[DFTB-Plus-User] Fixed atoms error during MD simulations

[Ezgi Erdogan]

Dear users,

I want to fixed my atoms during MD simulations. As my previous email , I
needed your help to MovedAtoms options If I were doing smthg
missundderstood.
Here is my programme to chose with 196 atoms in SCC=Yes and SCC=No. It
warned me to ignored the options MovedAtoms. On the contrary to
http://www.dftb-plus.info/about_dftb/snapshot_081217/  Atoms can be fixed
during MD:The MovedAtoms option can be set during MD to only allow a subset
of atoms to move , I should able to  fixed my atoms. Here are errors listed
below.
Thank you for your interest.
Ezgi

1-
Submitted hsd :
//////////////////////////
Geometry = GenFormat {
<<<"dftb_in.geometry.gen"
}

#
  Driver = VelocityVerlet {
  MovedAtoms= Range { 15 182 }
  Steps = 100
  TimeStep [Femtosecond] = 0.5000000
  Thermostat = Andersen {
    Temperature [Kelvin] = 300
    ReselectProbability = 0.20
    ReselectIndividually = No
    }
    OutputPrefix = "geo_end"
}
#
Hamiltonian = DFTB {
KPointsAndWeights= {
0.0 0.0 0.0 1.0
}
  SCC = Yes / No

Result  out :
///////////////////////////////
Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
WARNING!
-> The following 2 node(s) had been ignored by the parser:
(1)
Path: dftb_in/Driver/VelocityVerlet/MovedAtoms
Line: 7-7 (File: dftb_in.hsd)
(2)


Result detailed.out:
*******************************************************************************
  iSCC Total electronic   Diff electronic      SCC error
    9   -0.31322741E+03   -0.10987833E-09    0.61431908E-05
********************************************************************************
 Coordinates of moved atoms:
    1     ........................................
    2     ......................................
    3     ..............................
..........................................
 196  ..................................
and continued
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