element(s):
['C', 'Fe']
AFLOW prototype label:
A3B7_hP20_186_c_b2c
Parameter names:
['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0.18622834 0.81377166 0.68382584]
[0.33333333 0.66666667 0.88950387]
[0.54203935 0.45796065 0.8963373 ]
[0.12643743 0.87356257 0.10491075]]
spacegroup = 186
cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]]
=========================================
Step Time Energy fmax
BFGS: 0 12:34:02 -99.566277 1.723482
BFGS: 1 12:34:02 -99.834901 1.766240
BFGS: 2 12:34:02 -100.220577 1.853547
BFGS: 3 12:34:02 -100.507171 1.885957
BFGS: 4 12:34:02 -100.747873 1.882796
BFGS: 5 12:34:02 -100.963222 1.855565
BFGS: 6 12:34:03 -101.161760 1.810998
BFGS: 7 12:34:03 -101.347336 1.753376
BFGS: 8 12:34:03 -101.521820 1.685575
BFGS: 9 12:34:03 -101.686218 1.609621
BFGS: 10 12:34:03 -101.841160 1.527043
BFGS: 11 12:34:03 -101.987143 1.439080
BFGS: 12 12:34:04 -102.124657 1.346797
BFGS: 13 12:34:04 -102.254226 1.251163
BFGS: 14 12:34:04 -102.376423 1.153076
BFGS: 15 12:34:04 -102.491833 1.053369
BFGS: 16 12:34:04 -102.601004 0.952792
BFGS: 17 12:34:04 -102.704383 0.851984
BFGS: 18 12:34:04 -102.802262 0.760935
BFGS: 19 12:34:05 -102.894718 0.738611
BFGS: 20 12:34:05 -102.981586 0.706420
BFGS: 21 12:34:05 -103.062438 0.664269
BFGS: 22 12:34:05 -103.136576 0.611774
BFGS: 23 12:34:05 -103.203046 0.548141
BFGS: 24 12:34:05 -103.260633 0.471889
BFGS: 25 12:34:05 -103.307841 0.380123
BFGS: 26 12:34:06 -103.342744 0.266003
BFGS: 27 12:34:06 -103.361423 0.248225
BFGS: 28 12:34:06 -103.369981 0.238163
BFGS: 29 12:34:06 -103.386359 0.189494
BFGS: 30 12:34:06 -103.390325 0.173890
BFGS: 31 12:34:06 -103.393736 0.169665
BFGS: 32 12:34:07 -103.397831 0.175330
BFGS: 33 12:34:07 -103.402481 0.187594
BFGS: 34 12:34:07 -103.406326 0.192719
BFGS: 35 12:34:07 -103.409789 0.180060
BFGS: 36 12:34:07 -103.413012 0.143867
BFGS: 37 12:34:07 -103.415976 0.090845
BFGS: 38 12:34:07 -103.418566 0.088502
BFGS: 39 12:34:08 -103.420480 0.071685
BFGS: 40 12:34:08 -103.421970 0.038316
BFGS: 41 12:34:08 -103.422884 0.019215
BFGS: 42 12:34:08 -103.423107 0.008027
BFGS: 43 12:34:08 -103.423132 0.003933
BFGS: 44 12:34:08 -103.423135 0.002314
BFGS: 45 12:34:08 -103.423137 0.001452
BFGS: 46 12:34:09 -103.423137 0.000636
BFGS: 47 12:34:09 -103.423137 0.000423
BFGS: 48 12:34:09 -103.423137 0.000311
BFGS: 49 12:34:09 -103.423137 0.000195
BFGS: 50 12:34:09 -103.423137 0.000071
BFGS: 51 12:34:09 -103.423137 0.000026
BFGS: 52 12:34:10 -103.423137 0.000010
BFGS: 53 12:34:10 -103.423137 0.000006
BFGS: 54 12:34:10 -103.423137 0.000004
BFGS: 55 12:34:10 -103.423137 0.000002
BFGS: 56 12:34:10 -103.423137 0.000000
BFGS: 57 12:34:11 -103.423137 0.000000
BFGS: 58 12:34:11 -103.423137 0.000000
BFGS: 59 12:34:11 -103.423137 0.000000
Minimization converged after 59 steps.
Maximum force component: 4.757844053690078e-09 eV/Angstrom
Maximum stress component: 2.5657448486062037e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.17929199 0.82070801 0.67157577]
[0.17929199 0.35858398 0.67157577]
[0.64141602 0.82070801 0.67157577]
[0.82070801 0.17929199 0.17157577]
[0.82070801 0.64141602 0.17157577]
[0.35858398 0.17929199 0.17157577]
[0.33333333 0.66666667 0.88709867]
[0.66666667 0.33333333 0.38709867]
[0.54346028 0.45653972 0.91084968]
[0.54346028 0.08692057 0.91084968]
[0.91307943 0.45653972 0.91084968]
[0.45653972 0.54346028 0.41084968]
[0.45653972 0.91307943 0.41084968]
[0.08692057 0.54346028 0.41084968]
[0.12295437 0.87704563 0.10345018]
[0.12295437 0.24590875 0.10345018]
[0.75409125 0.87704563 0.10345018]
[0.87704563 0.12295437 0.60345018]
[0.87704563 0.75409125 0.60345018]
[0.24590875 0.12295437 0.60345018]]
cellpar = Cell([[6.878526435458775, 4.750097737358757e-18, 9.973298449090255e-38], [-3.4392632177293874, 5.956978633710122, 1.6050637199549383e-37], [-1.3718962814800683e-36, 1.434597491709974e-37, 4.369887155336311]])
forces = [[ 1.68397210e-10 -9.72241743e-11 -3.59829080e-09]
[-2.76358500e-26 1.94448349e-10 -3.59829080e-09]
[-1.68397210e-10 -9.72241743e-11 -3.59829080e-09]
[-1.68397210e-10 9.72241743e-11 -3.59829080e-09]
[-2.04392618e-26 -1.94448349e-10 -3.59829080e-09]
[ 1.68397210e-10 9.72241743e-11 -3.59829080e-09]
[ 4.52183383e-31 -1.09240783e-46 -3.33706462e-09]
[-2.82614614e-31 4.89502871e-31 -3.33706462e-09]
[-4.48198577e-10 2.58767569e-10 4.75784405e-09]
[ 2.45493060e-26 -5.17535138e-10 4.75784405e-09]
[ 4.48198577e-10 2.58767569e-10 4.75784405e-09]
[ 4.48198577e-10 -2.58767569e-10 4.75784405e-09]
[-2.45493060e-26 5.17535138e-10 4.75784405e-09]
[-4.48198577e-10 -2.58767569e-10 4.75784405e-09]
[-3.96756153e-09 2.29067272e-09 -4.71984529e-11]
[ 2.23781224e-26 -4.58134543e-09 -4.71984529e-11]
[ 3.96756153e-09 2.29067272e-09 -4.71984529e-11]
[ 3.96756153e-09 -2.29067272e-09 -4.71984529e-11]
[-2.23781224e-26 4.58134543e-09 -4.71984529e-11]
[-3.96756153e-09 -2.29067272e-09 -4.71984529e-11]]
stress = [-8.18766971e-12 -8.18766971e-12 2.56574485e-10 -3.15669728e-34
-5.46756007e-34 -2.00813823e-27]
energy per atom = -5.171156870619997
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0