element(s):
['Fe', 'P']
AFLOW prototype label:
AB2_oP6_58_a_g
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9346', '1.1539132', '0.55009525', '0.82972729', '0.62927186']
model name:
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'P']
representative atom coordinates = [[0. 0. 0. ]
[0.82972729 0.62927186 0. ]]
spacegroup = 58
cell = [[4.9346, 0, 0], [0, 5.6941, 0], [0, 0, 2.7145]]
=========================================
Step Time Energy fmax
BFGS: 0 13:33:27 -7.368338 7.221803
BFGS: 1 13:33:27 -9.054623 6.672344
BFGS: 2 13:33:27 -10.280587 6.138107
BFGS: 3 13:33:27 -11.229259 5.616934
BFGS: 4 13:33:27 -11.991418 5.108707
BFGS: 5 13:33:27 -12.620072 4.612546
BFGS: 6 13:33:27 -13.147522 4.129152
BFGS: 7 13:33:27 -13.593388 3.660636
BFGS: 8 13:33:27 -13.971287 3.209547
BFGS: 9 13:33:27 -14.291221 2.778688
BFGS: 10 13:33:27 -14.560871 2.371006
BFGS: 11 13:33:27 -14.786521 1.989403
BFGS: 12 13:33:27 -14.973619 1.636124
BFGS: 13 13:33:27 -15.126982 1.313162
BFGS: 14 13:33:27 -15.250998 1.025752
BFGS: 15 13:33:27 -15.349695 0.775191
BFGS: 16 13:33:27 -15.426903 0.571408
BFGS: 17 13:33:27 -15.486035 0.459049
BFGS: 18 13:33:27 -15.529921 0.359691
BFGS: 19 13:33:27 -15.560827 0.268361
BFGS: 20 13:33:27 -15.580677 0.273742
BFGS: 21 13:33:27 -15.591727 0.348774
BFGS: 22 13:33:27 -15.596655 0.358197
BFGS: 23 13:33:27 -15.607826 0.328886
BFGS: 24 13:33:27 -15.617912 0.245641
BFGS: 25 13:33:27 -15.623660 0.143138
BFGS: 26 13:33:27 -15.625717 0.137699
BFGS: 27 13:33:27 -15.628536 0.165040
BFGS: 28 13:33:27 -15.633197 0.177699
BFGS: 29 13:33:27 -15.639878 0.149926
BFGS: 30 13:33:27 -15.644429 0.075178
BFGS: 31 13:33:27 -15.645540 0.059569
BFGS: 32 13:33:27 -15.645890 0.052753
BFGS: 33 13:33:27 -15.646189 0.041667
BFGS: 34 13:33:27 -15.646618 0.021542
BFGS: 35 13:33:27 -15.646857 0.014009
BFGS: 36 13:33:27 -15.646911 0.007445
BFGS: 37 13:33:27 -15.646916 0.005662
BFGS: 38 13:33:27 -15.646918 0.006143
BFGS: 39 13:33:27 -15.646922 0.006672
BFGS: 40 13:33:27 -15.646930 0.006578
BFGS: 41 13:33:27 -15.646942 0.004795
BFGS: 42 13:33:27 -15.646951 0.002304
BFGS: 43 13:33:27 -15.646954 0.000609
BFGS: 44 13:33:27 -15.646954 0.000091
BFGS: 45 13:33:27 -15.646954 0.000008
BFGS: 46 13:33:27 -15.646954 0.000001
BFGS: 47 13:33:27 -15.646954 0.000000
BFGS: 48 13:33:27 -15.646954 0.000000
Minimization converged after 48 steps.
Maximum force component: 2.444312100814694e-10 eV/Angstrom
Maximum stress component: 4.276499582936713e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[7.69215180e-01 6.61178644e-01 5.17217514e-37]
[2.30784820e-01 3.38821356e-01 2.26353835e-36]
[7.30784820e-01 1.61178644e-01 5.00000000e-01]
[2.69215180e-01 8.38821356e-01 5.00000000e-01]]
cellpar = Cell([[5.697277109501557, 3.527932080939637e-36, 0.0], [-5.007862641875586e-35, 5.964774800586841, 0.0], [0.0, 0.0, 3.197645066637336]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.62793791e-10 2.44431210e-10 0.00000000e+00]
[-1.62793791e-10 -2.44431210e-10 0.00000000e+00]
[-1.62793791e-10 2.44431210e-10 0.00000000e+00]
[ 1.62793791e-10 -2.44431210e-10 0.00000000e+00]]
stress = [ 4.27649958e-11 3.91031509e-11 2.36405676e-11 0.00000000e+00
0.00000000e+00 -7.25419223e-34]
energy per atom = -2.6078256341804553
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0