[DFTB-Plus-User] Problem with Barostat

[袁湘磊]

Dear Bálint,

I've successfully solved the problem now, thank you very much for you help.

Best regards,

Liam







-----原始邮件-----
发件人:"Bálint Aradi" <aradi at uni-bremen.de>
发送时间:2025-10-30 01:44:31 (星期四)
收件人: dftb-plus-user at mailman.zfn.uni-bremen.de
主题: Re: [DFTB-Plus-User] Problem with Barostat


Dear Liam,

the problem is, that you system is not recognized as a periodic one, and 
the Barostat (and many other options) are only parsed for periodic systems.

You are using the xyz-Format to specify the geometry. However, as the 
xyz-Format has no standard way of specifying lattice vectors (different 
programs are using different hacks for it), DFTB+ interprets 
xyz-geometries as non-periodic. You should either use the GenFormat or 
the VaspFormat option to specify periodic geometries.

Best regards,

Bálint


On 10/29/25 12:26 PM, 袁湘磊 via DFTB-Plus-User wrote:
> Hello everyone,
> 
> 
> I was trying to do a NPT simulation using dftb+ 24.1, however the 
> Barostat was ignored by the parser and I got the following error message:
> 
> -> The following 1 node(s) have been ignored by the parser:
> 
> (1)
> 
> Path: dftbplusinput/Driver/VelocityVerlet/Barostat
> 
> Line: 15-19 (File: dftb_in.hsd)
> 
> 
> Here is my input file:
> 
> Geometry = xyzFormat {
> 
>    <<< "Si.xyz"
> 
> }
> 
> 
> Driver = VelocityVerlet {
> 
> 
>    MDRestartFrequency = 100
> 
>    Timestep [fs] = 1.0
> 
>    Steps = 150000
> 
> 
>    Thermostat = NoseHoover {
> 
> 
>      Temperature [K] = 300.0
> 
>      CouplingStrength [cm^-1] = 500.0
> 
>    }
> 
> 
>    Barostat {
> 
> 
>      Pressure [Pa] = 1.0E5
> 
>      Timescale [ps] = 0.5
> 
>      Coupling = isotropic
> 
>    }
> 
> }
> 
> 
> Hamiltonian = DFTB {
> 
> 
>    SCC = No
> 
>    SlaterKosterFiles = Type2FileNames {
> 
>      Prefix = "/public1/home/scf0259/DeviceStudioProject/Software/ 
> dftbplus-24.1.x86_64-linux/slako/pbc-0-3/"
> 
>      Separator = "-"
> 
>      Suffix = ".skf"
> 
>    }
> 
>    MaxAngularMomentum {
> 
>      Si = "p"
> 
>    }
> 
> }
> 
> 
> Options {
> 
> 
>    WriteResultsTag = Yes
> 
> }
> 
> 
> ParserOptions {
> 
> 
>    ParserVersion = 14
> 
> }
> 
> 
> Additionally, I encountered a very similar parser warning 
> with KPointsAndWeights when trying to perform a band structure 
> calculation using a input file based on the example provided in the band 
> structure section of the latest dftb+ recipes:
> 
> Geometry = xyzFormat {
> 
>    <<< "Si.xyz"
> 
> }
> 
> 
> Hamiltonian = DFTB {
> 
> 
>    SCC = Yes
> 
>      SccTolerance = 1e-5
> 
>    SlaterKosterFiles = Type2FileNames {
> 
>      Prefix = "/public1/home/scf0259/DeviceStudioProject/Software/ 
> dftbplus-24.1.x86_64-linux/slako/pbc-0-3/"
> 
>      Separator = "-"
> 
>      Suffix = ".skf"
> 
>    }
> 
>    MaxAngularMomentum {
> 
>      Si = "p"
> 
>    }
> 
>    KPointsAndWeights = SupercellFolding {
> 
>      2 0 0
> 
>      0 2 0
> 
>      0 0 2
> 
>      0.5 0.5 0.5
> 
>    }
> 
> }
> 
> 
> Analysis {
> 
> 
>    ProjectStates {
> 
>      Region {
> 
>        Atoms = Si
> 
>        ShellResolved = Yes
> 
>        Label = "dos_si"
> 
>      }
> 
>    }
> 
> }
> 
> 
> Options {
> 
> 
>    WriteResultsTag = Yes
> 
> }
> 
> 
> ParserOptions {
> 
> 
>    ParserVersion = 14
> 
> }
> 
> 
> Thank you very much for your time and assistance.
> 
> Liam
> 
> 
> _______________________________________________
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-- 
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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