element(s):
['Fe']
AFLOW prototype label:
A_tP28_136_f2ij
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735']
model name:
EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0.40120284 0.40120284 0. ]
[0.47392804 0.13606103 0. ]
[0.75454574 0.04589693 0. ]
[0.20358403 0.20358403 0.25196735]]
spacegroup = 136
cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]]
=========================================
Step Time Energy fmax
BFGS: 0 17:50:52 -113.999426 1.478447
BFGS: 1 17:50:52 -114.108730 1.457840
BFGS: 2 17:50:52 -114.342375 1.408056
BFGS: 3 17:50:53 -114.550499 1.355866
BFGS: 4 17:50:53 -114.738095 1.300442
BFGS: 5 17:50:53 -114.909344 1.243012
BFGS: 6 17:50:53 -115.067905 1.184440
BFGS: 7 17:50:53 -115.216609 1.125471
BFGS: 8 17:50:54 -115.357471 1.066514
BFGS: 9 17:50:54 -115.491785 1.007736
BFGS: 10 17:50:55 -115.620286 0.949206
BFGS: 11 17:50:55 -115.743307 0.890935
BFGS: 12 17:50:55 -115.860900 0.832902
BFGS: 13 17:50:55 -115.972922 0.775013
BFGS: 14 17:50:55 -116.079080 0.716976
BFGS: 15 17:50:55 -116.178988 0.669370
BFGS: 16 17:50:56 -116.272226 0.649315
BFGS: 17 17:50:56 -116.358360 0.620898
BFGS: 18 17:50:56 -116.436922 0.583770
BFGS: 19 17:50:57 -116.507398 0.538297
BFGS: 20 17:50:57 -116.569293 0.484892
BFGS: 21 17:50:57 -116.622138 0.423818
BFGS: 22 17:50:57 -116.665501 0.355145
BFGS: 23 17:50:58 -116.698995 0.278694
BFGS: 24 17:50:58 -116.722310 0.193981
BFGS: 25 17:50:58 -116.735362 0.231214
BFGS: 26 17:50:58 -116.739454 0.244889
BFGS: 27 17:50:59 -116.744575 0.239682
BFGS: 28 17:50:59 -116.749431 0.209018
BFGS: 29 17:50:59 -116.752061 0.175204
BFGS: 30 17:51:00 -116.754042 0.147300
BFGS: 31 17:51:00 -116.756955 0.114522
BFGS: 32 17:51:00 -116.761805 0.085509
BFGS: 33 17:51:01 -116.767539 0.098797
BFGS: 34 17:51:01 -116.771820 0.096624
BFGS: 35 17:51:02 -116.774067 0.068093
BFGS: 36 17:51:02 -116.775379 0.039404
BFGS: 37 17:51:03 -116.776237 0.021929
BFGS: 38 17:51:03 -116.776610 0.017787
BFGS: 39 17:51:03 -116.776733 0.013771
BFGS: 40 17:51:03 -116.776803 0.009299
BFGS: 41 17:51:03 -116.776864 0.008180
BFGS: 42 17:51:04 -116.776901 0.008221
BFGS: 43 17:51:04 -116.776925 0.008934
BFGS: 44 17:51:04 -116.776954 0.008126
BFGS: 45 17:51:05 -116.777002 0.006075
BFGS: 46 17:51:05 -116.777057 0.004606
BFGS: 47 17:51:05 -116.777090 0.004404
BFGS: 48 17:51:05 -116.777100 0.003351
BFGS: 49 17:51:06 -116.777103 0.002275
BFGS: 50 17:51:06 -116.777104 0.001253
BFGS: 51 17:51:06 -116.777105 0.000606
BFGS: 52 17:51:07 -116.777105 0.000372
BFGS: 53 17:51:07 -116.777106 0.000246
BFGS: 54 17:51:08 -116.777106 0.000138
BFGS: 55 17:51:08 -116.777106 0.000062
BFGS: 56 17:51:08 -116.777106 0.000027
BFGS: 57 17:51:08 -116.777106 0.000008
BFGS: 58 17:51:09 -116.777106 0.000002
BFGS: 59 17:51:09 -116.777106 0.000000
BFGS: 60 17:51:09 -116.777106 0.000000
BFGS: 61 17:51:09 -116.777106 0.000000
Minimization converged after 61 steps.
Maximum force component: 3.328818647813095e-09 eV/Angstrom
Maximum stress component: 6.345301381809451e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[4.00728588e-01 4.00728588e-01 0.00000000e+00]
[5.99271412e-01 5.99271412e-01 1.03890997e-32]
[9.92714124e-02 9.00728588e-01 5.00000000e-01]
[9.00728588e-01 9.92714124e-02 5.00000000e-01]
[4.69268216e-01 1.32753338e-01 0.00000000e+00]
[5.30731784e-01 8.67246662e-01 9.64702116e-33]
[3.67246662e-01 9.69268216e-01 5.00000000e-01]
[6.32753338e-01 3.07317838e-02 5.00000000e-01]
[3.07317838e-02 6.32753338e-01 5.00000000e-01]
[9.69268216e-01 3.67246662e-01 5.00000000e-01]
[1.32753338e-01 4.69268216e-01 0.00000000e+00]
[8.67246662e-01 5.30731784e-01 1.40170393e-33]
[7.50898675e-01 5.49682941e-02 0.00000000e+00]
[2.49101325e-01 9.45031706e-01 3.62793958e-33]
[4.45031706e-01 2.50898675e-01 5.00000000e-01]
[5.54968294e-01 7.49101325e-01 5.00000000e-01]
[7.49101325e-01 5.54968294e-01 5.00000000e-01]
[2.50898675e-01 4.45031706e-01 5.00000000e-01]
[5.49682941e-02 7.50898675e-01 0.00000000e+00]
[9.45031706e-01 2.49101325e-01 0.00000000e+00]
[1.89708386e-01 1.89708386e-01 2.52352846e-01]
[8.10291614e-01 8.10291614e-01 2.52352846e-01]
[3.10291614e-01 6.89708386e-01 7.52352846e-01]
[6.89708386e-01 3.10291614e-01 7.52352846e-01]
[3.10291614e-01 6.89708386e-01 2.47647154e-01]
[6.89708386e-01 3.10291614e-01 2.47647154e-01]
[1.89708386e-01 1.89708386e-01 7.47647154e-01]
[8.10291614e-01 8.10291614e-01 7.47647154e-01]]
cellpar = Cell([[8.70110225315945, 4.920518128899022e-37, 3.102039850806552e-32], [1.5297714505130893e-37, 8.701102253159446, -3.9873215184708644e-18], [-6.803808668468438e-33, -2.004228402393585e-18, 4.6715727016247985]])
forces = [[ 1.15530032e-09 1.15530032e-09 -5.29421870e-28]
[-1.15530032e-09 -1.15530032e-09 5.29421870e-28]
[-1.15530032e-09 1.15530032e-09 -5.29421870e-28]
[ 1.15530032e-09 -1.15530032e-09 5.29421870e-28]
[ 2.92507817e-10 -3.19910288e-09 1.46600412e-27]
[-2.92507817e-10 3.19910288e-09 -1.46594654e-27]
[ 3.19910288e-09 2.92507817e-10 -1.34043099e-28]
[-3.19910288e-09 -2.92507817e-10 1.34043099e-28]
[-2.92507817e-10 -3.19910288e-09 1.46588896e-27]
[ 2.92507817e-10 3.19910288e-09 -1.46600412e-27]
[-3.19910288e-09 2.92507817e-10 -1.34043099e-28]
[ 3.19910288e-09 -2.92507817e-10 1.34043099e-28]
[-1.07665556e-09 -2.42699155e-09 1.11229559e-27]
[ 1.07665556e-09 2.42699155e-09 -1.11206526e-27]
[ 2.42699155e-09 -1.07665556e-09 4.93382534e-28]
[-2.42699155e-09 1.07665556e-09 -4.93382534e-28]
[ 1.07665556e-09 -2.42699155e-09 1.11206526e-27]
[-1.07665556e-09 2.42699155e-09 -1.11229559e-27]
[-2.42699155e-09 -1.07665556e-09 4.93440116e-28]
[ 2.42699155e-09 1.07665556e-09 -4.93382534e-28]
[-7.03236850e-10 -7.03236850e-10 -3.32881865e-09]
[ 7.03236850e-10 7.03236850e-10 -3.32881865e-09]
[ 7.03236850e-10 -7.03236850e-10 -3.32881865e-09]
[-7.03236850e-10 7.03236850e-10 -3.32881865e-09]
[ 7.03236850e-10 -7.03236850e-10 3.32881865e-09]
[-7.03236850e-10 7.03236850e-10 3.32881865e-09]
[-7.03236850e-10 -7.03236850e-10 3.32881865e-09]
[ 7.03236850e-10 7.03236850e-10 3.32881865e-09]]
stress = [-4.38654863e-11 -4.38654863e-11 -6.34530138e-11 2.59311914e-27
3.03237617e-34 -1.55909787e-50]
energy per atom = -4.170610912105574
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0