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:
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
==== 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 01:57:06 -106.179219 4.608363
BFGS: 1 01:57:06 -106.715790 5.535785
BFGS: 2 01:57:06 -107.926308 4.217422
BFGS: 3 01:57:06 -108.421857 3.862538
BFGS: 4 01:57:06 -108.855849 3.589878
BFGS: 5 01:57:06 -109.262172 3.351876
BFGS: 6 01:57:06 -109.641798 3.158882
BFGS: 7 01:57:06 -109.995515 2.960767
BFGS: 8 01:57:06 -110.322440 2.760546
BFGS: 9 01:57:07 -110.620131 2.561758
BFGS: 10 01:57:07 -110.889165 2.365717
BFGS: 11 01:57:07 -111.130314 2.173368
BFGS: 12 01:57:07 -111.344490 1.985413
BFGS: 13 01:57:07 -111.532719 1.802402
BFGS: 14 01:57:07 -111.696126 1.624779
BFGS: 15 01:57:07 -111.835934 1.452921
BFGS: 16 01:57:07 -111.953463 1.287153
BFGS: 17 01:57:07 -112.050137 1.127765
BFGS: 18 01:57:07 -112.127498 0.975033
BFGS: 19 01:57:08 -112.187228 0.829249
BFGS: 20 01:57:08 -112.231188 0.690732
BFGS: 21 01:57:08 -112.261497 0.559883
BFGS: 22 01:57:08 -112.280688 0.437360
BFGS: 23 01:57:08 -112.292083 0.352080
BFGS: 24 01:57:08 -112.300368 0.429062
BFGS: 25 01:57:08 -112.310587 0.454191
BFGS: 26 01:57:08 -112.323911 0.424553
BFGS: 27 01:57:08 -112.339622 0.334356
BFGS: 28 01:57:09 -112.354477 0.156272
BFGS: 29 01:57:09 -112.358388 0.052925
BFGS: 30 01:57:09 -112.358882 0.030534
BFGS: 31 01:57:09 -112.358995 0.018734
BFGS: 32 01:57:09 -112.359007 0.017804
BFGS: 33 01:57:09 -112.359025 0.014897
BFGS: 34 01:57:09 -112.359041 0.013385
BFGS: 35 01:57:09 -112.359060 0.016860
BFGS: 36 01:57:09 -112.359073 0.012684
BFGS: 37 01:57:09 -112.359080 0.004803
BFGS: 38 01:57:10 -112.359081 0.000654
BFGS: 39 01:57:10 -112.359081 0.000259
BFGS: 40 01:57:10 -112.359081 0.000078
BFGS: 41 01:57:10 -112.359081 0.000010
BFGS: 42 01:57:10 -112.359081 0.000002
BFGS: 43 01:57:10 -112.359081 0.000000
BFGS: 44 01:57:10 -112.359081 0.000000
BFGS: 45 01:57:10 -112.359081 0.000000
Minimization converged after 45 steps.
Maximum force component: 5.508768126556707e-09 eV/Angstrom
Maximum stress component: 8.538439773898551e-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 0.16489124]
[0.75 0.75 0.16489124]
[0.75 0.25 0.83510876]
[0.25 0.75 0.83510876]
[0.75 0.75 0.83510876]
[0.25 0.25 0.83510876]
[0.25 0.75 0.16489124]
[0.75 0.25 0.16489124]
[1. 0.8557296 0.68142738]
[1. 0.1442704 0.68142738]
[1. 0.8557296 0.31857262]
[1. 0.1442704 0.31857262]
[0.5 0.3557296 0.68142738]
[0.5 0.6442704 0.68142738]
[0.5 0.3557296 0.31857262]
[0.5 0.6442704 0.31857262]]
cellpar = Cell([[4.617229518245876, 1.984405470802653e-35, 0.0], [1.1483377895818115e-35, 6.0408879571818055, 0.0], [0.0, 0.0, 4.39980910892991]])
forces = [[ 1.36588195e-30 -6.55245297e-30 -5.50876813e-09]
[-1.13823496e-30 -3.57406526e-30 -5.50876813e-09]
[ 4.55293982e-31 -1.78703263e-30 5.50876813e-09]
[ 1.13823496e-30 -1.78703263e-30 5.50876813e-09]
[-1.36588195e-30 6.55245297e-30 5.50876813e-09]
[ 1.13823496e-30 -2.38271017e-30 5.50876813e-09]
[-5.69117478e-31 5.95677543e-31 -5.50876813e-09]
[-6.82940973e-31 1.78703263e-30 -5.50876813e-09]
[-1.70735243e-31 2.51824642e-09 -2.58772006e-09]
[ 1.70735243e-31 -2.51824642e-09 -2.58772006e-09]
[-1.13823496e-31 2.51824642e-09 2.58772006e-09]
[ 1.13823496e-31 -2.51824642e-09 2.58772006e-09]
[ 1.13823496e-31 2.51824642e-09 -2.58772006e-09]
[-1.13823496e-31 -2.51824642e-09 -2.58772006e-09]
[-1.13823496e-31 2.51824642e-09 2.58772006e-09]
[ 5.69117478e-32 -2.51824642e-09 2.58772006e-09]]
stress = [-8.30016131e-10 -5.96851707e-11 -8.53843977e-10 0.00000000e+00
0.00000000e+00 8.83828926e-34]
energy per atom = -7.022442591973083
===============================================
==== 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 01:57:50 -97.385028 15.863506
BFGS: 1 01:57:50 -103.244987 9.717272
BFGS: 2 01:57:51 -106.394415 4.917765
BFGS: 3 01:57:51 -107.572104 4.398175
BFGS: 4 01:57:51 -108.198631 4.021396
BFGS: 5 01:57:51 -108.613365 3.715267
BFGS: 6 01:57:51 -108.931038 3.447645
BFGS: 7 01:57:51 -109.196376 3.202315
BFGS: 8 01:57:51 -109.429280 2.970462
BFGS: 9 01:57:51 -109.639517 2.746932
BFGS: 10 01:57:51 -109.832222 2.528507
BFGS: 11 01:57:51 -110.010205 2.313084
BFGS: 12 01:57:52 -110.175017 2.099223
BFGS: 13 01:57:52 -110.327479 1.885916
BFGS: 14 01:57:52 -110.467969 1.672460
BFGS: 15 01:57:52 -110.596581 1.458357
BFGS: 16 01:57:52 -110.713217 1.243296
BFGS: 17 01:57:52 -110.817649 1.027103
BFGS: 18 01:57:52 -110.909549 0.809668
BFGS: 19 01:57:52 -110.988514 0.708496
BFGS: 20 01:57:52 -111.054080 0.622352
BFGS: 21 01:57:52 -111.105751 0.513769
BFGS: 22 01:57:52 -111.143111 0.376575
BFGS: 23 01:57:52 -111.166351 0.440851
BFGS: 24 01:57:53 -111.176983 0.519941
BFGS: 25 01:57:53 -111.197077 0.655520
BFGS: 26 01:57:53 -111.217380 0.737589
BFGS: 27 01:57:53 -111.241144 0.802381
BFGS: 28 01:57:53 -111.264748 0.842306
BFGS: 29 01:57:53 -111.287713 0.863311
BFGS: 30 01:57:53 -111.309970 0.870914
BFGS: 31 01:57:53 -111.331598 0.869166
BFGS: 32 01:57:53 -111.352696 0.860797
BFGS: 33 01:57:53 -111.373330 0.847631
BFGS: 34 01:57:53 -111.393538 0.830922
BFGS: 35 01:57:53 -111.413333 0.811569
BFGS: 36 01:57:54 -111.432709 0.790247
BFGS: 37 01:57:54 -111.451655 0.767476
BFGS: 38 01:57:54 -111.470152 0.743673
BFGS: 39 01:57:54 -111.488181 0.719175
BFGS: 40 01:57:54 -111.505723 0.694261
BFGS: 41 01:57:54 -111.522765 0.669162
BFGS: 42 01:57:54 -111.539294 0.644069
BFGS: 43 01:57:54 -111.555303 0.619140
BFGS: 44 01:57:54 -111.570787 0.594509
BFGS: 45 01:57:54 -111.585748 0.570281
BFGS: 46 01:57:54 -111.600188 0.546546
BFGS: 47 01:57:54 -111.614114 0.523382
BFGS: 48 01:57:55 -111.627555 0.501659
BFGS: 49 01:57:55 -111.640550 0.484162
BFGS: 50 01:57:55 -111.653096 0.473482
BFGS: 51 01:57:55 -111.665289 0.463641
BFGS: 52 01:57:55 -111.676598 0.435520
BFGS: 53 01:57:55 -111.688398 0.409144
BFGS: 54 01:57:55 -111.699500 0.386258
BFGS: 55 01:57:55 -111.710035 0.365678
BFGS: 56 01:57:55 -111.720087 0.346800
BFGS: 57 01:57:55 -111.729708 0.329256
BFGS: 58 01:57:55 -111.738934 0.312814
BFGS: 59 01:57:55 -111.747820 0.300304
BFGS: 60 01:57:56 -111.758867 0.382119
BFGS: 61 01:57:56 -111.785980 0.695002
BFGS: 62 01:57:56 -111.856046 1.288719
BFGS: 63 01:57:56 -111.912118 0.837459
BFGS: 64 01:57:56 -111.932010 0.488864
BFGS: 65 01:57:56 -111.939990 0.721354
BFGS: 66 01:57:56 -111.951191 0.238201
BFGS: 67 01:57:56 -111.953238 0.199279
BFGS: 68 01:57:56 -111.957098 0.082332
BFGS: 69 01:57:56 -111.957419 0.081599
BFGS: 70 01:57:56 -111.957790 0.074092
BFGS: 71 01:57:57 -111.958183 0.077069
BFGS: 72 01:57:57 -111.958881 0.066800
BFGS: 73 01:57:57 -111.959312 0.041771
BFGS: 74 01:57:57 -111.959432 0.010888
BFGS: 75 01:57:57 -111.959442 0.000850
BFGS: 76 01:57:57 -111.959442 0.000072
BFGS: 77 01:57:57 -111.959442 0.000005
BFGS: 78 01:57:57 -111.959442 0.000000
BFGS: 79 01:57:57 -111.959442 0.000000
Minimization converged after 79 steps.
Maximum force component: 1.4525889150372732e-09 eV/Angstrom
Maximum stress component: 6.240101582762461e-11 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 9.44281386e-02]
[7.50000000e-01 7.50000000e-01 9.44281386e-02]
[7.50000000e-01 2.50000000e-01 9.05571861e-01]
[2.50000000e-01 7.50000000e-01 9.05571861e-01]
[7.50000000e-01 7.50000000e-01 9.05571861e-01]
[2.50000000e-01 2.50000000e-01 9.05571861e-01]
[2.50000000e-01 7.50000000e-01 9.44281386e-02]
[7.50000000e-01 2.50000000e-01 9.44281386e-02]
[9.03851199e-17 1.30684640e-01 8.21535264e-01]
[9.03851199e-17 8.69315360e-01 8.21535264e-01]
[9.03851199e-17 1.30684640e-01 1.78464736e-01]
[9.03851199e-17 8.69315360e-01 1.78464736e-01]
[5.00000000e-01 6.30684640e-01 8.21535264e-01]
[5.00000000e-01 3.69315360e-01 8.21535264e-01]
[5.00000000e-01 6.30684640e-01 1.78464736e-01]
[5.00000000e-01 3.69315360e-01 1.78464736e-01]]
cellpar = Cell([[4.593206886573787, 5.011084417378834e-36, 0.0], [-2.216983135933905e-35, 5.744814860423203, 0.0], [0.0, 0.0, 7.793382160327875]])
forces = [[-1.81170067e-30 -8.49723722e-30 -1.45258892e-09]
[ 5.43510201e-30 5.92957288e-66 -1.45258892e-09]
[ 9.05850336e-31 9.88262147e-67 1.45258892e-09]
[ 1.81170067e-30 -3.96537737e-30 1.45258892e-09]
[-1.31166849e-65 3.39889489e-30 1.45258892e-09]
[ 3.62340134e-30 3.39889489e-30 1.45258892e-09]
[ 3.62340134e-30 -5.09834233e-30 -1.45258892e-09]
[ 9.05850336e-31 1.13296496e-30 -1.45258892e-09]
[ 8.49976783e-46 -2.20252431e-10 -3.07957016e-11]
[-8.49976783e-46 2.20252431e-10 -3.07957016e-11]
[ 8.49976783e-46 -2.20252431e-10 3.07957016e-11]
[-8.49976783e-46 2.20252431e-10 3.07957016e-11]
[ 8.49976783e-46 -2.20252431e-10 -3.07957016e-11]
[-8.49976783e-46 2.20252431e-10 -3.07957016e-11]
[ 8.49976783e-46 -2.20252431e-10 3.07957016e-11]
[-8.49976783e-46 2.20252431e-10 3.07957016e-11]]
stress = [-6.24010158e-11 4.55419239e-11 3.99193306e-11 0.00000000e+00
0.00000000e+00 1.86847980e-33]
energy per atom = -6.997465118311773
===============================================
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