[DFTB-Plus-User] Switch from brackets to quotations

[Ben Hourahine]

Hello Tim,

on the basis of your earlier post, a minimal input that works for me is
below.

Regards

Ben

Geometry = GenFormat {
    <<< "GrapheneInput.gen"
}

Driver = VelocityVerlet {
    Steps = 1000000
    TimeStep [fs] = 1
    KeepStationary = No
    MDRestartFrequency = 10
    Thermostat = NoseHoover{
        Temperature[Kelvin] = 1500
        CouplingStrength [cm^-1] = 500
    }
    OutputPrefix = "GrapheneInput.out"
}

Hamiltonian = DFTB {
    SCC = Yes
    SlaterKosterFiles = {
        C-C = "C-C.skf"
    }
    MaxAngularMomentum = {
        C = "p"
    }
    Filling = Fermi {
        Temperature [Kelvin] = 100.0
    }
}

ParserOptions = {
    ParserVersion = 3
}



On 08/06/16 18:47, Fuhrer, Timothy wrote:
> Thank you both so much for your help on this so far.  Based on your replies, I am guessing that the problem is not with our script, but with DFTB+ interfacing with the operating system.  We are using the BCCD Linux based operating system and that may be what is rejecting the curled brace brackets.  We will be meeting with someone from Shodor in a few weeks to try to hammer this out.  I will post when we see anything new.
> 
> -----Original Message-----
> From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] On Behalf Of Ben Hourahine
> Sent: Wednesday, June 8, 2016 5:16 AM
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] Switch from brackets to quotations
> 
> Hello Tim,
> 
> could you send an example of the input that causes this behaviour to me
> off list? As Bálint mentions, the brace brackets are the standard
> delimiters in DFTB_in.hsd, apart from some cases of string delimination
>  ( <<< "File Name" ) .
> 
> Regards
> 
> Ben
> 
> On 08/06/16 09:49, Bálint Aradi wrote:
>> Dear Tim,
>>
>>> I have been trying to run a molecular dynamics simulation using the
>>> latest release of DFTB+ for Linux.  I have used some available online
>>> scripts as templates for the input and have used suggested scripts from
>>> other users via my previous thread on this server.  However, each time I
>>> use a script with the enclosures {  }, I am asked by an error message to
>>> switch from {  } to '  ' notation.  However, when I try to run it that
>>> way, I receive error messages that imply that the program is unable to
>>> tell which ' is the open and which is the close for any set of enclosed
>>> parameters where one enclosure is inside of another.  Has anyone out
>>> there had any experience with converting from {  } parenthetical
>>> expressions to '  ' and know what I might be missing?
>>
>> Not sure which script you mean, but for sure, the DFTB+ input needs
>> correctly paired curly braces. I find it rather strange, if a script
>> requires you to convert them to apostrophe. What is the purpose of your
>> script? Maybe the task can be also done in other ways using less strange
>> scripts...
>>
>> Best regards,
>>
>>  Bálint
>>
>>
>>
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>>
> 

-- 

      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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