[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 40, Issue 3
bigcontinent
bigcontinent at 163.com
Wed Apr 20 13:36:22 CEST 2011
Thank you for your advise, but the geometry structure of C60 has been relaxed. I also adjust the values of
temperature and CouplingStrength, still failure. I noted a strange thing in output. I use NVT essamble, but the temperature is changed and then the calculation stops.
********************************************************************************
** Geometry step: 1
********************************************************************************
iSCC Total electronic Diff electronic SCC error
1 -0.10745145E+03 0.00000000E+00 0.72870867E-04
2 -0.10745145E+03 -0.72495254E-09 0.28925391E-04
3 -0.10745145E+03 -0.96349595E-11 0.77919338E-05
Total Energy: -103.2321664545 H
Total Mermin free energy: -103.2321664545 H
>> Charges saved for restart in charges.bin
MD Temperature:: 0.0015834076 H 500.0000 K
MD Kinetic Energy: 0.1401315708 H
Total MD Energy: -103.0920348836 H
********************************************************************************
** Geometry step: 2
********************************************************************************
iSCC Total electronic Diff electronic SCC error
1 -0.10745150E+03 0.00000000E+00 0.80740245E-04
2 -0.10745150E+03 -0.99765884E-09 0.32024853E-04
3 -0.10745150E+03 0.60921934E-10 0.10973196E-04
4 -0.10745150E+03 -0.26486191E-09 0.37197280E-05
Total Energy: -103.2321660027 H
Total Mermin free energy: -103.2321660027 H
>> Charges saved for restart in charges.bin
MD Temperature:: 0.0015835835 H 500.0555 K
MD Kinetic Energy: 0.1401471387 H
Total MD Energy: -103.0920188640 H
********************************************************************************
** Geometry step: 3
********************************************************************************
iSCC Total electronic Diff electronic SCC error
1 -0.10745154E+03 0.00000000E+00 0.73174567E-04
2 -0.10745154E+03 -0.72488149E-09 0.28752079E-04
3 -0.10745154E+03 -0.28776981E-10 0.70217462E-05
Total Energy: -103.2321652482 H
Total Mermin free energy: -103.2321652482 H
>> Charges saved for restart in charges.bin
MD Temperature:: 0.0015663372 H 494.6096 K
MD Kinetic Energy: 0.1386208466 H
Total MD Energy: -103.0935444016 H
********************************************************************************
** Geometry step: 4
********************************************************************************
iSCC Total electronic Diff electronic SCC error
1 -0.10745159E+03 0.00000000E+00 0.79588420E-04
2 -0.10745159E+03 -0.98479802E-09 0.32093166E-04
3 -0.10745159E+03 0.26147973E-11 0.10050975E-04
4 -0.10745159E+03 -0.16945023E-09 0.31384297E-05
Total Energy: -103.2321641975 H
Total Mermin free energy: -103.2321641975 H
>> Charges saved for restart in charges.bin
MD Temperature:: 0.0032738759 H 1033.8070 K
MD Kinetic Energy: 0.2897380198 H
Total MD Energy: -102.9424261777 H
********************************************************************************
** Geometry step: 5
********************************************************************************
iSCC Total electronic Diff electronic SCC error
1 -0.10745167E+03 0.00000000E+00 0.10604285E-03
2 -0.10745167E+03 -0.15088517E-08 0.40885467E-04
3 -0.10745167E+03 -0.34347636E-10 0.10805028E-04
4 -0.10745167E+03 -0.12717294E-09 0.35450370E-05
Total Energy: -103.2321621491 H
Total Mermin free energy: -103.2321621491 H
>> Charges saved for restart in charges.bin
MD Temperature:: NaN H NaN K
MD Kinetic Energy: NaN H
Total MD Energy: NaN H
********************************************************************************
** Geometry step: 6
********************************************************************************
iSCC Total electronic Diff electronic SCC error
ERROR!
-> Failure in diagonalisation routine dsygvd, non-positive definite overlap! Minor 1 responsible.
2011-04-20
bigcontinent
发件人： dftb-plus-user-request
发送时间： 2011-04-20 18:32:24
收件人： dftb-plus-user
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主题： DFTB-Plus-User Digest, Vol 40, Issue 3
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Today's Topics:
1. Failure on MD run (bigcontinent)
2. Re: Failure on MD run (Ben Hourahine)
----------------------------------------------------------------------
Message: 1
Date: Wed, 20 Apr 2011 11:55:29 +0800
From: "bigcontinent" <bigcontinent at 163.com>
Subject: [DFTB-Plus-User] Failure on MD run
To: "dftb-plus-user" <dftb-plus-user at dftb-plus.info>
Message-ID: <201104201155287032753 at 163.com>
Content-Type: text/plain; charset="us-ascii"
Hi, everyone
I would like to run an MD simulation of C60 using DFTB+, but I get the following message,
********************************************************************************
** Geometry step: 3
********************************************************************************
iSCC Total electronic Diff electronic SCC error
ERROR!
-> Failure in diagonalisation routine dsygvd, non-positive definite overlap! Minor 1 responsible.
My investigated sytem is C60 and temperature is set to 300K, using Berendsen ensemble .
My INPUT
Driver = VelocityVerlet{
Steps = 2500000 # Number of MD steps to perform
TimeStep [Femtosecond] = 0.2 # Time step in femtoseconds
OutputPrefix = "last"
Thermostat = Berendsen {
Temperature [Kelvin] = 300.0
CouplingStrength = 500.0
}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-5
MaxSCCIterations = 1000
Mixer = Broyden {
MixingParameter = 0.2
}
SlaterKosterFiles = {
C-C = "C-C.skf"
}
MaxAngularMomentum = {
C = "p"
}
Charge = 0.0
SpinPolarisation = {}
Filling = Fermi {
Temperature [Kelvin] = 300.0
}
}
Options = {}
ParserOptions = {
ParserVersion = 3
}
Please give me some advices.
Thank you very much
2011-04-20
bigcontinent
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Message: 2
Date: Wed, 20 Apr 2011 06:53:50 +0100
From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
Subject: Re: [DFTB-Plus-User] Failure on MD run
To: User list for DFTB+ related questions
<dftb-plus-user at dftb-plus.info>
Message-ID: <4DAE74EE.2050006 at strath.ac.uk>
Content-Type: text/plain; charset="iso-8859-1"
Your initial geometry is probably the cause of the problem, did you
relax it first with conjugate
gradient or similar? Also the thermostat coupling strength is very large
(temperature
will be very strongly forced towards 300K).
On 20/04/11 04:55, bigcontinent wrote:
> Hi, everyone
> I would like to run an MD simulation of C60 using DFTB+, but I
> get the following message,
> //
> /**********************************************************************************/
> /*** Geometry step: 3*/
> /**********************************************************************************/
> /** /
> /* iSCC Total electronic Diff electronic SCC error */
> /*ERROR!*/
> /*-> Failure in diagonalisation routine dsygvd, non-positive definite overlap! Minor 1 responsible.*/
> //
> // My investigated sytem is C60 and temperature is set to 300K,
> using Berendsen ensemble .
> My INPUT
> Driver = VelocityVerlet{
> Steps = 2500000 # Number of MD steps to perform
> TimeStep [Femtosecond] = 0.2 # Time step in femtoseconds
> OutputPrefix = "last"
> Thermostat = Berendsen {
> Temperature [Kelvin] = 300.0
> CouplingStrength = 500.0
> }
> }
> Hamiltonian = DFTB {
> SCC = Yes
> SCCTolerance = 1.0e-5
> MaxSCCIterations = 1000
> Mixer = Broyden {
> MixingParameter = 0.2
> }
> SlaterKosterFiles = {
> C-C = "C-C.skf"
> }
> MaxAngularMomentum = {
> C = "p"
> }
> Charge = 0.0
> SpinPolarisation = {}
> Filling = Fermi {
> Temperature [Kelvin] = 300.0
> }
> }
> Options = {}
> ParserOptions = {
> ParserVersion = 3
> }
> Please give me some advices.
> Thank you very much
> 2011-04-20
> ------------------------------------------------------------------------
> bigcontinent
--
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263
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