element(s):
['C']
AFLOW prototype label:
A_oC16_65_mn
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677']
Parameter values for parameter set 1:
['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012']
model name:
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.25 0.25 0.15709997]
[0. 0.85013575 0.6807677 ]]
spacegroup = 65
cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]]
=========================================
Step Time Energy fmax
BFGS: 0 16:38:40 -109.843124 5.787481
BFGS: 1 16:38:40 -110.703574 1.877844
BFGS: 2 16:38:40 -110.885760 0.439701
BFGS: 3 16:38:40 -110.891157 0.454557
BFGS: 4 16:38:41 -110.899065 0.432521
BFGS: 5 16:38:41 -110.909557 0.354924
BFGS: 6 16:38:41 -110.920961 0.236406
BFGS: 7 16:38:41 -110.930400 0.165177
BFGS: 8 16:38:41 -110.935573 0.120797
BFGS: 9 16:38:41 -110.936732 0.121939
BFGS: 10 16:38:41 -110.937596 0.118205
BFGS: 11 16:38:41 -110.938535 0.111207
BFGS: 12 16:38:41 -110.940631 0.101014
BFGS: 13 16:38:41 -110.943295 0.105998
BFGS: 14 16:38:41 -110.945305 0.062064
BFGS: 15 16:38:41 -110.945947 0.062741
BFGS: 16 16:38:41 -110.946100 0.053983
BFGS: 17 16:38:41 -110.946246 0.045026
BFGS: 18 16:38:41 -110.946613 0.043495
BFGS: 19 16:38:41 -110.947243 0.049072
BFGS: 20 16:38:41 -110.948001 0.044533
BFGS: 21 16:38:41 -110.948420 0.020680
BFGS: 22 16:38:41 -110.948506 0.004039
BFGS: 23 16:38:41 -110.948511 0.000399
BFGS: 24 16:38:42 -110.948511 0.000032
BFGS: 25 16:38:42 -110.948511 0.000002
BFGS: 26 16:38:42 -110.948511 0.000000
BFGS: 27 16:38:42 -110.948511 0.000000
BFGS: 28 16:38:42 -110.948511 0.000000
BFGS: 29 16:38:42 -110.948511 0.000000
Minimization converged after 29 steps.
Maximum force component: 8.63938060502686e-09 eV/Angstrom
Maximum stress component: 1.236203202677975e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.25 0.25 0.16452557]
[0.75 0.75 0.16452557]
[0.75 0.25 0.83547443]
[0.25 0.75 0.83547443]
[0.75 0.75 0.83547443]
[0.25 0.25 0.83547443]
[0.25 0.75 0.16452557]
[0.75 0.25 0.16452557]
[1. 0.85028606 0.68456164]
[1. 0.14971394 0.68456164]
[1. 0.85028606 0.31543836]
[1. 0.14971394 0.31543836]
[0.5 0.35028606 0.68456164]
[0.5 0.64971394 0.68456164]
[0.5 0.35028606 0.31543836]
[0.5 0.64971394 0.31543836]]
cellpar = Cell([[4.885512959725958, -1.3562451444319791e-37, 0.0], [1.4804161937467407e-37, 5.505839633301326, 0.0], [0.0, 0.0, 4.3510872490811145]])
forces = [[ 1.92699509e-30 -6.78647131e-31 -8.63938061e-09]
[ 9.63497544e-31 4.07188278e-31 -8.63938061e-09]
[-4.21530175e-31 -1.17066630e-30 8.63938061e-09]
[ 9.63497544e-31 -5.42917705e-31 8.63938061e-09]
[ 9.63497544e-31 -4.07188278e-31 8.63938061e-09]
[ 9.63497544e-31 -4.07188278e-31 8.63938061e-09]
[-1.44524632e-30 -1.08583541e-30 -8.63938061e-09]
[ 1.68612070e-30 3.39323565e-31 -8.63938061e-09]
[-1.50546491e-32 3.40456518e-10 -2.87839593e-09]
[-9.15423218e-48 -3.40456518e-10 -2.87839593e-09]
[-1.88183114e-33 3.40456518e-10 2.87839593e-09]
[-9.15423218e-48 -3.40456518e-10 2.87839593e-09]
[ 9.15423218e-48 3.40456518e-10 -2.87839593e-09]
[-9.15423218e-48 -3.40456518e-10 -2.87839593e-09]
[ 9.15423218e-48 3.40456518e-10 2.87839593e-09]
[-9.15423218e-48 -3.40456518e-10 2.87839593e-09]]
stress = [-1.20053004e-10 -4.55085599e-11 1.23620320e-10 0.00000000e+00
0.00000000e+00 -4.58233391e-34]
energy per atom = -6.9342819531506015
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.25 0.25 0.10134088]
[0. 0.12560938 0.81864012]]
spacegroup = 65
cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]]
=========================================
Step Time Energy fmax
BFGS: 0 16:38:48 -85.391557 9.157602
BFGS: 1 16:38:48 -88.774329 6.338467
BFGS: 2 16:38:48 -91.230613 4.978972
BFGS: 3 16:38:48 -93.156909 3.769501
BFGS: 4 16:38:48 -94.543468 2.587953
BFGS: 5 16:38:48 -95.450359 1.605602
BFGS: 6 16:38:48 -95.915108 1.141458
BFGS: 7 16:38:48 -96.101092 1.544844
BFGS: 8 16:38:48 -96.465509 2.824990
BFGS: 9 16:38:48 -96.574984 3.491578
BFGS: 10 16:38:48 -96.695274 3.170631
BFGS: 11 16:38:48 -96.806060 3.116774
BFGS: 12 16:38:49 -97.243083 2.824478
BFGS: 13 16:38:49 -97.623413 2.368796
BFGS: 14 16:38:49 -97.994841 2.297711
BFGS: 15 16:38:49 -98.376692 2.633602
BFGS: 16 16:38:50 -98.768941 2.806343
BFGS: 17 16:38:50 -99.164787 2.805257
BFGS: 18 16:38:50 -99.549057 2.586924
BFGS: 19 16:38:50 -99.894682 2.114542
BFGS: 20 16:38:50 -100.159178 1.327351
BFGS: 21 16:38:50 -100.269377 0.410642
BFGS: 22 16:38:51 -100.272465 0.239602
BFGS: 23 16:38:51 -100.275369 0.320830
BFGS: 24 16:38:51 -100.278306 0.327008
BFGS: 25 16:38:51 -100.287682 0.310153
BFGS: 26 16:38:51 -100.296297 0.392022
BFGS: 27 16:38:52 -100.304746 0.366923
BFGS: 28 16:38:52 -100.312039 0.243063
BFGS: 29 16:38:52 -100.316007 0.178602
BFGS: 30 16:38:53 -100.316672 0.167703
BFGS: 31 16:38:53 -100.318535 0.137749
BFGS: 32 16:38:53 -100.320654 0.200196
BFGS: 33 16:38:53 -100.323645 0.194272
BFGS: 34 16:38:53 -100.325206 0.096629
BFGS: 35 16:38:54 -100.325548 0.017096
BFGS: 36 16:38:54 -100.325569 0.001185
BFGS: 37 16:38:54 -100.325569 0.000122
BFGS: 38 16:38:54 -100.325569 0.000007
BFGS: 39 16:38:54 -100.325569 0.000000
BFGS: 40 16:38:54 -100.325569 0.000000
BFGS: 41 16:38:55 -100.325569 0.000000
Minimization converged after 41 steps.
Maximum force component: 6.897269538589438e-09 eV/Angstrom
Maximum stress component: 5.563714706379649e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.50000000e-01 2.50000000e-01 1.06744886e-01]
[7.50000000e-01 7.50000000e-01 1.06744886e-01]
[7.50000000e-01 2.50000000e-01 8.93255114e-01]
[2.50000000e-01 7.50000000e-01 8.93255114e-01]
[7.50000000e-01 7.50000000e-01 8.93255114e-01]
[2.50000000e-01 2.50000000e-01 8.93255114e-01]
[2.50000000e-01 7.50000000e-01 1.06744886e-01]
[7.50000000e-01 2.50000000e-01 1.06744886e-01]
[9.03851199e-17 1.77626590e-01 7.92953313e-01]
[9.03851199e-17 8.22373410e-01 7.92953313e-01]
[9.03851199e-17 1.77626590e-01 2.07046687e-01]
[9.03851199e-17 8.22373410e-01 2.07046687e-01]
[5.00000000e-01 6.77626590e-01 7.92953313e-01]
[5.00000000e-01 3.22373410e-01 7.92953313e-01]
[5.00000000e-01 6.77626590e-01 2.07046687e-01]
[5.00000000e-01 3.22373410e-01 2.07046687e-01]]
cellpar = Cell([[4.831607182681376, 9.429114175450601e-36, 0.0], [5.7972394687233794e-36, 5.439041475682841, 0.0], [0.0, 0.0, 6.798540626879545]])
forces = [[ 9.52866504e-31 1.81011678e-30 6.33782738e-10]
[ 2.38216626e-30 1.07266180e-30 6.33782738e-10]
[ 2.50127457e-30 1.34082724e-31 -6.33782738e-10]
[ 5.71651947e-67 5.36330898e-31 -6.33782738e-10]
[-4.76433252e-31 -1.07266180e-30 -6.33782738e-10]
[-1.42929976e-30 6.36892941e-31 -6.33782738e-10]
[ 1.90573301e-30 -5.36330898e-31 6.33782738e-10]
[ 6.55095721e-31 -1.60899269e-30 6.33782738e-10]
[ 7.35150180e-45 6.89726954e-09 9.95637182e-10]
[-7.35150180e-45 -6.89726954e-09 9.95637182e-10]
[ 7.35150180e-45 6.89726954e-09 -9.95637182e-10]
[-7.35150180e-45 -6.89726954e-09 -9.95637182e-10]
[ 7.35150180e-45 6.89726954e-09 9.95637182e-10]
[-7.35150180e-45 -6.89726954e-09 9.95637182e-10]
[ 7.35150180e-45 6.89726954e-09 -9.95637182e-10]
[-7.35150180e-45 -6.89726954e-09 -9.95637182e-10]]
stress = [-1.18589452e-10 -5.56371471e-10 4.21595482e-11 0.00000000e+00
0.00000000e+00 1.17259079e-34]
energy per atom = -6.270348060559161
===============================================
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