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Anomalies in bandstructure of NdAlO3
Date: 2018/11/28 07:42
Name: Aleksey   <QuantumGuerrilla@protonmail.com>

Hello, dear developers and users!

I have a problems with calculating bandsctructure Nd-containing perovskite (cubic NdAlO3). After calculation I have bands about zero-level, but it is false, from my point of view (and experimental results). Please, point out my mistakes.
And the second. I needed 91 iterations for the convergence of the SCF. Such a perovskite, YAlO3, needed only 22 iterations, and the band structure was similar to the reference one (from materialsproject). How I can flexible driving scf parameters for convergence for small amount of iterations?

Thanks!

My input:

#
# File Name
#

System.CurrrentDirectory ./
System.Name NdAP
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 2 # default=1 (1-3)
DATA.PATH /home/pico/.openmx/DFT_DATA13

#
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
Nd Nd8.0-s3p3d3f2 Nd_PBE13
Al Al7.0-s3p3d2 Al_PBE13
O O5.0-s2p2d1 O_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 5
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Nd 0.500000000 0.500000000 0.500000000 7.0 7.0
2 Al 0.000000000 0.000000000 0.000000000 1.5 1.5
3 O 0.000000000 0.500000000 0.000000000 3.0 3.0
4 O 0.000000000 0.000000000 0.500000000 3.0 3.0
5 O 0.500000000 0.000000000 0.000000000 3.0 3.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
3.74960000 0.00000000 0.00000000
0.00000000 3.74960000 0.00000000
0.00000000 0.000000000 3.74960000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off
scf.SpinOrbit.Coupling Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver BAND # Recursion|Cluster|Band
scf.Kgrid 4 4 4 # means n1 x n2 x n3
scf.Mixing.Type RMM-DIIS # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.300 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 25 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)

#
# Band dispersion
#

Band.dispersion On # on|off, default=off
Band.Nkpath 6
<Band.kpath
25 0.0 0.0 0.0 0.0 0.5 0.0 G X
25 0.0 0.5 0.0 0.5 0.5 0.0 X M
25 0.5 0.5 0.0 0.0 0.0 0.0 M G
25 0.0 0.0 0.0 0.5 0.5 0.5 G R
25 0.5 0.5 0.5 0.0 0.5 0.0 R X
25 0.0 0.5 0.0 0.5 0.5 0.0 R M
Band.kpath>
e
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