[DFTB-Plus-User] lattice optimization
Mingtao Li
mingtao.li at gmail.com
Tue Oct 23 22:59:27 CEST 2012
Hi, DFTBers,
I am trying to optimize graphene with a hole in a peroidic structure.
When I turn off LatticeOpt, I can get a convergent output. However,
when I turn it on, I can't.
Could any body can help figure out the problem?
Thank you very much.
My dftb_in.hsd and C90.gen are as follows:
**********************************************************************
dftb_in.hsd
**********************************************************************
Geometry = GenFormat {
<<<"C90.gen"
}
Driver = ConjugateGradient{
LatticeOpt = Yes
FixAngles = Yes
FixLengths = {No No Yes}
MovedAtoms = 1:-1
MaxForceComponent = 1e-5
MaxSteps = 300
AppendGeometries = Yes
OutputPrefix = "C90-optimized"
ConvergentForcesOnly = Yes
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-5
MaxSCCIterations = 300
MaxAngularMomentum = {
C = "p"
}
Eigensolver = DivideAndConquer {}
Filling = Fermi {
Temperature [K] = 1000.0
IndependentKFilling = No
}
SlaterKosterFiles = Type2FileNames{
Prefix = "/myhome/slakofiles/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
KPointsAndWeights = {
0 0 0 1
}
}
Options = {}
ParserOptions = {
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
}
**********************************************************************
C90.gen
**********************************************************************
90 S
C
1 1 0.1413199816E+01 0.2734226852E+01 0.1000000000E+02
2 1 0.7034243684E+00 0.3963622397E+01 0.1000000000E+02
3 1 0.1417499669E+01 0.5192620596E+01 0.1000000000E+02
4 1 0.2837696931E+01 0.2736041784E+01 0.1000000000E+02
5 1 0.3551431959E+01 0.3965594452E+01 0.1000000000E+02
6 1 0.5674363717E+01 0.2733298855E+01 0.1000000000E+02
7 1 0.7015848975E+00 0.6421815488E+01 0.1000000000E+02
8 1 0.1413640674E+01 0.7650009056E+01 0.1000000000E+02
9 1 0.2841872879E+01 0.5195864151E+01 0.1000000000E+02
10 1 0.3556636597E+01 0.6428145707E+01 0.1000000000E+02
11 1 0.4978124420E+01 0.3967607362E+01 0.1000000000E+02
12 1 0.5702105640E+01 0.5198641526E+01 0.1000000000E+02
13 1 0.7092490256E+01 0.2741155108E+01 0.1000000000E+02
14 1 0.7795924278E+01 0.3983056027E+01 0.1000000000E+02
15 1 0.9930614335E+01 0.2741154785E+01 0.1000000000E+02
16 1 0.7015855050E+00 0.8878203681E+01 0.1000000000E+02
17 1 0.1417498835E+01 0.1010739867E+02 0.1000000000E+02
18 1 0.2838593390E+01 0.7650009835E+01 0.1000000000E+02
19 1 0.3556636662E+01 0.8871872702E+01 0.1000000000E+02
20 1 0.4986998418E+01 0.6438816701E+01 0.1000000000E+02
21 1 0.5713252853E+01 0.7650009542E+01 0.1000000000E+02
22 1 0.7116502716E+01 0.5222406628E+01 0.1000000000E+02
23 1 0.9227182237E+01 0.3983056278E+01 0.1000000000E+02
24 1 0.9906603665E+01 0.5222405330E+01 0.1000000000E+02
25 1 0.1134874231E+02 0.2733299023E+01 0.1000000000E+02
26 1 0.1204497990E+02 0.3967607165E+01 0.1000000000E+02
27 1 0.1418540726E+02 0.2736042098E+01 0.1000000000E+02
28 1 0.7034251885E+00 0.1133639707E+02 0.1000000000E+02
29 1 0.1413198835E+01 0.1256579312E+02 0.1000000000E+02
30 1 0.2841873043E+01 0.1010415536E+02 0.1000000000E+02
31 1 0.3551432149E+01 0.1133442503E+02 0.1000000000E+02
32 1 0.4986998586E+01 0.8861202931E+01 0.1000000000E+02
33 1 0.5702106828E+01 0.1010137673E+02 0.1000000000E+02
34 1 0.1132099989E+02 0.5198641167E+01 0.1000000000E+02
35 1 0.1203610745E+02 0.6438816650E+01 0.1000000000E+02
36 1 0.1347167233E+02 0.3965593770E+01 0.1000000000E+02
37 1 0.1418123222E+02 0.5195865147E+01 0.1000000000E+02
38 1 0.1560990443E+02 0.2734226248E+01 0.1000000000E+02
39 1 0.1631967963E+02 0.3963623780E+01 0.1000000000E+02
40 1 0.7019600525E+00 0.1379819015E+02 0.1000000000E+02
41 1 0.1409103805E+01 0.2700101160E+00 0.1000000000E+02
42 1 0.2837697025E+01 0.1256397758E+02 0.1000000000E+02
43 1 0.3542740034E+01 0.1379907670E+02 0.1000000000E+02
44 1 0.4978124734E+01 0.1133241129E+02 0.1000000000E+02
45 1 0.5674363941E+01 0.1256672081E+02 0.1000000000E+02
46 1 0.7116502259E+01 0.1007761329E+02 0.1000000000E+02
47 1 0.7795924831E+01 0.1131696192E+02 0.1000000000E+02
48 1 0.9906603969E+01 0.1007761450E+02 0.1000000000E+02
49 1 0.1130985417E+02 0.7650009422E+01 0.1000000000E+02
50 1 0.1203610719E+02 0.8861202797E+01 0.1000000000E+02
51 1 0.1346646666E+02 0.6428145167E+01 0.1000000000E+02
52 1 0.1418451158E+02 0.7650009786E+01 0.1000000000E+02
53 1 0.1560560389E+02 0.5192619304E+01 0.1000000000E+02
54 1 0.1632151913E+02 0.6421815949E+01 0.1000000000E+02
55 1 0.7019596952E+00 0.1501829402E+01 0.1000000000E+02
56 1 0.2834367134E+01 0.2700099742E+00 0.1000000000E+02
57 1 0.3542740401E+01 0.1500944333E+01 0.1000000000E+02
58 1 0.4964552545E+01 0.1379915208E+02 0.1000000000E+02
59 1 0.5671656375E+01 0.2700107180E+00 0.1000000000E+02
60 1 0.7092490315E+01 0.1255886363E+02 0.1000000000E+02
61 1 0.7801235146E+01 0.1379494025E+02 0.1000000000E+02
62 1 0.9227181585E+01 0.1131696162E+02 0.1000000000E+02
63 1 0.9930614192E+01 0.1255886388E+02 0.1000000000E+02
64 1 0.1132099857E+02 0.1010137691E+02 0.1000000000E+02
65 1 0.1204497946E+02 0.1133241132E+02 0.1000000000E+02
66 1 0.1346646651E+02 0.8871873110E+01 0.1000000000E+02
67 1 0.1418123195E+02 0.1010415423E+02 0.1000000000E+02
68 1 0.1560946307E+02 0.7650009030E+01 0.1000000000E+02
69 1 0.1632151849E+02 0.8878203171E+01 0.1000000000E+02
70 1 0.4964552505E+01 0.1500867882E+01 0.1000000000E+02
71 1 0.7095970600E+01 0.2700100293E+00 0.1000000000E+02
72 1 0.7801235157E+01 0.1505079547E+01 0.1000000000E+02
73 1 0.9221870778E+01 0.1379493973E+02 0.1000000000E+02
74 1 0.9927133412E+01 0.2700099963E+00 0.1000000000E+02
75 1 0.1134874201E+02 0.1256672051E+02 0.1000000000E+02
76 1 0.1205855044E+02 0.1379915241E+02 0.1000000000E+02
77 1 0.1347167203E+02 0.1133442557E+02 0.1000000000E+02
78 1 0.1418540708E+02 0.1256397715E+02 0.1000000000E+02
79 1 0.1560560464E+02 0.1010739992E+02 0.1000000000E+02
80 1 0.1631967876E+02 0.1133639565E+02 0.1000000000E+02
81 1 0.9221870813E+01 0.1505080026E+01 0.1000000000E+02
82 1 0.1135145004E+02 0.2700106668E+00 0.1000000000E+02
83 1 0.1205855053E+02 0.1500867433E+01 0.1000000000E+02
84 1 0.1348036490E+02 0.1379907685E+02 0.1000000000E+02
85 1 0.1418873610E+02 0.2700099444E+00 0.1000000000E+02
86 1 0.1560990535E+02 0.1256579369E+02 0.1000000000E+02
87 1 0.1632114449E+02 0.1379818942E+02 0.1000000000E+02
88 1 0.1348036457E+02 0.1500944094E+01 0.1000000000E+02
89 1 0.1561400047E+02 0.2700100973E+00 0.1000000000E+02
90 1 0.1632114487E+02 0.1501830120E+01 0.1000000000E+02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.1704300000E+02 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.1476000000E+02 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.2000000000E+02
--
**********************************************************************
Mingtao Li, Ph.D
State Key Laboratory of Multiphase Flow in Power Engineering
School of Energy and Power Engineering, Xi'an Jiaotong University
No.28, Xianning West Road, Xi'an, Shaanxi, 710049, P.R. China
Tel: +86-29-82668296-11 Fax: +86-29-82669033
E-mail: mingtao dot li at gmail dot com
**********************************************************************
More information about the DFTB-Plus-User
mailing list