[DFTB-Plus-User] XLbomd

[Jacek Jakowski]

Dear Balint,
Thank you very much  for your response.
Jacek

On Mon, May 26, 2025 at 11:34 AM Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Jacek,
>
> as the tblite library, which we use for the xTB functionality, does not
> offer the appropriate modified xTB expressions necessary for the XLBOMD
> dynamics, we do not support it in DFTB+ (yet).
>
> Best regards,
>
> Bálint
>
>
> On 5/25/25 2:12 AM, Jacek Jakowski wrote:
> >
> > Hi,
> >
> >   I am  using  DFTB+v 24.1 compiled with xTB support and I am  trying
> > to run extended lagrangian  based  MD  with xTB  based Hamitlonian,
> > ermi  filling and for aperiodic system involving Rb and C atoms.
> > It seems that everything works fine for a regular dynamics (without
> > Xlbomd section) , but  inserting a  Xlbomdfast block (or xlbomd) leads
> > to an error:
> > |
> >
> ===============================================================================
> > |
> > |  DFTB+ development version (commit: 7de9470d, base: 24.1)
> > |
> > |  Copyright (C) 2006 - 2025  DFTB+ developers group
> > |
> > |
> >
> ===============================================================================
> > |
> > |  When publishing results obtained with DFTB+, please cite the following
> > |  reference:
> > |
> > |  * DFTB+, a software package for efficient approximate density
> functional
> > |    theory based atomistic simulations, J. Chem. Phys. 152, 124101
> (2020).
> > |    [doi: 10.1063/1.5143190]
> > |
> > |  You should also cite additional publications crediting the
> > parametrization
> > |  data you use. Please consult the documentation of the SK-files for the
> > |  references.
> > |
> > |
> >
> ===============================================================================
> >
> > Reading input file 'dftb_in.hsd'
> > Parser version: 14
> >
> >
> --------------------------------------------------------------------------------
> > ***  Converting input from parser version 10 to parser version 14 ...
> > WARNING!
> > -> Keyword renamed to 'PrintForces'.
> > Path: dftbplusinput/Analysis/CalculateForces
> > Line: 128-128 (File: dftb_in.hsd)
> >
> > ***  Done.
> >
> > WARNING!
> > -> Settings will be read but ignored (compiled without MPI support)
> > Path: dftbplusinput/Parallel
> > Line: 106-106 (File: dftb_in.hsd)
> >
> > WARNING!
> > -> The following 1 node(s) have been ignored by the parser:
> > (1)
> > Path: dftbplusinput/Driver/VelocityVerlet/XlbomdFast
> > Line: 92-96 (File: dftb_in.hsd)
> >
> > ERROR!
> > -> Code halting due to the presence of errors in dftb_in file.
> > ERROR STOP
> >
> > =================================
> > Below is my input file:
> >
> > =============================
> > Geometry = genFormat {
> > <<< "rb3c60-fixed-optimized.gen"
> > }
> >
> > Hamiltonian = xTB {
> >    #Charge = +1.0
> >    Method = "GFN2-xTB"
> >
> >    MaxSCCIterations = 500
> >    Filling = Fermi {
> >            Temperature [Kelvin] = 300.0
> >    }
> >    KPointsAndWeights = {
> >      0.0  0.0 0.0 1.0
> >    }
> >   #---- Extended lagrangian:
> >   ForceEvaluation = Dynamics
> > }
> >
> > #----------   dynamics:
> > Driver = VelocityVerlet {
> >          #Steps = 30000
> >          Steps = 30
> >          TimeStep [Femtosecond] = 1.0
> >          #--
> >          Thermostat = none {
> >             InitialTemperature [Kelvin ] = 300
> >          }
> >          #--
> >          #Thermostat = NoseHoover {
> >          #       Temperature [Kelvin] = 300
> >          #       CouplingStrength [cm^-1] = 600
> >          #}
> >          OutputPrefix = "movie"
> >          #---- extended lagrangian:
> >          XlbomdFast {
> >             IntegrationSteps = 5
> >             Scale = 0.5
> >             TransientSteps = 10
> >          }
> > }
> > =======================
> > I am wondering if it is a parser issue,  or something else?
> > I would appreciate  any suggestion on how to resolve it or an example
> > input with working xlbomdfast.
> >
> > Thanks so much in advance!!
> > Jacek
> >
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.uni-bremen.de/en/lmcqm/b-aradi
>
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