[DFTB-Plus-User] error in the lattice vectors while optimization using scc-dftb

[Mohammad Amir Bazrafshan]

Dear Khushboo,

Note that in the xyz format, there is no information about a periodicity.
You can remove these lines:
LatticeVectors = {
  20.000000 0.000000 0.000000
  0.000000 20.000000 0.000000
  0.000000 0.000000 20.000000
 }
However, you need to know more about the system you are dealing with.
Also, follow the latest manual, it is better to use the latest syntax

Regards,
M.Amir
Independent Researcher

On Wed, Jun 19, 2024 at 12:00 PM <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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>    1. error in the lattice vectors while optimization using
>       scc-dftb (KHUSHBOO cy21d042)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 19 Jun 2024 14:08:01 +0530
> From: KHUSHBOO cy21d042 <cy21d042 at smail.iitm.ac.in>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] error in the lattice vectors while
>         optimization using scc-dftb
> Message-ID:
>         <CAKb-tNhoDgFZW_mx77sSFj5y4wt0-Rsfrm4_y=
> YfczySaOzMJA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear DFTB+ users,
>
> I am trying to optimize a system containing 10 molecules of dimethyl
> ether (built with packmol) using SCC-DFTB and specifying lattice
> vectors for the xyz format. I am getting errors for the lattice
> vectors, max force component. This is the input file I am using:
>
> Geometry = xyzFormat {
> <<< "geom.xyz"
> LatticeVectors = {
>   20.000000 0.000000 0.000000
>   0.000000 20.000000 0.000000
>   0.000000 0.000000 20.000000
>  }
> }
>
> Driver = GeometryOptimization {
>   Optimizer = Rational {}
>   MovedAtoms = 1:-1
>   MaxForceComponent = 1E-4
>   MaxSteps = -1
>   OutputPrefix = "geom.out"
>   AppendGeometries = Yes
>  #ConvergentForcesOnly = Yes
> }
>
> Hamiltonian = DFTB {
>   Charge = 0.0000000
>   ReadInitialCharges = No
>   SCC = Yes
>   SlaterKosterFiles = Type2FileNames {
>   Prefix = "/home/khushboo/Downloads/mio-1-1/"
>   Separator = "-"
>   Suffix = ".skf"
>   }
>   MaxAngularMomentum {
>     C = "p"
>     H = "s"
>     O = "p"
>    }
> }
>
> Options = {
>   WriteDetailedOut = Yes
>   WriteAutotestTag = No
> }
> Analysis {
>   CalculateForces = Yes
> }
>
> ParserOptions {
>   ParserVersion = 8
>   WriteHSDInput = Yes
> }
>
> Could you help me to resolve the optimization error?
> Thank you
> Khushboo
> Research Scholar
> Department of Chemistry, IIT Madras.
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