SCF problem with the same periodic structure |
- Date: 2010/07/21 10:44
- Name: Dinh Loc Duong
<mambom1902@yahoo.com>
- Dear Prof. Ozaki and all users,
I have a strange problem when I calculated the band structure of graphene with 72 atom in a unit cell.
I put the same structure but with different unit vectors. One is convergence, another is not convergence.
These are my input file.
File 1:
#
# SCF calculation of a GNR molecule by the LDA and
# the generalized divide-conquer method
#
#
# File Name
#
System.CurrentDirectory ./ # default=./
System.Name graphene
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p2 C_TM_PCC
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 2.7757966310 11.6946050970 10.2000002160 2.1 1.9
2 C 4.0022033690 12.4013949030 10.1999997840 2.1 1.9
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
2.4608318030 0.0000000000 0.0000000000
1.2304159020 2.1318185910 0.0000000000
0.0000000000 0.0000000000 10.0032812800
Atoms.UnitVectors>
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.partialCoreCorrection Off # On|Off
scf.ElectronicTemperature 10.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 150 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.002 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
#scf.system.charge 3.0
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2200.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 10 # default=5
orbitalOpt.per.MDIter 10000 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 7.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
Band.dispersion off # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 3
<Band.kpath
20 0.5 0.0 0.0 0.0 0.0 0.0 M g
20 0.0 0.0 0.0 0.66656 -0.33328 0.0 g K
20 0.66656 -0.33328 0.5 0.0 0.0 K M
Band.kpath>
#
# restart using *.rst
#
scf.restart off
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 70 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-3 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout off # on|off, default=off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -3.0 3.0 # default = -20 (eV) 20 (eV)
Dos.Kgrid 1 1 20 # default = Kgrid1 Kgrid2 Kgrid3
----------------------------------------------
File 2:
#
# SCF calculation of a GNR molecule by the LDA and
# the generalized divide-conquer method
#
#
# File Name
#
System.CurrentDirectory ./ # default=./
System.Name graphene
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C5.0-s2p2 C_TM_PCC
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 2.7757966310 11.6946050970 10.2000002160 2.1 1.9
2 C 4.0022033690 12.4013949030 10.1999997840 2.1 1.9
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
2.4608318030 0.0000000000 0.0000000000
-1.2304159020 2.1318185910 0.0000000000
0.0000000000 0.0000000000 10.0032812800
Atoms.UnitVectors>
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.partialCoreCorrection Off # On|Off
scf.ElectronicTemperature 10.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 150 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 4 4 1 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.002 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
#scf.system.charge 3.0
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2200.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 10 # default=5
orbitalOpt.per.MDIter 10000 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 7.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
Band.dispersion off # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 3
<Band.kpath
20 0.5 0.0 0.0 0.0 0.0 0.0 M g
20 0.0 0.0 0.0 0.66656 -0.33328 0.0 g K
20 0.66656 -0.33328 0.5 0.0 0.0 K M
Band.kpath>
#
# restart using *.rst
#
scf.restart off
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 70 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-3 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout off # on|off, default=off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
#
# DOS and PDOS
#
Dos.fileout on # on|off, default=off
Dos.Erange -3.0 3.0 # default = -20 (eV) 20 (eV)
Dos.Kgrid 1 1 20 # default = Kgrid1 Kgrid2 Kgrid3
In case of using 2 atoms in unit cell, this problem is not happened.
Please give me instruction to solve this problem.
I appreciate all your helps.
Sincerely,
Dinh Loc Duong
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