[DFTB-Plus-User] Slater Koster Files
Antiopi Politi
antiopi.politi at strath.ac.uk
Mon Aug 9 11:19:31 CEST 2021
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
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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%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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