Dear Kevin,<br>Below the dftb.hsd file will converged your SCC <br><br>********************************************************************************<br>** Geometry step: 263<br>********************************************************************************<br>
<br> iSCC Total electronic Diff electronic SCC error <br> 1 -0.10909576E+03 0.00000000E+00 0.38954379E-04<br> 2 -0.10909576E+03 -0.70244255E-09 0.26773274E-04<br> 3 -0.10909576E+03 -0.20497737E-09 0.77641389E-05<br>
>> Charges saved for restart in charges.bin<br> <br> Total Energy: -104.378064<br> Total Mermin free energy: -104.378064<br> Maximal force component: 0.000090<br> <br>
Geometry converged<br><br><br>Here is <a href="http://dftb.in">dftb.in</a><br>/////////////////////////////////////////////////////////////////////////////////<br>Geometry = GenFormat {<br><<<"dftb_in.geometry.gen"<br>
}<br><br>Driver = ConjugateGradient {<br> MovedAtoms = Range { 1 -1 } #Range{1 3}<br> MaxForceComponent = 1.0e-4 #keep this<br> MaxSteps = 1500 # change to 10-500<br> OutputPrefix = "geo_end"<br>}<br><br>
Hamiltonian = DFTB {<br>KPointsAndWeights= {<br>0.0 0.0 0.0 1.0<br>} ***For DOS and Bandsrutcture you can turn your real K-points<br> SCC = Yes<br> SCCTolerance = 1e-5<br> MaxSCCIterations = 100<br>
Mixer = Broyden {<br> MixingParameter = 0.2 <br> }<br> MaxAngularMomentum = {<br> C = "p"<br> H = "s"<br> }<br> OrbitalResolvedSCC=No #from deomon<br> Charge = 0.0<br> SpinPolarisation = {}<br>
Eigensolver = DivideAndConquer {}<br> Filling = Fermi {<br> Temperature [Kelvin] = 0.0<br> }<br>SlaterKosterFiles = {<br> please write down what you have in your folder.<br>}<br> ReadInitialCharges= No<br>}<br><br>
Options = {<br> CalculateForces = No<br> WriteAutotestTag = No<br> AtomResolvedEnergies=No<br>}<br><br>ParserOptions = {<br> ParserVersion = 3<br>}<br><br>Regards,<br>Ezgi<br><br><br><br><br><br><br><br><br><br><br><br>
<br><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername"></b> <span dir="ltr"><<a href="mailto:dftb-plus-user-request@dftb-plus.info">dftb-plus-user-request@dftb-plus.info</a>></span><br>
Date: 2009/7/24<br>Subject: DFTB-Plus-User Digest, Vol 19, Issue 3<br>To: <a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a><br><br><br>Send DFTB-Plus-User mailing list submissions to<br>
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Message: 2<br>
Date: Fri, 24 Jul 2009 11:28:54 +0000<br>
From: yangming <<a href="mailto:ming_young@msn.com">ming_young@msn.com</a>><br>
Subject: [DFTB-Plus-User] Problem of ZnO bulk structure optimization<br>
To: <<a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a>><br>
Message-ID: <COL105-W154D8D70DB366159DDDD30FD190@phx.gbl><br>
Content-Type: text/plain; charset="gb2312"<br>
<br>
<br>
Dear all,<br>
<br>
<br>
<br>
I have two problems of DFTB+ calculations as follwing:<br>
<br>
<br>
<br>
(1) I did a geometry optimization of a hydrogen atom on graphene, and found that it takes me about 80 hours already but does not converge yet. However, I did geometry optimization of a similar system, oxygen atom on graphene, and it took me only 1 hour to finish the job. I am really confused, because these two systems are almost the same.<br>
(2) I did geometry optimization of ZnO bulk. After relaxation, I found that the symmetry of relaxed ZnO lowered from originally P63MC(186) to CMC21 (36). This is not consistent with DFT calculation results (VASP). And, I believe that this symmetry difference would lead to later unreliable electronic results such as band structures or DOS.<br>
<br>
The input parameters are attached for the calculations. Please take a look, and give me some comments.<br>
<br>
Thank you very much!<br>
<br>
Kevin<br>
__________________<br>
<br>
1. Input parameters for Hydrogen on graphene. (the SKF parameters are based on pbc-0-1)<br>
Geometry = GenFormat {<br>
61 S<br>
C H<br>
1 1 2.822666667 -0.000000000 11.700000000<br>
2 1 0.705666667 1.222500000 11.700000000<br>
3 1 0.000000000 -0.000000000 11.700000000<br>
4 1 2.117000000 1.222500000 11.700000000<br>
5 1 7.056666667 -0.000000000 11.700000000<br>
6 1 4.939666667 1.222500000 11.700000000<br>
7 1 4.234000000 -0.000000000 11.700000000<br>
8 1 6.351000000 1.222500000 11.700000000<br>
9 1 11.290666667 -0.000000000 11.700000000<br>
10 1 9.173666667 1.222500000 11.700000000<br>
11 1 8.468000000 -0.000000000 11.700000000<br>
12 1 10.585000000 1.222500000 11.700000000<br>
13 1 2.822666667 2.445000000 11.700000000<br>
14 1 0.705666667 3.667500000 11.700000000<br>
15 1 0.000000000 2.445000000 11.700000000<br>
16 1 2.117000000 3.667500000 11.700000000<br>
17 1 7.056666667 2.445000000 11.700000000<br>
18 1 4.939666667 3.667500000 11.700000000<br>
19 1 4.234000000 2.445000000 11.700000000<br>
20 1 6.351000000 3.667500000 11.700000000<br>
21 1 11.290666667 2.445000000 11.700000000<br>
22 1 9.173666667 3.667500000 11.700000000<br>
23 1 8.468000000 2.445000000 11.700000000<br>
24 1 10.585000000 3.667500000 11.700000000<br>
25 1 2.822666667 4.890000000 11.700000000<br>
26 1 0.705666667 6.112500000 11.700000000<br>
27 1 0.000000000 4.890000000 11.700000000<br>
28 1 2.117000000 6.112500000 11.700000000<br>
29 1 7.056666667 4.890000000 11.700000000<br>
30 1 4.939666667 6.112500000 11.700000000<br>
31 1 4.234000000 4.890000000 11.700000000<br>
32 1 6.351000000 6.112500000 11.700000000<br>
33 1 11.290666667 4.890000000 11.700000000<br>
34 1 9.173666667 6.112500000 11.700000000<br>
35 1 8.468000000 4.890000000 11.700000000<br>
36 1 10.585000000 6.112500000 11.700000000<br>
37 1 2.822666667 7.335000000 11.700000000<br>
38 1 0.705666667 8.557500000 11.700000000<br>
39 1 0.000000000 7.335000000 11.700000000<br>
40 1 2.117000000 8.557500000 11.700000000<br>
41 1 7.056666667 7.335000000 11.700000000<br>
42 1 4.939666667 8.557500000 11.700000000<br>
43 1 4.234000000 7.335000000 11.700000000<br>
44 1 6.351000000 8.557500000 11.700000000<br>
45 1 11.290666667 7.335000000 11.700000000<br>
46 1 9.173666667 8.557500000 11.700000000<br>
47 1 8.468000000 7.335000000 11.700000000<br>
48 1 10.585000000 8.557500000 11.700000000<br>
49 1 2.822666667 9.780000000 11.700000000<br>
50 1 0.705666667 11.002500000 11.700000000<br>
51 1 0.000000000 9.780000000 11.700000000<br>
52 1 2.117000000 11.002500000 11.700000000<br>
53 1 7.056666667 9.780000000 11.700000000<br>
54 1 4.939666667 11.002500000 11.700000000<br>
55 1 4.234000000 9.780000000 11.700000000<br>
56 1 6.351000000 11.002500000 11.700000000<br>
57 1 11.290666667 9.780000000 11.700000000<br>
58 1 9.173666667 11.002500000 11.700000000<br>
59 1 8.468000000 9.780000000 11.700000000<br>
60 1 10.585000000 11.002500000 11.700000000<br>
61 2 5.645333277 6.112500000 13.000002000<br>
0.000000000 0.000000000 0.000000000<br>
12.70200000 0.000000000 0.000000000<br>
0.000000000 12.22500000 0.000000000<br>
0.000000000 0.000000000 20.00000000<br>
}<br>
Driver = ConjugateGradient {<br>
MovedAtoms = Range { 1 -1 }<br>
MaxForceComponent = 1.0e-4<br>
MaxSteps = 1000<br>
OutputPrefix = "geom.out"<br>
}<br>
Hamiltonian = DFTB {<br>
SCC = Yes<br>
SCCTolerance = 1.0e-5<br>
MaxSCCIterations = 1000<br>
Mixer = Broyden {<br>
MixingParameter = 0.2<br>
CachedIterations = -1<br>
InverseJacobiWeight = 1.000000000000000E-002<br>
MinimalWeight = 1.00000000000000<br>
MaximalWeight = 100000.000000000<br>
WeightFactor = 1.000000000000000E-002<br>
}<br>
KPointsAndWeights = SupercellFolding {<br>
3 0 0<br>
0 3 0<br>
0 0 1<br>
0 0 0<br>
}<br>
SlaterKosterFiles = {<br>
C-C = "C-C.skf"<br>
C-H = "C-H.skf"<br>
H-C = "H-C.skf"<br>
H-H = "H-H.skf"<br>
}<br>
MaxAngularMomentum = {<br>
C = "p"<br>
H = "s"<br>
}<br>
Charge = 0.0<br>
SpinPolarisation = {}<br>
Filling = Fermi {<br>
Temperature = 1.000000000000000E-008<br>
IndependentKFilling = No<br>
}<br>
ElectricField = {}<br>
OrbitalResolvedSCC = No<br>
ReadInitialCharges = No<br>
Eigensolver = DivideAndConquer {}<br>
OldSKInterpolation = No<br>
OrbitalPotential = {}<br>
Dispersion = {}<br>
}<br>
ParserOptions = {<br>
ParserVersion = 3<br>
WriteHSDInput = Yes<br>
WriteXMLInput = No<br>
StopAfterParsing = No<br>
}<br>
Options = {<br>
WriteEigenvectors = No<br>
WriteAutotestTag = No<br>
WriteDetailedXML = No<br>
WriteResultsTag = Yes<br>
WriteDetailedOut = Yes<br>
WriteBandOut = Yes<br>
AtomResolvedEnergies = Yes<br>
RestartFrequency = 20<br>
RandomSeed = 0<br>
}<br>
<br>
______________________<br>
2. Input parameters for ZnO bulk structure optimization:<br>
<br>
#skf file is based znorg-0-1.<br>
_______________________________________<br>
Geometry = GenFormat {<br>
4 S<br>
Zn O<br>
1 1 -0.000000000 1.842293516 0.010849207<br>
2 2 -0.000000000 1.842293516 1.963057252<br>
3 1 1.595472986 0.921146758 2.590444683<br>
4 2 1.595472986 0.921146758 4.542652729<br>
0.00000000 0.00000000 0.00000000<br>
2.763440274226130 -1.595472986213910 0.000000000000000<br>
0.000000000000000 3.190945972427830 0.000000000000000<br>
0.000000000000000 0.000000000000000 5.159190953394310<br>
}<br>
Driver = ConjugateGradient {<br>
MovedAtoms = Range {<br>
1 -1<br>
}<br>
MaxForceComponent = 1.0e-4<br>
MaxSteps = 1000<br>
OutputPrefix = "geom.out"<br>
AppendGeometries = No<br>
Constraints = {}<br>
}<br>
Hamiltonian = DFTB {<br>
SCC = Yes<br>
SCCTolerance = 1.0e-5<br>
Mixer = Broyden {<br>
MixingParameter = 0.2<br>
CachedIterations = -1<br>
InverseJacobiWeight = 1.000000000000000E-002<br>
MinimalWeight = 1.00000000000000<br>
MaximalWeight = 100000.000000000<br>
WeightFactor = 1.000000000000000E-002<br>
}<br>
KPointsAndWeights = SupercellFolding {<br>
9 0 0<br>
0 9 0<br>
0 0 6<br>
0.0 0.0 0.5<br>
}<br>
SlaterKosterFiles = {<br>
Zn-Zn = "Zn-Zn.skf"<br>
Zn-O = "Zn-O.skf"<br>
O-Zn = "O-Zn.skf"<br>
O-O = "O-O.skf"<br>
}<br>
MaxAngularMomentum = {<br>
Zn = "d"<br>
O = "p"<br>
}<br>
Charge = 0.0<br>
SpinPolarisation = {}<br>
Filling = Fermi {<br>
Temperature = 1.000000000000000E-008<br>
IndependentKFilling = No<br>
}<br>
MaxSCCIterations = 1000<br>
ElectricField = {}<br>
OrbitalResolvedSCC = No<br>
ReadInitialCharges = No<br>
Eigensolver = DivideAndConquer {}<br>
OldSKInterpolation = No<br>
OrbitalPotential = {}<br>
Dispersion = {}<br>
}<br>
ParserOptions = {<br>
ParserVersion = 3<br>
WriteHSDInput = Yes<br>
WriteXMLInput = No<br>
StopAfterParsing = No<br>
}<br>
Options = {<br>
WriteEigenvectors = No<br>
WriteAutotestTag = No<br>
WriteDetailedXML = No<br>
WriteResultsTag = Yes<br>
WriteDetailedOut = Yes<br>
WriteBandOut = Yes<br>
AtomResolvedEnergies = Yes<br>
RestartFrequency = 20<br>
RandomSeed = 0<br>
}<br>
<br>
<br>
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End of DFTB-Plus-User Digest, Vol 19, Issue 3<br>
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</div><br>