[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 40, Issue 3
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Wed Apr 20 14:16:33 CEST 2011
I've tested your input with another geometry, the large value of
CouplingStrength is responsible. Reduce this to around 0.1 or less
(magnitude of temperature fluctuations).
bigcontinent wrote:
> 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
> *抄送：*
> *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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--
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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