Quoting Marcos Verissimo Alves <[EMAIL PROTECTED]>:
Questions that come up on previous messages, also... :) What are the
parameters you are using for your calculation?
Cheers,
Marcos
Dear Marcos,
here follows my input file as well as the basis used for the calculation.
#
# General system descriptors
#
SystemName BFO
SystemLabel BFO
NumberOfAtoms 30
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 83 Bi
2 26 Fe
3 8 O
%endblock ChemicalSpeciesLabel
#
# Basis definition
#
PAO.EnergyShift 0.01 Ry
PAO.BasisType split
block PAO.Basis < basis.fdf
%block PS.lmax
Bi 3
Fe 3
O 3
%endblock PS.lmax
#
# Lattice, coordinates, k-sampling
#
LatticeConstant 5.517471 Ang
%block LatticeVectors
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 3.20
%endblock LatticeVectors
AtomicCoordinatesFormat Bohr
%block AtomicCoordinatesAndAtomicSpecies
0.00000 0.00000 0.00000 1
5.21326 5.21326 0.00000 1
0.00000 0.00000 7.40297 1
5.21326 5.21326 7.40297 1
0.00000 0.00000 14.80550 1
5.21326 5.21326 14.80550 1
0.00000 5.21326 3.70126 2
0.00000 5.21326 11.10424 2
5.21326 0.00000 3.70126 2
5.21326 0.00000 11.10424 2
0.00000 5.21326 18.50676 2
5.21326 0.00000 18.50676 2
0.00000 5.21326 0.00000 3
5.21326 0.00000 0.00000 3
0.00000 5.21326 7.40297 3
5.21326 0.00000 7.40297 3
2.60663 2.60663 3.70126 3
7.81988 7.81988 3.70126 3
2.60663 7.81988 3.70126 3
7.81988 2.60663 3.70126 3
2.60663 2.60663 11.10424 3
7.81988 7.81988 11.10424 3
2.60663 7.81988 11.10424 3
7.81988 2.60663 11.10424 3
0.00000 5.21326 14.80550 3
5.21326 0.00000 14.80550 3
2.60663 2.60663 18.50676 3
7.81988 7.81988 18.50676 3
2.60663 7.81988 18.50676 3
7.81988 2.60663 18.50676 3
%endblock AtomicCoordinatesAndAtomicSpecies
# Magnetism
FixSpin .true.
TotalSpin 0.0
NonCollinearSpin .false.
%block DM.InitSpin
7 + # Atom index, spin, theta, phi (deg)
8 -
9 -
10 +
11 +
12 -
%endblock DM.InitSpin
%block kgrid_Monkhorst_Pack
4 0 0 0.0
0 4 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
#
# DFT, Grid, SCF
#
XC.Functional LDA
XC.Authors CA # CA = Ceperley-Alder
SpinPolarized .true.
MeshCutoff 200 Ry
Diag.DivideAndConquer .false.
#note: this one has been added after the message:
#Failure to converge standard eigenproblem Stopping Program from Node: 0
DM.MixingWeight 0.1000 # New DM amount for next SCF cycle
DM.Tolerance 1.d-5 # Tolerance in maximum difference
# between input and output DM
DM.NumberPulay 3
#DM.NumberKick 21
#DM.KickMixingWeight 0.200
MaxSCFIterations 150
#
# Eigenvalue problem: order-N or diagonalization
#
SolutionMethod diagon
ElectronicTemperature 300 K
#
# Molecular dynamics and relaxations
#
MD.TypeOfRun CG # Type of dynamics:
# - CG
# - Verlet
# - Nose
# - Parrinello-Rahman
# - Nose-Parrinello-Rahman
# - Anneal
# - FC
MD.VariableCell .false. # The lattice is relaxed together with
# the atomic coordinates?
MD.NumCGsteps 300 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.5 Bohr # Maximum atomic displacement
# in one CG step
MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
# atomic force
MD.MaxStressTol 0.0005 eV/Ang**3
#
# Output options
#
LongOutput .false.
WriteCoorStep .true.
WriteForces .true.
WriteMullikenPop 0 # Write Mulliken Population Analysis
# - 0 = None
# - 1 = atomic and orbital charges
# - 2 = 1 + atomic overlap population
# - 3 = 2 + orbital overlap population
WriteCoorXmol .true.
WriteMDCoorXmol .false.
WriteMDhistory .false.
WriteEigenvalues .true.
AllocReportLevel 2 # Sets the level of the allocation report
# - 0 = No report at all (default)
# - 1 = Only total memory peak
and where
# it ocurred
# - 2 = detailed report printed only
# at normal program termination
# - 3 = detailed report printed at
# every new memory peak
# - 4 = print every individual
# (re)allocation or deallocation
#
# Options for saving/reading information
#
DM.UseSaveDM .false. # Use DM Continuation files
MD.UseSaveXV .false. # Use stored positions and velocities
MD.UseSaveCG .false. # Use CG history information
SaveRho .false. # Write valence pseudocharge at the mesh
SaveDeltaRho .false. # Write RHOscf-RHOatm at the mesh
SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh
SaveTotalPotential .false. # Write the total pot. at the mesh
#WriteSiestaDim .false. # Write minimum dim to siesta.h and stop
WriteDenchar .false. # Write information for DENCHAR
My basis and pseudopotentials include semicore electrons for Bi and Fe
and perfectly work
for bulk R3c BiFeO3:
PAO.BasisType split
%block PAO.Basis
Bi 4
n=5 2 2 P 1
0.000 0.000
1.000 1.000
n=6 0 2 P 1
0.000 0.000
1.000 1.000
n=6 1 2 P 1
0.000 0.000
1.000 1.000
n=7 0 1
0.000
1.000
Fe 4
n=3 1 2 P 1
0.000 0.000
1.000 1.000
n=4 0 2 P 1
0.000 0.000
1.000 1.000
n=3 2 2 P 1
0.000 0.000
1.000 1.000
n=4 1 1
0.000
1.000
O 2
n=2 0 2
0.000 0.000
1.000 1.000
n=2 1 2 P 1
0.000 0.000
1.000 1.000
%endblock PAO.Basis
