2.15943566e-10  1.85885677e-09 -2.51115027e-10]
 [-1.71778897e-09 -7.42415771e-10 -2.51115027e-10]
 [ 1.50184540e-09 -1.11644100e-09 -2.51115027e-10]
 [ 1.50184540e-09  1.11644100e-09  2.51115027e-10]
 [ 2.15943566e-10 -1.85885677e-09  2.51115027e-10]
 [-1.71778897e-09  7.42415771e-10  2.51115027e-10]
 [-2.15943566e-10 -1.85885677e-09  2.51115027e-10]
 [ 1.71778897e-09  7.42415771e-10  2.51115027e-10]
 [-1.50184540e-09  1.11644100e-09  2.51115027e-10]
 [-1.50184540e-09 -1.11644100e-09 -2.51115027e-10]
 [-2.15943566e-10  1.85885677e-09 -2.51115027e-10]
 [ 1.71778897e-09 -7.42415771e-10 -2.51115027e-10]]
stress =  [-9.57864821e-12 -9.57864821e-12  3.64317679e-11  4.43652564e-47
  1.40516035e-47  1.92272389e-27]
energy per atom =  -4.460911860609204
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0