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:
DUNN_WenTadmor_2019v2_C__MO_956135237832_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 19:30:04 -123.950664 2.525578
BFGS: 1 19:30:06 -124.583657 1.324620
BFGS: 2 19:30:09 -124.898749 1.131620
BFGS: 3 19:30:12 -125.291377 1.129896
BFGS: 4 19:30:15 -125.684657 1.364981
BFGS: 5 19:30:17 -126.096239 1.625303
BFGS: 6 19:30:19 -126.655329 1.736469
BFGS: 7 19:30:22 -127.185303 1.984306
BFGS: 8 19:30:24 -127.648831 2.141795
BFGS: 9 19:30:26 -128.049489 2.030603
BFGS: 10 19:30:28 -128.374784 1.984642
BFGS: 11 19:30:30 -128.593150 2.268275
BFGS: 12 19:30:33 -128.694603 2.444725
BFGS: 13 19:30:35 -128.734229 2.356771
BFGS: 14 19:30:37 -128.939203 1.695865
BFGS: 15 19:30:39 -129.081911 1.055835
BFGS: 16 19:30:41 -129.188859 0.923035
BFGS: 17 19:30:44 -129.270877 0.889611
BFGS: 18 19:30:46 -129.336566 0.855218
BFGS: 19 19:30:48 -129.393104 0.820891
BFGS: 20 19:30:50 -129.444870 0.853275
BFGS: 21 19:30:53 -129.493791 0.960984
BFGS: 22 19:30:55 -129.540401 1.013224
BFGS: 23 19:30:57 -129.584617 1.024162
BFGS: 24 19:30:59 -129.626150 1.004856
BFGS: 25 19:31:02 -129.664698 0.963597
BFGS: 26 19:31:04 -129.700043 0.906252
BFGS: 27 19:31:06 -129.732095 0.836760
BFGS: 28 19:31:08 -129.760914 0.757855
BFGS: 29 19:31:10 -129.786709 0.671830
BFGS: 30 19:31:12 -129.809817 0.581083
BFGS: 31 19:31:14 -129.830663 0.525927
BFGS: 32 19:31:16 -129.849707 0.579383
BFGS: 33 19:31:18 -129.867398 0.623441
BFGS: 34 19:31:20 -129.884139 0.658310
BFGS: 35 19:31:22 -129.900265 0.684463
BFGS: 36 19:31:23 -129.916032 0.702456
BFGS: 37 19:31:25 -129.931622 0.712810
BFGS: 38 19:31:28 -129.947152 0.715967
BFGS: 39 19:31:30 -129.962680 0.712268
BFGS: 40 19:31:32 -129.978216 0.701961
BFGS: 41 19:31:34 -129.993728 0.685220
BFGS: 42 19:31:37 -130.009152 0.662163
BFGS: 43 19:31:39 -130.024390 0.632880
BFGS: 44 19:31:41 -130.039322 0.597456
BFGS: 45 19:31:44 -130.053808 0.555987
BFGS: 46 19:31:46 -130.067693 0.508589
BFGS: 47 19:31:48 -130.080822 0.455384
BFGS: 48 19:31:50 -130.093037 0.396465
BFGS: 49 19:31:53 -130.104197 0.331821
BFGS: 50 19:31:55 -130.114183 0.321966
BFGS: 51 19:31:57 -130.122919 0.366596
BFGS: 52 19:31:59 -130.130435 0.403046
BFGS: 53 19:32:02 -130.137053 0.424149
BFGS: 54 19:32:04 -130.143100 0.409869
BFGS: 55 19:32:06 -130.150519 0.343490
BFGS: 56 19:32:08 -130.159811 0.206799
BFGS: 57 19:32:10 -130.165809 0.168669
BFGS: 58 19:32:13 -130.168318 0.106176
BFGS: 59 19:32:15 -130.170090 0.039302
BFGS: 60 19:32:17 -130.171348 0.022808
BFGS: 61 19:32:20 -130.171991 0.025473
BFGS: 62 19:32:22 -130.172130 0.016033
BFGS: 63 19:32:24 -130.172142 0.007221
BFGS: 64 19:32:26 -130.172144 0.002444
BFGS: 65 19:32:29 -130.172145 0.000810
BFGS: 66 19:32:31 -130.172145 0.000273
BFGS: 67 19:32:33 -130.172145 0.000071
BFGS: 68 19:32:36 -130.172145 0.000021
BFGS: 69 19:32:39 -130.172145 0.000006
BFGS: 70 19:32:41 -130.172145 0.000001
BFGS: 71 19:32:43 -130.172145 0.000000
BFGS: 72 19:32:45 -130.172145 0.000000
Minimization converged after 72 steps.
Maximum force component: 2.1819188314149894e-09 eV/Angstrom
Maximum stress component: 2.426877357432902e-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 0.16666667]
[0.75 0.75 0.16666667]
[0.75 0.25 0.83333333]
[0.25 0.75 0.83333333]
[0.75 0.75 0.83333333]
[0.25 0.25 0.83333333]
[0.25 0.75 0.16666667]
[0.75 0.25 0.16666667]
[1. 0.75 0.66666667]
[1. 0.25 0.66666667]
[1. 0.75 0.33333333]
[1. 0.25 0.33333333]
[0.5 0.25 0.66666667]
[0.5 0.75 0.66666667]
[0.5 0.25 0.33333333]
[0.5 0.75 0.33333333]]
cellpar = Cell([[4.922351992165968, 2.020533257146654e-36, 0.0], [-7.03218915886341e-36, 6.3292241803043865, 0.0], [0.0, 0.0, 4.262881871635857]])
forces = [[-4.85381381e-30 5.46095978e-31 -2.18191883e-09]
[ 5.58188588e-30 -3.12054845e-31 -2.18191883e-09]
[-2.18421621e-30 -9.36164534e-31 2.18191883e-09]
[ 2.91228829e-30 6.24109690e-31 2.18191883e-09]
[ 4.85381381e-30 -9.36164534e-31 2.18191883e-09]
[-9.70762762e-31 1.09219196e-30 2.18191883e-09]
[ 2.91228829e-30 -6.24109690e-31 -2.18191883e-09]
[-2.91228829e-30 -1.17020567e-30 -2.18191883e-09]
[ 2.12979947e-47 -1.91689643e-11 -8.75904485e-10]
[-2.12979947e-47 1.91689643e-11 -8.75904485e-10]
[ 2.12979947e-47 -1.91689643e-11 8.75904485e-10]
[-2.12979947e-47 1.91689643e-11 8.75904485e-10]
[ 1.21345345e-31 -1.91689643e-11 -8.75904485e-10]
[-1.21345345e-31 1.91689643e-11 -8.75904485e-10]
[ 2.12979947e-47 -1.91689643e-11 8.75904485e-10]
[-2.12979947e-47 1.91689643e-11 8.75904485e-10]]
stress = [-2.42687736e-10 6.15192786e-12 -1.48998487e-10 0.00000000e+00
0.00000000e+00 -2.80942962e-46]
energy per atom = -0.773200594626867
===============================================
==== 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 19:33:27 -118.405147 1.434096
BFGS: 1 19:33:29 -118.737911 1.025027
BFGS: 2 19:33:30 -119.122373 0.751206
BFGS: 3 19:33:31 -119.204323 0.710613
BFGS: 4 19:33:32 -119.458350 0.719310
BFGS: 5 19:33:34 -119.577381 0.724129
BFGS: 6 19:33:35 -119.689661 0.679796
BFGS: 7 19:33:37 -119.864897 0.617434
BFGS: 8 19:33:38 -120.136979 0.737176
BFGS: 9 19:33:40 -120.501745 0.965175
BFGS: 10 19:33:41 -120.958448 1.122960
BFGS: 11 19:33:42 -121.484926 1.343963
BFGS: 12 19:33:44 -122.153378 1.499246
BFGS: 13 19:33:45 -122.748177 1.012238
BFGS: 14 19:33:47 -123.120592 0.827967
BFGS: 15 19:33:48 -123.320943 0.706297
BFGS: 16 19:33:50 -123.448025 0.821410
BFGS: 17 19:33:51 -123.564054 0.957130
BFGS: 18 19:33:52 -123.685634 1.028385
BFGS: 19 19:33:54 -123.814526 1.055365
BFGS: 20 19:33:55 -123.945097 1.014779
BFGS: 21 19:33:56 -124.070704 0.900746
BFGS: 22 19:33:58 -124.193984 0.757378
BFGS: 23 19:33:59 -124.308047 0.609761
BFGS: 24 19:34:01 -124.407763 0.522542
BFGS: 25 19:34:02 -124.490407 0.550567
BFGS: 26 19:34:03 -124.555037 0.561152
BFGS: 27 19:34:04 -124.595298 0.560771
BFGS: 28 19:34:06 -124.618529 0.582178
BFGS: 29 19:34:07 -124.637776 0.554810
BFGS: 30 19:34:08 -124.661613 0.484261
BFGS: 31 19:34:10 -124.689844 0.377961
BFGS: 32 19:34:11 -124.719611 0.236296
BFGS: 33 19:34:12 -124.740399 0.111712
BFGS: 34 19:34:14 -124.748119 0.067182
BFGS: 35 19:34:15 -124.748504 0.066797
BFGS: 36 19:34:16 -124.748757 0.066387
BFGS: 37 19:34:17 -124.748940 0.065938
BFGS: 38 19:34:19 -124.749728 0.064004
BFGS: 39 19:34:20 -124.751015 0.060677
BFGS: 40 19:34:21 -124.753068 0.066928
BFGS: 41 19:34:22 -124.755151 0.079105
BFGS: 42 19:34:24 -124.757291 0.080548
BFGS: 43 19:34:25 -124.759326 0.073103
BFGS: 44 19:34:26 -124.761028 0.057617
BFGS: 45 19:34:27 -124.761971 0.071144
BFGS: 46 19:34:29 -124.762401 0.069485
BFGS: 47 19:34:30 -124.762745 0.059730
BFGS: 48 19:34:31 -124.762983 0.051214
BFGS: 49 19:34:32 -124.763547 0.042504
BFGS: 50 19:34:33 -124.764711 0.051610
BFGS: 51 19:34:35 -124.766279 0.056084
BFGS: 52 19:34:36 -124.767787 0.055500
BFGS: 53 19:34:37 -124.769258 0.051982
BFGS: 54 19:34:38 -124.770655 0.046631
BFGS: 55 19:34:39 -124.771933 0.040166
BFGS: 56 19:34:40 -124.773056 0.033114
BFGS: 57 19:34:42 -124.773999 0.025874
BFGS: 58 19:34:43 -124.774750 0.018765
BFGS: 59 19:34:44 -124.775305 0.012055
BFGS: 60 19:34:45 -124.775671 0.006004
BFGS: 61 19:34:46 -124.775859 0.001230
BFGS: 62 19:34:48 -124.775893 0.000636
BFGS: 63 19:34:49 -124.775895 0.000279
BFGS: 64 19:34:50 -124.775895 0.000065
BFGS: 65 19:34:51 -124.775895 0.000131
BFGS: 66 19:34:52 -124.775895 0.000086
BFGS: 67 19:34:54 -124.775895 0.000026
BFGS: 68 19:34:55 -124.775895 0.000006
BFGS: 69 19:34:56 -124.775895 0.000002
BFGS: 70 19:34:57 -124.775895 0.000001
BFGS: 71 19:34:59 -124.775895 0.000000
BFGS: 72 19:35:00 -124.775895 0.000000
Minimization converged after 72 steps.
Maximum force component: 2.0224301712968233e-09 eV/Angstrom
Maximum stress component: 1.9550745932386555e-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 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[9.03851199e-17 1.21288686e-01 7.49999999e-01]
[9.03851199e-17 8.78711314e-01 7.49999999e-01]
[9.03851199e-17 1.21288686e-01 2.50000001e-01]
[9.03851199e-17 8.78711314e-01 2.50000001e-01]
[5.00000000e-01 6.21288686e-01 7.49999999e-01]
[5.00000000e-01 3.78711314e-01 7.49999999e-01]
[5.00000000e-01 6.21288686e-01 2.50000001e-01]
[5.00000000e-01 3.78711314e-01 2.50000001e-01]]
cellpar = Cell([[4.585184519492767, -2.8379802895893747e-36, 0.0], [3.843770395447014e-37, 5.792369431452372, 0.0], [0.0, 0.0, 7.487336862408068]])
forces = [[ 6.51449260e-69 9.81701401e-32 7.37281700e-10]
[-7.91234677e-31 4.89731309e-67 7.37281700e-10]
[-1.89512512e-68 -2.85585862e-31 -7.37281700e-10]
[-9.04268203e-31 5.59692925e-67 -7.37281700e-10]
[ 4.52134101e-31 7.13964655e-32 -7.37281700e-10]
[ 9.47562561e-69 1.42792931e-31 -7.37281700e-10]
[-2.71280461e-30 1.67907878e-66 7.37281700e-10]
[-1.83679479e-31 1.13687625e-67 7.37281700e-10]
[-4.52134101e-31 -2.38476836e-11 2.02243017e-09]
[ 2.26067051e-31 2.38476836e-11 2.02243017e-09]
[-1.58251336e-48 -2.38476836e-11 -2.02243017e-09]
[ 1.13033525e-31 2.38476836e-11 -2.02243017e-09]
[-4.23875720e-31 -2.38476836e-11 2.02243017e-09]
[ 2.40196241e-31 2.38476836e-11 2.02243017e-09]
[ 5.65167627e-32 -2.38476836e-11 -2.02243017e-09]
[ 1.55421097e-31 2.38476836e-11 -2.02243017e-09]]
stress = [-9.04136023e-11 1.95507459e-10 1.54346774e-10 0.00000000e+00
0.00000000e+00 2.67042101e-47]
energy per atom = -0.4359349770813399
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_oC8_65_eg. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.