[DFTB-Plus-User] XLbomd

[Jacek Jakowski]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250524/b969505e/attachment.htm>