Dear Daria,
Thanks for your immediate reply!
We will try it.
Kemal
----- Original Message -----
From: "Lydia Nemec" <[EMAIL PROTECTED]>
To: <[email protected]>
Sent: Thursday, May 15, 2008 12:10 PM
Subject: Re: [SIESTA-L] MnO No bandgap with AFII magnetisation
Hello!
Thanks for your immediate reply!
Here is my Input File:
# MnO with corrections according to the PRL 96, 047209 (2006) by Goodwin,
#Tucker, Dove and Keen and relaxed
# FDF file for bulk MnO
# AFII magnatisation
# Geometrical Relaxation
# General system specifications
SystemName MnO bulk #Descriptive name of the system
SystemLabel MnO #Short Name for Naming files
NumberOfAtoms 24 #Numbers of atoms in the calculation
NumberOfSpecies 2 # Numbers of Species
%block ChemicalSpeciesLabel
1 25 Mn # Species index, atomic number, species label
2 8 O # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
# Basis set definition
PAO.Basis < basis.fdf
# Lattice, Coordinates, k-sampling
#expended Structure along the [111] layer
LatticeConstant 1.0 Ang
%block LatticeParameters
5.44582 3.1464713 15.1675818 90.0000 89.9617 90.0000
%endblock LatticeParameters
#Atomic coordinates
AtomicCoordinatesFormat ScaledByLatticeVectors
%block AtomicCoordinatesAndAtomicSpecies
0.1645946 0.51011 0.0860413 1 1 #Mn down
0.6645946 0.01011 0.0860413 1 2 #Mn down
0.8312613 0.51011 0.9193746 1 3 #Mn up
0.3312613 0.01011 0.9193746 1 4 #Mn up
-0.004144 0.02022 0.252708 1 5 #Mn up
0.495856 0.52022 0.252708 1 6 #Mn up
-0.004144 0.02022 0.752708 1 7 #Mn down
0.495856 0.52022 0.752708 1 8 #Mn down
0.3312613 0.01011 0.4193746 1 9 #Mn down
0.8312613 0.51011 0.4193746 1 10 #Mn down
0.6645946 0.01011 0.5860413 1 11 #Mn up
0.1645946 0.51011 0.5860413 1 12 #Mn up
0.0000000 0.00000 0.0000000 2 13
0.5000000 0.50000 0.000000 2 14
0.3333333 0.00000 0.167477 2 15
0.8333333 0.50000 0.167477 2 16
0.6666666 0.00000 0.833333 2 17
0.1666666 0.50000 0.833333 2 18
0.1666666 0.50000 0.334144 2 19
0.6666666 0.00000 0.334144 2 20
0.8333333 0.50000 0.666666 2 21
0.3333333 0.00000 0.666666 2 22
0.0000000 0.00000 0.500000 2 23
0.5000000 0.50000 0.500000 2 24
%endblock AtomicCoordinatesAndAtomicSpecies
# Spin Polarisation Antiferromagnetic AFII
SpinPolarized .true.
%block DM.InitSpin
1 -
2 -
3 +
4 +
5 +
6 +
7 -
8 -
9 -
10 -
11 +
12 +
%endblock DM.InitSpin
# K-sampling (alternative specification using kgrid_cutoff)
%block kgrid_Monkhorst_Pack
3 0 0 0.5
0 6 0 0.5
4 0 2 0.5
%endblock kgrid_Monkhorst_Pack
#Projected Debsity of States
%block ProjectedDensityOfStates
-85.00 85.00 0.1 1500 eV
%endblock ProjectedDensityOfStates
# Band lines of an monoclinic MnO bulk
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 1.000 1.000 1.000 A #Beginn at A
40 0.000 0.000 1.000 Z #go to Z
40 0.000 0.000 0.000 \Gamma #along Lambda
40 0.000 1.000 0.000 Y #alomg Delta
40 0.000 1.000 1.000 D #along U
%endblock BandLines
#Geometrical Optimization
MD.TypeOfRun CG
MD.VariableCell .true.
MD.MaxForceTol 0.01 eV/Ang
MD.MaxStressTol 0.1 GPa
MD.NumCGsteps 25
#Density functional (Notice that Xc.authors and XC.functional
#are both needed and must be consistent)
XC.Functional GGA #exchange correlation functional type
XC.Authors PBE #(Perdew-Burke-Ernzerhof). Generalized gradients
approximation.
#Ref: Perdew, Burke and Ernzerhof, PRL 77, 3865 (1996)
#Real space grid
MeshCutoff 400 Ry #equivalent planewave cutoff for the grid
# Convergence of SCF
DM.MixingWeight 0.04
DM.NumberPulay 4
DM.Tolerance 1.d-4
MaxSCFIterations 100
# Type of solution (diagon is the default for less than 100 atoms)
SolutionMethod diagon
ElectronicTemperature 5 K
#Use files from previous run
#DM.UseSaveDM .true.
#MD.UseSaveCG .true.
#MD.UseSaveXV .true.
# Output options
AtomCoorFormatOut Ang
#WriteCoorInitial .true.
#WriteCoorStep .true.
WriteCoorXmol .true.
WriteMDhistory .true.
WriteMDXmol .true.
Am Donnerstag 15 Mai 2008 01:27:37 schrieb Marcos Verissimo Alves:
Lydia,
This is too little information... Send us your input file, so we can take
a better look and find possible errors.
Marcos.
Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
Lydia Nemec
> Dear All!
>
> I'm just started with my Diplomathesis and connected with my Thesis I
started
> to run SIESTA. I tried to run some Calculations on MnO, but it doesn't
worked
> well.
> For example I haven't found a bandgap yet. There are just very few
states
> in
> the DOS and few bands crossing the Fermi level.
> But for AFII magnetisation I should find a bandgap.
> I run the calculation with to different structurs one in the classical
rocksalt structure and one in a Monoclinic structure according to the
paper
> by
>
> Goodwin, Andrew L.; Tucker, Matthew G.; Dove, Martin T.; Keen and David
A.
> Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data
http://link.aps.org/abstract/PRL/v96/e047209
> I have choosen LDA and GGA Pseudos and the Basis Set available on
> Siesta
Hompage (already tested with LaMnO3 and LSMO) for three different
Magnetisations (ferromagnetic, Antiferromagnetic [100] known as AFI, and
Antiferromagnetic [111] known as AFII)
> The Total Energy and the DOS are for both structures almost the same.
I've
> get
> reasonable small changes in the Totalenergy for different
magnetisations.
> But I don't find the bandgap for AFII Magnetisation. I found papers in
which
> they performed dft calculations on MnO and found the bandgap.
>
> I let the structure relax with :
> #Geometrical optimization
>
> MD.TypeOfRun   CG
> MD.VariableCell .true.
> MD.MaxStressTol  0.1 GPa
> MD.MaxForceTol  0.01 eV/Ang
> MD.NumCGsteps   25
>
> But there are still bands crossing the Fermilevel.
>
> Has anybody experiences with MnO and SIESTA?
>
> Thanks a lot for your help.
>
> Best Regards,
> Lydia Nemec
>
> --
> Lydia Nemec
> =======================================================
> Department of Earth Sciences, University of Cambridge
> Downing Street, Cambridge CB2 3EQ, UK
> Tel. 0044(01223)3-33411
> Email: [EMAIL PROTECTED]
> -------------------------------------------------------
> Institute for Theoretical Physics
> University Regensburg
> 93040 Regensburg, Germany
> =======================================================
--
Lydia Nemec
=======================================================
Department of Earth Sciences, University of Cambridge
Downing Street, Cambridge CB2 3EQ, UK
Tel. 0044(01223)3-33411
Email: [EMAIL PROTECTED]
-------------------------------------------------------
Institute for Theoretical Physics
University Regensburg
93040 Regensburg, Germany
=======================================================
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