element(s):
['C', 'N']
AFLOW prototype label:
AB2_tP6_113_a_e
Parameter names:
['a', 'c/a', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.313', '1.4331422', '0.34558', '0.8392']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'N']
representative atom coordinates = [[0. 0. 0. ]
[0.34558 0.84558 0.8392 ]]
spacegroup = 113
cell = [[3.313, 0, 0], [0, 3.313, 0], [0, 0, 4.748]]
=========================================
Step Time Energy fmax
BFGS: 0 16:22:46 -108.549803 12.496992
BFGS: 1 16:22:46 -109.528607 22.338532
BFGS: 2 16:22:46 -110.073689 8.056736
BFGS: 3 16:22:46 -110.929629 4.936135
BFGS: 4 16:22:46 -111.497844 6.397890
BFGS: 5 16:22:46 -111.957686 5.135147
BFGS: 6 16:22:47 -112.568882 5.937710
BFGS: 7 16:22:47 -113.388826 5.123438
BFGS: 8 16:22:47 -114.232350 5.306737
BFGS: 9 16:22:47 -115.156250 6.226992
BFGS: 10 16:22:47 -116.139327 7.003819
BFGS: 11 16:22:47 -117.201140 7.839893
BFGS: 12 16:22:47 -118.337535 8.656974
BFGS: 13 16:22:47 -119.560196 9.552503
BFGS: 14 16:22:47 -120.873413 10.426439
BFGS: 15 16:22:47 -122.280488 11.342237
BFGS: 16 16:22:47 -123.787097 12.325245
BFGS: 17 16:22:47 -125.399535 13.316759
BFGS: 18 16:22:47 -127.125400 14.422275
BFGS: 19 16:22:47 -128.976531 15.534848
BFGS: 20 16:22:47 -130.954065 16.716967
BFGS: 21 16:22:47 -133.071777 18.011752
BFGS: 22 16:22:47 -135.335065 19.349126
BFGS: 23 16:22:47 -137.752445 20.739635
BFGS: 24 16:22:47 -140.331413 22.204661
BFGS: 25 16:22:47 -143.081242 23.732721
BFGS: 26 16:22:47 -146.019789 25.451763
BFGS: 27 16:22:47 -149.140071 27.118972
BFGS: 28 16:22:47 -152.477000 28.982654
BFGS: 29 16:22:47 -156.011447 30.864182
BFGS: 30 16:22:47 -159.803203 32.995012
BFGS: 31 16:22:47 -163.803619 34.962007
BFGS: 32 16:22:47 -168.089334 37.265445
BFGS: 33 16:22:48 -172.582573 39.348544
BFGS: 34 16:22:48 -177.420592 41.881090
BFGS: 35 16:22:48 -182.447400 43.942698
BFGS: 36 16:22:48 -187.879630 46.575888
BFGS: 37 16:22:48 -193.399740 48.332281
BFGS: 38 16:22:48 -199.512911 51.260005
BFGS: 39 16:22:48 -205.607098 57.032204
BFGS: 40 16:22:48 -212.095644 58.372265
BFGS: 41 16:22:48 -218.825618 59.386730
BFGS: 42 16:22:48 -225.757062 59.862301
BFGS: 43 16:22:48 -232.883417 59.506698
BFGS: 44 16:22:48 -239.366403 57.383781
BFGS: 45 16:22:48 -245.921726 54.028670
BFGS: 46 16:22:48 -252.374121 48.443816
BFGS: 47 16:22:48 -258.468347 39.741696
BFGS: 48 16:22:48 -263.104033 29.547331
BFGS: 49 16:22:49 -265.929956 26.425541
BFGS: 50 16:22:49 -268.618751 26.765410
BFGS: 51 16:22:49 -270.416926 29.034039
BFGS: 52 16:22:49 -272.406728 30.985535
BFGS: 53 16:22:49 -274.629052 33.676578
BFGS: 54 16:22:49 -277.101963 36.688693
BFGS: 55 16:22:49 -279.857979 39.985862
BFGS: 56 16:22:49 -282.927507 43.708332
BFGS: 57 16:22:49 -286.356514 47.581774
BFGS: 58 16:22:49 -290.191121 51.781453
BFGS: 59 16:22:49 -294.474712 56.209215
BFGS: 60 16:22:49 -299.245631 60.806662
BFGS: 61 16:22:49 -304.533930 65.465449
BFGS: 62 16:22:49 -310.335043 70.115459
BFGS: 63 16:22:50 -316.565155 73.969559
BFGS: 64 16:22:50 -323.082521 76.880530
BFGS: 65 16:22:50 -329.578625 78.355986
BFGS: 66 16:22:50 -337.506317 79.376584
BFGS: 67 16:22:50 -341.666125 75.697418
BFGS: 68 16:22:50 -345.696906 71.126236
BFGS: 69 16:22:50 -349.322576 65.466406
BFGS: 70 16:22:51 -352.702526 58.903287
BFGS: 71 16:22:51 -355.574862 50.977695
BFGS: 72 16:22:51 -358.186527 41.876893
BFGS: 73 16:22:51 -359.966799 31.303955
BFGS: 74 16:22:51 -361.527902 19.808929
BFGS: 75 16:22:52 -362.203321 6.524924
BFGS: 76 16:22:52 -362.307862 1.784374
BFGS: 77 16:22:52 -362.313625 0.277695
BFGS: 78 16:22:52 -362.313761 0.037979
BFGS: 79 16:22:52 -362.313765 0.006313
BFGS: 80 16:22:52 -362.313765 0.001977
BFGS: 81 16:22:52 -362.313765 0.000140
BFGS: 82 16:22:52 -362.313765 0.000005
BFGS: 83 16:22:53 -362.313765 0.000000
BFGS: 84 16:22:53 -362.313765 0.000000
Minimization converged after 84 steps.
Maximum force component: 3.134131715340901e-09 eV/Angstrom
Maximum stress component: 2.555268407304783e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'N', 'N', 'N', 'N']
basis = [[1.10368492e-32 3.12203785e-33 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 6.43102133e-01]
[7.50000000e-01 2.50000000e-01 6.43102133e-01]
[7.50000000e-01 7.50000000e-01 3.56897867e-01]
[2.50000000e-01 2.50000000e-01 3.56897867e-01]]
cellpar = Cell([[1.974675403853741, 1.9167538822412156e-34, -8.356321287221643e-36], [-1.5179975234281895e-35, 1.9746754038537426, 2.185665503696788e-17], [-7.722546127389606e-34, 6.283504116802993e-17, 3.447049993924536]])
forces = [[ 2.49239076e-29 1.24619538e-29 1.37934885e-46]
[ 4.98478153e-29 -1.24619538e-29 -1.37934885e-46]
[ 1.05444909e-09 1.05444909e-09 3.13413172e-09]
[-1.05444909e-09 -1.05444909e-09 3.13413172e-09]
[ 1.05444909e-09 -1.05444909e-09 -3.13413172e-09]
[-1.05444909e-09 1.05444909e-09 -3.13413172e-09]]
stress = [-2.55526841e-10 -2.55526841e-10 -2.37483140e-10 3.37801106e-26
1.04878228e-43 2.59657332e-60]
energy per atom = -60.38562758049351
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_tP6_113_a_e, while relaxed is AB2_tP3_115_a_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.