[DFTB-Plus-User] DFTB+ 1.1 release candidate
Jiatao Sun
sunjiatao at gmail.com
Tue Apr 20 04:49:43 CEST 2010
Dear members,
I am doing Berendsen thermostat MD simulation in NVT ensemble on nano
systems by Snapshot 081217 version.
The Steps is 10000.
The Timestep keyword is initially 1fs. The program terminated normally. The
timestep 5fs is ok as well.
When the Timestep is changed to 10fs or larger femtosecond, it exits
abnormally with an error message "Failure in diagonalisation routine zhegvd,
non-positive definite overlap! Minor 97 responsible." The number " 97 "
will change depending on the timestep. Also the program exist at different
geometry steps depending on the different system and different Step and
Timestep.
I have also tried other similar nano-systems. The error messages still occur
for other systems when set larger Steps (e.g. 10000) and slightly larger
Timestep.
It seems that 1fs timestep is the most stable without any error message.
However 1fs is not suitable for very large system due to the very
time-consuming.
I have googled this error message. But have no clear solution. Any
suggestion will be much appreciated.
Here are the input files.
Geometry = GenFormat {
<<< "POSCAR"
}
Hamiltonian = DFTB {
SCC = No
# SCCTolerance = 1e-5
# MaxSCCIterations = 100
MaxAngularMomentum = {
# Ga = "d"; As = "d"
C = "p"
}
# PolynomialRepulsive = {}
OrbitalResolvedSCC = No
OldSKInterpolation = No
SpinPolarisation = {}
Eigensolver = DivideAndConquer {}
OrbitalPotential = {}
Dispersion = {}
# Parametrization files
SlaterKosterFiles = Type2FileNames {
Prefix = "./mio-0-1/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = Yes
}
# K-points sampling in the BZ
# KPointsAndWeights = SupercellFolding {
KPointsAndWeights = {
0.00000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.04166666666667 0.00000000000000 2
0.00000000000000 0.08333333333333 0.00000000000000 2
0.00000000000000 0.12500000000000 0.00000000000000 2
0.00000000000000 0.16666666666667 0.00000000000000 2
0.00000000000000 0.20833333333333 0.00000000000000 2
0.00000000000000 0.25000000000000 0.00000000000000 2
0.00000000000000 0.29166666666667 0.00000000000000 2
0.00000000000000 0.33333333333333 0.00000000000000 2
0.00000000000000 0.37500000000000 0.00000000000000 2
0.00000000000000 0.41666666666667 0.00000000000000 2
0.00000000000000 0.45833333333333 0.00000000000000 2
0.00000000000000 0.50000000000000 0.00000000000000 1
}
}
#Additional optional definitions
ParserOptions = {
ParserVersion = 3
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
Driver = VelocityVerlet {
TimeStep [Femtosecond] = 20.0
MovedAtoms = Range { 1 -1 }
Steps = 10000
Thermostat = Berendsen {
CouplingStrength = 0.1
AdaptFillingTemp = Yes
Temperature [Kelvin] = 300
}
OutputPrefix = "md"
MDRestartFrequency = 100
}
Options = {
# MullikenAnalysis = No
# CalculateForces = Yes
WriteEigenvectors = No
WriteAutotestTag = No
WriteDetailedXML = No
WriteResultsTag = No
WriteDetailedOut = Yes
WriteBandOut = Yes
AtomResolvedEnergies = No
# RestartFrequency = 20
RandomSeed = 0
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
}
POSCAR
16 F
C
1 1 0.33333 0.00000 0.25000
2 1 0.41667 0.00000 0.25000
3 1 0.50000 0.00000 0.25000
4 1 0.58333 0.00000 0.25000
5 1 0.34722 0.50000 0.25000
6 1 0.43056 0.50000 0.25000
7 1 0.51389 0.50000 0.25000
8 1 0.59722 0.50000 0.25000
9 1 0.37500 0.50000 0.25000
10 1 0.45833 0.50000 0.25000
11 1 0.54167 0.50000 0.25000
12 1 0.62500 0.50000 0.25000
13 1 0.38889 0.00000 0.25000
14 1 0.47222 0.00000 0.25000
15 1 0.55555 0.00000 0.25000
16 1 0.63889 0.00000 0.25000
0.00000000 0.00000000 0.00000000
51.3681859436258 0 0
0 2.47138050151 0
0 0 15
On Thu, Apr 8, 2010 at 2:53 PM, Bálint Aradi <
balint.aradi at bccms.uni-bremen.de> wrote:
> Dear List members,
>
> thank you very much for taking part in the activity of the
> DFTB+ community. Your contributions help inexperienced users to make
> their first steps with DFTB+, experienced users to find answers to their
> specific questions, and of course your feedback helps us developers
> to understand which parts of the code and tools need improvement and
> which features are needed by the community.
>
> As sign of our appreciation, and in order to encourage you to continue
> your active participation in the future, we would like to invite you to
> try the release candidate for the next DFTB+ release (1.1) before its
> official announcment. (The official 1.1 version should be released in
> ca. 5 weeks.)
>
> You can download the soucre, precompiled binaries, the autotest and
> the manual from the website as usual. You will also find a list of the
> major changes under
>
> http://www.dftb-plus.info/about_dftb/release_11/
>
> If you have any comments or suggestions regarding the new version, or
> if you think you having found a bug, please do not hesitate to contact us.
>
> We hope, that you'll find our new release useful.
>
>
> Best regards
>
> The DFTB+ developer team
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi<http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
>
>
>
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