[DFTB-Plus-User] Slater Koster Files

[Franco Bonafé]

Dear Antiopi,

You can download them from https://dftb.org/parameters/download

Cheers,
Franco

El lun, 9 ago 2021 a las 11:19, Antiopi Politi (<antiopi.politi at strath.ac.uk>)
escribió:

> Thank you for the answer even when I corrected the typo I still get the
> same error.
> I need to understand how the Slater Koster files are formed. And why my
> default is not working. I didn't install the package myself as it work on a
> cluster so could it be that there are supposed to be files as these in the
> package? as I get:
> "SK file with generated name './Au-Au.skf' does not exist."
> Cna anyone tell me how I can create a Slater Koster file. I have been
> though the manual but it is not in.
> Thank you,
> A
> ------------------------------
> *From:* DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> on behalf of Franco Bonafé <francobonafe at gmail.com>
> *Sent:* 04 August 2021 16:01
> *To:* User list for DFTB+ related questions <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Subject:* Re: [DFTB-Plus-User] Slater Koster Files
>
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
> Dear Antiopi,
> The reason is a typo. You have written *Seperator *instead of
> *Separator. *
> Cheers,
> Franco
>
> El mié, 4 ago 2021 a las 14:59, Antiopi Politi (<
> antiopi.politi at strath.ac.uk>) escribió:
>
> I just started using the code. I am confused about the proper use of
> Slater Koster files.
> I am trying to optimise a list of Au nanoclusters.
> I tried using the default for SK files:
>
> *Geometry = xyzFormat{*
> *     <<< "au5-brb.xyz
> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fau5-brb.xyz%2F&data=04%7C01%7Cantiopi.politi%40strath.ac.uk%7C2fd5ec09d2e74b2e1a2508d95758c9cf%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637636862551236091%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=7IcGgxyeqkGCKGF9wVv%2FkwMh2EbGDv2%2F1SrJqmQiRvA%3D&reserved=0>"*
> *}*
>
> *Driver =  LBFGS {*
> *  MovedAtoms = 1:-1*
> *  MaxForceComponent = 1.0E-4*
> *  MaxSteps = 100*
> *  OutputPrefix = "vesta"*
> *  AppendGeometries = No*
> *}*
>
> *Hamiltonian = DFTB {*
> *  Scc = Yes*
> *  MaxSccIterations = 500*
> *  SccTolerance = 1E-5*
> *  SlaterKosterFiles = Type2FileNames{*
> *    Prefix = "./"*
> *    Seperator = "-"*
> *    Suffix = ".skf"*
> *    LowerCaseTypeName = No*
> *  }*
>
> *  MaxAngularMomentum {*
> *    Au = "d"*
> * }*
>
> * ShellResolvedSpin = Yes*
> *   Filling = Fermi {*
> *        Temperature [K] = 50*
> *   }*
>
> *But the output doesn't read anything:*
>
> *Reading input file 'dftb_in.hsd'*
> *Parser version: 9*
>
>
> *--------------------------------------------------------------------------------*
> ****  Converting input from parser version  7 to parser version  9 ...*
> *WARNING!*
> *-> Set 'LineSearch = Yes'*
> *Path: dftbplusinput/Driver/LBFGS/LineSearch*
>
> *WARNING!*
> *-> Set 'oldLineSearch = Yes'*
> *Path: dftbplusinput/Driver/LBFGS/oldLineSearch*
>
> ****  Done.*
>
> *ERROR!*
> *-> SK file with generated name './AuAu.skf' does not exist.*
> *Path: dftbplusinput/Hamiltonian/DFTB/SlaterKosterFiles/Type2FileNames*
> *Line: 17-22 (File: dftb_in.hsd)*
>
> Should I create *skf files manually? If yes what do they look like?
> Many Thanks,
> A
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>
>
> --
> Dr. Franco P. Bonafé
> *http://francobonafe.weebly.com
> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Ffrancobonafe.weebly.com%2F&data=04%7C01%7Cantiopi.politi%40strath.ac.uk%7C2fd5ec09d2e74b2e1a2508d95758c9cf%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637636862551246084%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=EAB3hqyQc2O1X5jK3dtUE1qHClR97uTVeIEPb8gyrgI%3D&reserved=0>*
>
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-- 
Dr. Franco P. Bonafé
*http://francobonafe.weebly.com <http://francobonafe.weebly.com>*
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