[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 83, Issue 20
Diego Guedes Sobrinho
guedessobrinho at ufpr.br
Tue Jul 27 19:02:20 CEST 2021
Hi Ben!
Thank you for your fast reply.
I had tried your option a) through the highest occupied atomic orbital.
But I would like to try with the complet set of spin constant numbers. Let me check the others options that you mentioned.
Thanks again.
Regards
--
Prof. Dr. Diego Guedes-Sobrinho
Professor Adjunto em Departamento de Química - UFPR
Centro Politécnico, Setor de Ciências Exatas.
Cx. Postal 19032, CEP 81531-980
Curitiba - PR
________________________________
De: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> em nome de dftb-plus-user-request at mailman.zfn.uni-bremen.de <dftb-plus-user-request at mailman.zfn.uni-bremen.de>
Enviado: terça-feira, 27 de julho de 2021 13:24
Para: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Assunto: DFTB-Plus-User Digest, Vol 83, Issue 20
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Today's Topics:
1. Superfluous data for Spin Constants: does not work with full
set of values. (Diego Guedes Sobrinho)
2. Re: Superfluous data for Spin Constants: does not work with
full set of values. (Benjamin Hourahine)
----------------------------------------------------------------------
Message: 1
Date: Tue, 27 Jul 2021 15:06:58 +0000
From: Diego Guedes Sobrinho <guedessobrinho at ufpr.br>
To: "dftb-plus-user at mailman.zfn.uni-bremen.de"
<dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Superfluous data for Spin Constants: does
not work with full set of values.
Message-ID:
<RO1P15201MB228275EFC90B3A8190DC2C7DDCE99 at RO1P15201MB2282.LAMP152.PROD.OUTLOOK.COM>
Content-Type: text/plain; charset="iso-8859-1"
Dear dftb+ community,
I am trying to calculate a small gold cluster (Au3) with spin polarized by using full spin constants (as reported by Fihey 2015 paper). However, I'm getting a error as
"-> Superfluous data found.
Path: dftbplusinput/Hamiltonian/DFTB/SpinConstants/Au"
for the spin constant values.
Below, I show my dftb_in.hsd input.
Anyone could help me, please?
Thanks in advance.
Geometry = xyzFormat{
<<< "initialvesta.xyz"
}
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 {
Au-Au = "auorg-1-1/Au-Au.skf"
}
MaxAngularMomentum {
Au = "d"
}
ShellResolvedSpin = Yes
Filling = Fermi {
Temperature [K] = 50
}
Mixer = Anderson {
MixingParameter = 0.1
Generations = 12
InitMixingParameter = 0.1
DynMixingParameters = {
1.0e-2 0.1 # use 0.1 as mixing if more converged that 1.0e-2
# 1.0e-3 0.3 # again, but 1.0e-3
# 1.0e-4 0.5 # and the same
}
DiagonalRescaling = 0.1
}
SpinPolarisation = Colinear {
UnpairedElectrons = 1.0
RelaxTotalSpin = No
}
SpinConstants = {
Au = {
-0.01304 -0.01304 -0.00525
-0.01304 -0.01304 -0.00525
-0.00525 -0.00525 -0.01082
}
}
}
Analysis {
CalculateForces = Yes
}
ParserOptions {
ParserVersion = 7
}
--
Prof. Dr. Diego Guedes-Sobrinho
Professor Adjunto em Departamento de Química - UFPR
Centro Politécnico, Setor de Ciências Exatas.
Cx. Postal 19032, CEP 81531-980
Curitiba - PR
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Message: 2
Date: Tue, 27 Jul 2021 16:24:27 +0000
From: Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
To: User list for DFTB+ related questions
<dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Superfluous data for Spin Constants:
does not work with full set of values.
Message-ID:
<AS8PR05MB7798BB3426BE318C4583EFB2A3E99 at AS8PR05MB7798.eurprd05.prod.outlook.com>
Content-Type: text/plain; charset="iso-8859-1"
Hello Diego,
the error is due to giving shell resolved spin constants in a calculation that is not shell resolved. For Au, I would suggest enabling ShellResolvedScc = Yes (if the Slater-Koster parameters require this) as the d electrons have quite different response from the sp shells.
You could also either a) only suply the highest occupied atomic orbital spin constant, or b) enable shell resolved spin (but leave the SCC as atom resolved).
Regards
Ben
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
2013/4 THE Awards Entrepreneurial University of the Year
2012/13 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Diego Guedes Sobrinho via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Sent: 27 July 2021 16:06
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Diego Guedes Sobrinho <guedessobrinho at ufpr.br>
Subject: [DFTB-Plus-User] Superfluous data for Spin Constants: does not work with full set of values.
CAUTION: This email originated outside the University. Check before clicking links or attachments.
Dear dftb+ community,
I am trying to calculate a small gold cluster (Au3) with spin polarized by using full spin constants (as reported by Fihey 2015 paper). However, I'm getting a error as
"-> Superfluous data found.
Path: dftbplusinput/Hamiltonian/DFTB/SpinConstants/Au"
for the spin constant values.
Below, I show my dftb_in.hsd input.
Anyone could help me, please?
Thanks in advance.
Geometry = xyzFormat{
<<< "initialvesta.xyz"
}
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 {
Au-Au = "auorg-1-1/Au-Au.skf"
}
MaxAngularMomentum {
Au = "d"
}
ShellResolvedSpin = Yes
Filling = Fermi {
Temperature [K] = 50
}
Mixer = Anderson {
MixingParameter = 0.1
Generations = 12
InitMixingParameter = 0.1
DynMixingParameters = {
1.0e-2 0.1 # use 0.1 as mixing if more converged that 1.0e-2
# 1.0e-3 0.3 # again, but 1.0e-3
# 1.0e-4 0.5 # and the same
}
DiagonalRescaling = 0.1
}
SpinPolarisation = Colinear {
UnpairedElectrons = 1.0
RelaxTotalSpin = No
}
SpinConstants = {
Au = {
-0.01304 -0.01304 -0.00525
-0.01304 -0.01304 -0.00525
-0.00525 -0.00525 -0.01082
}
}
}
Analysis {
CalculateForces = Yes
}
ParserOptions {
ParserVersion = 7
}
--
Prof. Dr. Diego Guedes-Sobrinho
Professor Adjunto em Departamento de Química - UFPR
Centro Politécnico, Setor de Ciências Exatas.
Cx. Postal 19032, CEP 81531-980
Curitiba - PR
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