element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP12_186_a2b_a2b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01]
[3.3333333e-01 6.6666667e-01 7.9179857e-01]
[3.3333333e-01 6.6666667e-01 4.5829706e-01]
[0.0000000e+00 0.0000000e+00 6.1691626e-05]
[3.3333333e-01 6.6666667e-01 6.6680468e-01]
[3.3333333e-01 6.6666667e-01 3.3328977e-01]]
spacegroup = 186
cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]]
=========================================
Step Time Energy fmax
BFGS: 0 11:36:40 -161.587756 12.156556
BFGS: 1 11:36:40 -163.299848 11.564407
BFGS: 2 11:36:40 -164.960779 11.273540
BFGS: 3 11:36:40 -166.501250 10.435330
BFGS: 4 11:36:40 -167.999821 10.056773
BFGS: 5 11:36:40 -169.352806 9.137228
BFGS: 6 11:36:40 -170.624098 8.477131
BFGS: 7 11:36:40 -171.745256 7.515234
BFGS: 8 11:36:40 -172.736772 6.516161
BFGS: 9 11:36:40 -173.587545 5.630846
BFGS: 10 11:36:40 -174.267444 4.271386
BFGS: 11 11:36:40 -174.782668 3.317173
BFGS: 12 11:36:40 -175.088936 1.664755
BFGS: 13 11:36:40 -175.156620 2.659000
BFGS: 14 11:36:40 -175.165304 2.509131
BFGS: 15 11:36:40 -175.221824 1.178939
BFGS: 16 11:36:40 -175.228090 0.611395
BFGS: 17 11:36:40 -175.232266 0.332518
BFGS: 18 11:36:40 -175.236628 0.303753
BFGS: 19 11:36:40 -175.259691 1.549034
BFGS: 20 11:36:40 -175.282268 2.719564
BFGS: 21 11:36:41 -175.304529 3.969672
BFGS: 22 11:36:41 -175.325884 5.248248
BFGS: 23 11:36:41 -175.345854 6.568107
BFGS: 24 11:36:41 -175.364290 7.922568
BFGS: 25 11:36:41 -175.381280 9.312353
BFGS: 26 11:36:41 -175.396145 10.725708
BFGS: 27 11:36:41 -175.409206 12.169052
BFGS: 28 11:36:41 -175.421084 13.600875
BFGS: 29 11:36:41 -175.432583 15.155103
BFGS: 30 11:36:41 -175.445163 16.655617
BFGS: 31 11:36:41 -175.458925 18.249021
BFGS: 32 11:36:41 -175.473441 19.902315
BFGS: 33 11:36:41 -175.498265 21.482640
BFGS: 34 11:36:41 -175.546389 23.036134
BFGS: 35 11:36:41 -175.637484 24.444504
BFGS: 36 11:36:41 -175.810408 25.476106
BFGS: 37 11:36:41 -176.119399 25.949489
BFGS: 38 11:36:41 -176.651575 25.493509
BFGS: 39 11:36:41 -177.467981 24.084296
BFGS: 40 11:36:41 -178.421062 22.259630
BFGS: 41 11:36:41 -179.395278 20.579683
BFGS: 42 11:36:41 -180.383555 18.974054
BFGS: 43 11:36:41 -181.417135 17.483862
BFGS: 44 11:36:41 -182.490254 16.103638
BFGS: 45 11:36:41 -183.628220 14.866614
BFGS: 46 11:36:41 -184.853581 13.804296
BFGS: 47 11:36:41 -186.194154 12.963302
BFGS: 48 11:36:41 -187.704624 12.397922
BFGS: 49 11:36:41 -189.429257 12.107252
BFGS: 50 11:36:41 -191.384002 12.053324
BFGS: 51 11:36:41 -193.556189 12.323635
BFGS: 52 11:36:41 -195.926187 13.953221
BFGS: 53 11:36:42 -198.469056 15.485253
BFGS: 54 11:36:42 -201.173559 17.024176
BFGS: 55 11:36:42 -203.969740 18.543142
BFGS: 56 11:36:42 -206.354414 19.831610
BFGS: 57 11:36:42 -208.216893 20.801615
BFGS: 58 11:36:42 -209.823371 21.611030
BFGS: 59 11:36:42 -211.366286 22.341756
BFGS: 60 11:36:42 -212.900726 23.030168
BFGS: 61 11:36:42 -214.430933 23.642047
BFGS: 62 11:36:42 -215.962795 24.201921
BFGS: 63 11:36:42 -217.498647 24.730928
BFGS: 64 11:36:42 -219.035912 25.179216
BFGS: 65 11:36:42 -220.579926 25.567160
BFGS: 66 11:36:42 -222.131669 25.890123
BFGS: 67 11:36:42 -223.692223 26.142094
BFGS: 68 11:36:42 -225.263238 26.324984
BFGS: 69 11:36:42 -226.845117 26.396556
BFGS: 70 11:36:42 -228.442588 26.394595
BFGS: 71 11:36:42 -230.054419 26.239350
BFGS: 72 11:36:42 -231.679151 25.917448
BFGS: 73 11:36:42 -233.308238 25.380483
BFGS: 74 11:36:42 -234.919606 24.567865
BFGS: 75 11:36:42 -236.469338 23.412753
BFGS: 76 11:36:42 -237.898878 21.865393
BFGS: 77 11:36:42 -239.175436 23.731283
BFGS: 78 11:36:42 -240.345975 28.713354
BFGS: 79 11:36:42 -241.378308 32.480116
BFGS: 80 11:36:42 -242.387404 35.042688
BFGS: 81 11:36:42 -243.419275 36.620914
BFGS: 82 11:36:42 -244.484611 37.458701
BFGS: 83 11:36:42 -245.577515 37.769621
BFGS: 84 11:36:43 -246.690466 37.696849
BFGS: 85 11:36:43 -247.815773 37.365127
BFGS: 86 11:36:43 -248.946553 36.890668
BFGS: 87 11:36:43 -250.076295 36.369925
BFGS: 88 11:36:43 -251.207023 35.840930
BFGS: 89 11:36:43 -252.365342 35.258064
BFGS: 90 11:36:43 -253.582489 34.567533
BFGS: 91 11:36:43 -254.889994 33.754189
BFGS: 92 11:36:43 -256.316880 32.813819
BFGS: 93 11:36:43 -257.888968 31.760473
BFGS: 94 11:36:43 -259.626196 30.607078
BFGS: 95 11:36:43 -261.537789 29.402819
BFGS: 96 11:36:43 -263.619724 28.157103
BFGS: 97 11:36:43 -265.834991 26.888924
BFGS: 98 11:36:43 -268.104528 25.624358
BFGS: 99 11:36:43 -270.275537 24.414475
BFGS: 100 11:36:43 -272.134987 23.344342
BFGS: 101 11:36:43 -273.465972 22.466015
BFGS: 102 11:36:43 -274.151859 21.448109
BFGS: 103 11:36:43 -274.584995 20.760570
BFGS: 104 11:36:43 -276.337557 19.112511
BFGS: 105 11:36:43 -278.035038 20.753013
BFGS: 106 11:36:43 -279.789873 21.721874
BFGS: 107 11:36:43 -281.616052 22.399801
BFGS: 108 11:36:43 -283.510669 22.887666
BFGS: 109 11:36:43 -285.459774 23.154342
BFGS: 110 11:36:43 -287.421341 23.063795
BFGS: 111 11:36:43 -289.306122 22.318239
BFGS: 112 11:36:44 -290.879955 20.563163
BFGS: 113 11:36:44 -291.989906 17.172157
BFGS: 114 11:36:44 -292.412094 11.445763
BFGS: 115 11:36:44 -292.495139 11.394080
BFGS: 116 11:36:44 -292.883538 7.555106
BFGS: 117 11:36:44 -292.960988 5.776150
BFGS: 118 11:36:44 -293.039252 4.704195
BFGS: 119 11:36:44 -293.123360 5.150352
BFGS: 120 11:36:44 -293.190002 7.285971
BFGS: 121 11:36:44 -293.223559 8.988049
BFGS: 122 11:36:44 -293.257164 10.876067
BFGS: 123 11:36:44 -293.285655 12.027537
BFGS: 124 11:36:44 -293.356756 14.238461
BFGS: 125 11:36:44 -293.490333 16.822606
BFGS: 126 11:36:44 -293.841423 21.183466
BFGS: 127 11:36:44 -294.292241 25.066121
BFGS: 128 11:36:44 -294.815204 28.447120
BFGS: 129 11:36:44 -295.376429 31.333106
BFGS: 130 11:36:44 -295.959671 33.649348
BFGS: 131 11:36:44 -296.560519 35.404163
BFGS: 132 11:36:44 -297.187395 36.557529
BFGS: 133 11:36:44 -297.856184 37.106183
BFGS: 134 11:36:44 -298.583524 36.995839
BFGS: 135 11:36:44 -299.388152 36.191762
BFGS: 136 11:36:44 -300.318828 34.790847
BFGS: 137 11:36:45 -301.460968 32.717891
BFGS: 138 11:36:45 -302.830582 30.057085
BFGS: 139 11:36:45 -304.475805 26.522646
BFGS: 140 11:36:45 -306.157823 22.284268
BFGS: 141 11:36:45 -307.741222 17.684253
BFGS: 142 11:36:45 -308.580642 19.755749
BFGS: 143 11:36:45 -309.041132 21.759628
BFGS: 144 11:36:45 -309.164382 22.566522
BFGS: 145 11:36:45 -309.248980 22.240168
BFGS: 146 11:36:45 -309.400553 22.265379
BFGS: 147 11:36:45 -309.487347 23.693727
BFGS: 148 11:36:45 -309.607840 25.070772
BFGS: 149 11:36:45 -309.799662 27.331784
BFGS: 150 11:36:45 -310.066701 29.564366
BFGS: 151 11:36:45 -310.454379 31.754458
BFGS: 152 11:36:45 -310.975050 33.885608
BFGS: 153 11:36:45 -311.588139 36.060536
BFGS: 154 11:36:45 -312.312329 38.160339
BFGS: 155 11:36:45 -313.107681 40.304899
BFGS: 156 11:36:45 -313.972994 42.437440
BFGS: 157 11:36:45 -314.881126 44.640299
BFGS: 158 11:36:45 -315.841296 46.810853
BFGS: 159 11:36:45 -316.825300 49.029368
BFGS: 160 11:36:45 -317.848446 51.194063
BFGS: 161 11:36:45 -318.892543 53.414630
BFGS: 162 11:36:46 -319.967249 55.550834
BFGS: 163 11:36:46 -321.054785 57.748490
BFGS: 164 11:36:46 -322.176485 59.746233
BFGS: 165 11:36:46 -323.289861 61.940766
BFGS: 166 11:36:46 -324.473384 63.576377
BFGS: 167 11:36:46 -325.580706 65.814369
BFGS: 168 11:36:46 -326.813269 67.010668
BFGS: 169 11:36:46 -327.941395 68.841737
BFGS: 170 11:36:46 -329.187140 70.025721
BFGS: 171 11:36:46 -330.367636 70.808560
BFGS: 172 11:36:46 -331.683219 72.396589
BFGS: 173 11:36:46 -332.924908 71.491306
BFGS: 174 11:36:46 -334.343792 72.154322
BFGS: 175 11:36:46 -335.904855 70.644399
BFGS: 176 11:36:46 -337.596246 69.333774
BFGS: 177 11:36:46 -339.677778 66.630582
BFGS: 178 11:36:46 -342.106035 63.566023
BFGS: 179 11:36:46 -345.236326 59.360665
BFGS: 180 11:36:46 -349.091796 54.620824
BFGS: 181 11:36:46 -354.653509 48.491995
BFGS: 182 11:36:46 -360.829544 42.889852
BFGS: 183 11:36:46 -366.234282 38.071243
BFGS: 184 11:36:47 -371.254962 33.061104
BFGS: 185 11:36:47 -376.044324 28.851392
BFGS: 186 11:36:47 -380.640847 25.036792
BFGS: 187 11:36:47 -384.790152 22.180747
BFGS: 188 11:36:47 -387.396071 18.458905
BFGS: 189 11:36:47 -389.833021 21.695891
BFGS: 190 11:36:47 -391.555034 13.351288
BFGS: 191 11:36:47 -393.200556 6.638990
BFGS: 192 11:36:47 -393.586483 2.276445
BFGS: 193 11:36:47 -393.672771 1.288201
BFGS: 194 11:36:47 -393.717662 1.131748
BFGS: 195 11:36:47 -393.731757 0.422228
BFGS: 196 11:36:47 -393.733579 0.287018
BFGS: 197 11:36:47 -393.733846 0.184732
BFGS: 198 11:36:47 -393.733978 0.037120
BFGS: 199 11:36:47 -393.733996 0.005551
BFGS: 200 11:36:47 -393.733997 0.001619
BFGS: 201 11:36:47 -393.733998 0.000632
BFGS: 202 11:36:47 -393.733998 0.000123
BFGS: 203 11:36:47 -393.733998 0.000012
BFGS: 204 11:36:47 -393.733998 0.000001
BFGS: 205 11:36:47 -393.733998 0.000000
BFGS: 206 11:36:48 -393.733998 0.000000
Minimization converged after 206 steps.
Maximum force component: 2.5127129457257644e-09 eV/Angstrom
Maximum stress component: 3.0482735973780923e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.25140563e-30 7.53023041e-31 3.26610351e-01]
[0.00000000e+00 0.00000000e+00 8.26610351e-01]
[3.33333333e-01 6.66666667e-01 8.54246880e-01]
[6.66666667e-01 3.33333333e-01 3.54246880e-01]
[3.33333333e-01 6.66666667e-01 3.82001709e-01]
[6.66666667e-01 3.33333333e-01 8.82001709e-01]
[0.00000000e+00 0.00000000e+00 9.72758912e-01]
[4.30285017e-30 3.38860368e-30 4.72758912e-01]
[3.33333333e-01 6.66666667e-01 6.04231199e-01]
[6.66666667e-01 3.33333333e-01 1.04231199e-01]
[3.33333333e-01 6.66666667e-01 2.35810952e-01]
[6.66666667e-01 3.33333333e-01 7.35810952e-01]]
cellpar = Cell([[2.4193100673027153, 5.29934777301328e-16, -1.7833906094363276e-15], [-1.2096550336513576, 2.095183977915589, -4.739366357721514e-15], [-4.6099905479105525e-15, -1.324779147319459e-14, 12.331900406075022]])
forces = [[ 1.05255088e-25 3.02472952e-25 -2.81561371e-10]
[ 1.05255088e-25 3.02472952e-25 -2.81561371e-10]
[-1.10145699e-25 -3.16808450e-25 2.94807312e-10]
[-1.10283111e-25 -3.16711486e-25 2.94807312e-10]
[-6.95240061e-25 -1.99745265e-24 1.85935801e-09]
[-6.95016130e-25 -1.99748791e-24 1.85935801e-09]
[ 3.42493934e-25 9.84188427e-25 -9.16150291e-10]
[ 3.42472941e-25 9.84198344e-25 -9.16150291e-10]
[-5.81774832e-25 -1.67183363e-24 1.55625283e-09]
[-5.81762268e-25 -1.67183776e-24 1.55625283e-09]
[ 9.39323649e-25 2.69932349e-24 -2.51271295e-09]
[ 9.39313470e-25 2.69933230e-24 -2.51271295e-09]]
stress = [-2.91984979e-10 -2.91984979e-10 -3.04827360e-10 -1.13292936e-24
-3.33855845e-25 -2.01562548e-25]
energy per atom = -32.81116645898717
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0