[DFTB-Plus-User] Slater Koster Files

Antiopi Politi antiopi.politi at strath.ac.uk
Mon Aug 9 11:34:21 CEST 2021


Thanks, and sorry for the follow up, as I haven't installed the thing myself, where should I add those files so they can be picked up to the correct path?
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: 09 August 2021 10:23
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Slater Koster Files

Dear Antiopi,

You can download them from https://dftb.org/parameters/download<https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdftb.org%2Fparameters%2Fdownload&data=04%7C01%7Cantiopi.politi%40strath.ac.uk%7Cd75d025761d94292372c08d95b176ebf%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637640980252285631%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=Ep9yc%2BRTXHkR%2FWDvPcy90fqxE5PnSoifEbSzkGLxrUo%3D&reserved=0>

Cheers,
Franco

El lun, 9 ago 2021 a las 11:19, Antiopi Politi (<antiopi.politi at strath.ac.uk<mailto: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<mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>> on behalf of Franco Bonafé <francobonafe at gmail.com<mailto: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<mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>
Subject: Re: [DFTB-Plus-User] Slater Koster Files

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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<mailto: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%7Cd75d025761d94292372c08d95b176ebf%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637640980252295626%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=Y%2B%2FUM59ssY2w1TZMJXhDpAD5%2Fv84khK5pFqFsuYP%2FXo%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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