[DFTB-Plus-User] Wrong input file

[Bálint Aradi]

Dear 김한규,

Maybe, you get a size problems with those programs? Anyway, ususally it 
does not make much sense to write all geometries (in your case at every 
0.1 fs), as probably there is not much change between the images. With 
the help of the MdRestartFrequency keyword, you can reduce the 
information written.

Best regards,

Bálint

On 13.11.21 13:04, 김한규 wrote:
> Hello, I'm a newbie user and studying MD simulation using DFTB+
> 
> Geo_end_xyz file is over 600MB, but when I put the file into VMD or 
> Jmol, there are only 20~30 frames.
> 
> I think it is the input file problem, so could you guys see the 
> following input file and let me know what the problem is?
> 
> Thank you.
> 
> ----------------dftb_in.hsd-----------------
> 
> Geometry = VaspFormat {
> 
> <<< "CONTCAR"
> 
> }
> 
> Driver = VelocityVerlet{
> 
>   # Possibly should be a bit smaller for real calculations:
> 
>   TimeStep [fs] = 0.1
> 
>   Thermostat = NoseHoover {
> 
>   Temperature [Kelvin] = 700
> 
>   CouplingStrength [cm^-1] = 3000
> 
>   Order = 3
> 
>   ChainLength = 3
> 
>   AdaptFillingTemp = Yes
> 
>   }
> 
>   Steps = 3000 # 1 ps total
> 
>   MovedAtoms = 1:-1
> 
> }
> 
> Hamiltonian = DFTB {
> 
>    SCC = Yes
> 
>    SCCTolerance = 1E-6
> 
>    SlaterKosterFiles = Type2FileNames {
> 
>     Prefix = "../../slakos/pbc-0-3/"
> 
>     Separator = "-"
> 
>     Suffix = ".skf"
> 
>    }
> 
>    MaxAngularMomentum = {
> 
>      Si = "p"
> 
>      N = "p"
> 
>      H = "s"
> 
>    }
> 
>    KPointsAndWeights = SupercellFolding {
> 
>     3 0 0
> 
>     0 3 0
> 
>     0 0 1
> 
>     0.5 0.5 0.0
> 
>    }
> 
> }
> 
> Options = {
> 
>    RandomSeed = 3871906
> 
>    # speed up a bit by suppressing some file writing
> 
>    WriteDetailedOut = No
> 
> }
> 
> Analysis {
> 
>    # speed up a bit by suppressing some file writing
> 
>    WriteBandOut = No
> 
> }
> 
> # This file uses the 5th input format
> 
> ParserOptions = {
> 
>    ParserVersion = 7
> 
> }
> 
> # if run in MPI parallel, allow openMP threads to be used
> 
> Parallel = {
> 
>    UseOmpThreads = Yes
> 
> }
> 
> 
> 
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> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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