Dear all,
I intend to do some calculations of strongly correlated systems by using
siesta, so I download the version of LDAU from the website. After compiling,
I test the program with the example provided by the package, Fe_ldau.fdf and
FeO_shift.fdf.
The example of FeO_shift.fdf runs successfully, but the Fe_ldau just stop
unexpectedly as following:
...
superc: Internal auxiliary supercell: 8 x 8 x 8 = 512
superc: Number of atoms, orbitals, and projectors: 512 7680 8192
And here is the input file of Fe_ldau.fdf:
# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
#
-----------------------------------------------------------------------------
# FDF for bcc iron
#
# GGA, Ferromagnetic.
# Scalar-relativistic pseudopotential with non-linear partial-core
correction
#
# E. Artacho, April 1999
#
-----------------------------------------------------------------------------
SystemName bcc Fe ferro GGA # Descriptive name of the system
SystemLabel Fe # Short name for naming files
# Output options
WriteCoorStep
WriteMullikenPop 1
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 1
%block ChemicalSpeciesLabel
1 26 Fe
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 50 meV
PAO.BasisSize DZP
%block PAO.Basis
Fe 2
0 2 P
6. 0.
2 2
0. 0.
%endblock PAO.Basis
LatticeConstant 2.87 Ang
%block LatticeVectors
0.50000 0.500000 0.500000
0.50000 -0.500000 0.500000
0.50000 0.500000 -0.500000
%endblock LatticeVectors
KgridCutoff 15. Ang
%block BandLines
1 0.00000 0.000000 0.000000 \Gamma
40 2.00000 0.000000 0.000000 H
28 1.00000 1.000000 0.000000 N
40 2.00000 0.000000 0.000000 H
28 1.00000 1.000000 0.000000 N
28 0.00000 0.000000 0.000000 \Gamma
34 1.00000 1.000000 1.000000 P
%endblock BandLines
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized true # Logical parameters are: yes or no
MeshCutoff 150. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 40 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 3
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
# MD options
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 0 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
# Atomic coordinates
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000000000000 0.000000000000 0.000000000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
LDAU.FirstIteration .false.
LDAU.PopTol 5.0d-4
LDAU.ThresholdTol 1.0d-2
LDAU.ProjectorGenerationMethod 2
%block LDAU.proj
Fe 1 # number of shells of projectors
n=3 2 # n, l
2.00 0.0000 # U(eV), J(eV)
0.000 0.0000 # rc, \omega
%endblock LDAU.proj
Please give me some comments, any suggestion will be appriciated! Thank you
very much!
Best wishes,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: [email protected]
