element(s):
['Fe', 'P']
AFLOW prototype label:
AB_oP8_62_c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['5.5253', '0.684723', '1.0915606', '0.99940693', '0.74876339', '0.74889182', '0.40797841']
Parameter values for parameter set 1:
['5.3671', '0.63397365', '1.1410259', '0.9932191', '0.81416694', '0.83122955', '0.43182403']
model name:
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'P']
representative atom coordinates = [[0.99940693 0.25 0.74876339]
[0.74889182 0.25 0.40797841]]
spacegroup = 62
cell = [[5.5253, 0, 0], [0, 3.7833, 0], [0, 0, 6.0312]]
=========================================
Step Time Energy fmax
BFGS: 0 21:49:53 -32.610072 3.680254
BFGS: 1 21:49:53 -32.935243 3.620540
BFGS: 2 21:49:53 -33.251639 3.550050
BFGS: 3 21:49:53 -33.558525 3.469019
BFGS: 4 21:49:53 -33.855229 3.377909
BFGS: 5 21:49:53 -34.141148 3.277334
BFGS: 6 21:49:53 -34.415750 3.167966
BFGS: 7 21:49:54 -34.678567 3.050443
BFGS: 8 21:49:54 -34.929174 2.925295
BFGS: 9 21:49:54 -35.167166 2.792884
BFGS: 10 21:49:54 -35.392137 2.653386
BFGS: 11 21:49:54 -35.603661 2.506785
BFGS: 12 21:49:54 -35.801273 2.352890
BFGS: 13 21:49:54 -35.984464 2.191368
BFGS: 14 21:49:54 -36.152671 2.021782
BFGS: 15 21:49:54 -36.305284 1.843634
BFGS: 16 21:49:54 -36.441652 1.656408
BFGS: 17 21:49:55 -36.561092 1.459621
BFGS: 18 21:49:55 -36.662916 1.252876
BFGS: 19 21:49:55 -36.746463 1.035935
BFGS: 20 21:49:55 -36.811152 0.808826
BFGS: 21 21:49:55 -36.856585 0.572061
BFGS: 22 21:49:55 -36.882782 0.327204
BFGS: 23 21:49:55 -36.891090 0.292053
BFGS: 24 21:49:55 -36.892611 0.288866
BFGS: 25 21:49:56 -36.905823 0.196536
BFGS: 26 21:49:56 -36.911984 0.116595
BFGS: 27 21:49:56 -36.914612 0.150109
BFGS: 28 21:49:56 -36.918351 0.164627
BFGS: 29 21:49:56 -36.922324 0.152902
BFGS: 30 21:49:56 -36.925712 0.103725
BFGS: 31 21:49:56 -36.928611 0.059399
BFGS: 32 21:49:57 -36.929418 0.019334
BFGS: 33 21:49:57 -36.929454 0.018175
BFGS: 34 21:49:57 -36.929844 0.034253
BFGS: 35 21:49:57 -36.933700 0.153557
BFGS: 36 21:49:57 -36.952847 0.265312
BFGS: 37 21:49:57 -36.960043 0.204195
BFGS: 38 21:49:58 -36.976111 0.169561
BFGS: 39 21:49:58 -36.988440 0.116620
BFGS: 40 21:49:58 -36.993752 0.073067
BFGS: 41 21:49:58 -36.994240 0.049073
BFGS: 42 21:49:58 -36.994412 0.057193
BFGS: 43 21:49:58 -36.994841 0.061437
BFGS: 44 21:49:58 -36.995436 0.055605
BFGS: 45 21:49:59 -36.996095 0.056788
BFGS: 46 21:49:59 -36.996905 0.051420
BFGS: 47 21:49:59 -36.997337 0.089656
BFGS: 48 21:49:59 -36.998051 0.055077
BFGS: 49 21:49:59 -36.998480 0.049203
BFGS: 50 21:49:59 -36.999183 0.047097
BFGS: 51 21:49:59 -36.999441 0.039419
BFGS: 52 21:50:00 -36.999747 0.026933
BFGS: 53 21:50:00 -36.999954 0.008761
BFGS: 54 21:50:00 -36.999985 0.002736
BFGS: 55 21:50:00 -36.999988 0.000936
BFGS: 56 21:50:00 -36.999988 0.000160
BFGS: 57 21:50:00 -36.999988 0.000016
BFGS: 58 21:50:01 -36.999988 0.000002
BFGS: 59 21:50:01 -36.999988 0.000000
BFGS: 60 21:50:01 -36.999988 0.000000
Minimization converged after 60 steps.
Maximum force component: 4.701507069944378e-09 eV/Angstrom
Maximum stress component: 3.965824914527838e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P']
basis = [[0.00489752 0.25 0.7317101 ]
[0.49510248 0.75 0.2317101 ]
[0.99510248 0.75 0.2682899 ]
[0.50489752 0.25 0.7682899 ]
[0.73353871 0.25 0.40958085]
[0.76646129 0.75 0.90958085]
[0.26646129 0.75 0.59041915]
[0.23353871 0.25 0.09041915]]
cellpar = Cell([[5.323171746192196, 1.478858561123576e-36, 0.0], [-1.0973605562205527e-35, 3.217999397980633, 0.0], [0.0, 0.0, 5.33211741848661]])
forces = [[-7.73917156e-10 6.34638480e-31 4.70150707e-09]
[ 7.73917156e-10 6.34638480e-31 4.70150707e-09]
[ 7.73917156e-10 6.34638480e-31 -4.70150707e-09]
[-7.73917156e-10 -2.15006028e-46 -4.70150707e-09]
[-3.23649206e-09 -6.34638480e-31 -2.64976078e-09]
[ 3.23649206e-09 -3.17319240e-31 -2.64976078e-09]
[ 3.23649206e-09 6.34638480e-31 2.64976078e-09]
[-3.23649206e-09 6.34638480e-31 2.64976078e-09]]
stress = [ 3.13109004e-10 -2.42998783e-10 -3.96582491e-10 0.00000000e+00
0.00000000e+00 1.37055354e-45]
energy per atom = -4.624998526942137
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'P']
representative atom coordinates = [[0.9932191 0.25 0.81416694]
[0.83122955 0.25 0.43182403]]
spacegroup = 62
cell = [[5.3671, 0, 0], [0, 3.4026, 0], [0, 0, 6.124]]
=========================================
Step Time Energy fmax
BFGS: 0 21:50:15 -34.291424 2.035380
BFGS: 1 21:50:15 -34.460181 1.975018
BFGS: 2 21:50:16 -34.734673 1.864814
BFGS: 3 21:50:16 -34.988032 1.744280
BFGS: 4 21:50:16 -35.218285 1.611528
BFGS: 5 21:50:16 -35.423489 1.460624
BFGS: 6 21:50:16 -35.601518 1.282527
BFGS: 7 21:50:16 -35.751485 1.089187
BFGS: 8 21:50:16 -35.872342 0.881206
BFGS: 9 21:50:17 -35.963067 0.658719
BFGS: 10 21:50:17 -36.023037 0.421953
BFGS: 11 21:50:17 -36.052850 0.217917
BFGS: 12 21:50:17 -36.059528 0.214767
BFGS: 13 21:50:17 -36.064939 0.243118
BFGS: 14 21:50:17 -36.072179 0.216862
BFGS: 15 21:50:18 -36.074897 0.157911
BFGS: 16 21:50:18 -36.076558 0.099157
BFGS: 17 21:50:18 -36.077597 0.069152
BFGS: 18 21:50:18 -36.078434 0.051159
BFGS: 19 21:50:18 -36.078944 0.053982
BFGS: 20 21:50:18 -36.079432 0.050435
BFGS: 21 21:50:18 -36.079969 0.039146
BFGS: 22 21:50:19 -36.080366 0.032723
BFGS: 23 21:50:19 -36.080506 0.022241
BFGS: 24 21:50:19 -36.080542 0.020657
BFGS: 25 21:50:19 -36.080569 0.021029
BFGS: 26 21:50:19 -36.080605 0.018054
BFGS: 27 21:50:19 -36.080635 0.011980
BFGS: 28 21:50:19 -36.080654 0.009252
BFGS: 29 21:50:19 -36.080669 0.010571
BFGS: 30 21:50:19 -36.080693 0.013473
BFGS: 31 21:50:19 -36.080727 0.013577
BFGS: 32 21:50:20 -36.080757 0.008552
BFGS: 33 21:50:20 -36.080768 0.002785
BFGS: 34 21:50:20 -36.080769 0.000859
BFGS: 35 21:50:20 -36.080769 0.000851
BFGS: 36 21:50:20 -36.080769 0.000741
BFGS: 37 21:50:20 -36.080769 0.000428
BFGS: 38 21:50:20 -36.080769 0.000128
BFGS: 39 21:50:20 -36.080769 0.000033
BFGS: 40 21:50:20 -36.080769 0.000004
BFGS: 41 21:50:20 -36.080769 0.000000
BFGS: 42 21:50:21 -36.080769 0.000000
BFGS: 43 21:50:21 -36.080769 0.000000
Minimization converged after 43 steps.
Maximum force component: 6.246278044493361e-10 eV/Angstrom
Maximum stress component: 1.3519964278901602e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P']
basis = [[0.97838877 0.25 0.81907286]
[0.52161123 0.75 0.31907286]
[0.02161123 0.75 0.18092714]
[0.47838877 0.25 0.68092714]
[0.82458177 0.25 0.42595759]
[0.67541823 0.75 0.92595759]
[0.17541823 0.75 0.57404241]
[0.32458177 0.25 0.07404241]]
cellpar = Cell([[5.10538537236231, -9.873345239513766e-36, 0.0], [-2.722045327939436e-37, 3.154806519706653, 0.0], [0.0, 0.0, 5.713079436899138]])
forces = [[-6.24087095e-10 -3.11087941e-31 1.01506193e-10]
[ 6.24087095e-10 3.11087941e-31 1.01506193e-10]
[ 6.24087095e-10 3.11087941e-31 -1.01506193e-10]
[-6.24087095e-10 1.20692698e-45 -1.01506193e-10]
[-3.32364177e-10 1.55543970e-31 -6.24627804e-10]
[ 3.32364177e-10 -6.42761717e-46 -6.24627804e-10]
[ 3.32364177e-10 -6.42761717e-46 6.24627804e-10]
[-3.32364177e-10 6.42761717e-46 6.24627804e-10]]
stress = [-7.93045946e-11 2.55159285e-11 -1.35199643e-10 0.00000000e+00
0.00000000e+00 -7.68326106e-48]
energy per atom = -4.510096180432223
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1