A question about DOSs of Si & Al

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A question about DOSs of Si & Al

Date: 2008/06/14 08:32
Name: Yonghong Zhao <yongh_zhao518@163.com>: Dear T.Ozaki,

=========I have found my faults. It's because I have use a non-primitive cell, and there are more states. When I use the primitive cell to plot DOSs, everything goes right. Thank you very much.
=========
I'm sorry to trouble you again. When I try to calculate the DOSs of Al, I found a unphysical discontinuity of DOS about 8.5 eV below the Fermi level. Also I get the discontinuity in the DOS of Si about 11 eV below the Fermi level. For AlP, Their also is the discontinuity. Next I give my 'Al.dat' file and 'Al.inp' file for ADPACK.
-------------------------------------------------------------------------------------------
============================Al.dat=========================
-------------------------------------------------------------------------------------------
Species.Number 1
<Definition.of.Atomic.Species
Al Al-s1p1d1 Al
Definition.of.Atomic.Species>
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Al 0.00000000 0.00000000 0.00000000 2.0 1.0
2 Al 0.50000000 0.50000000 0.00000000 2.0 1.0
3 Al 0.50000000 0.00000000 0.50000000 2.0 1.0
4 Al 0.00000000 0.50000000 0.50000000 2.0 1.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
4.04 0.00 0.00
0.00 4.04 0.00
0.00 0.00 4.04
Atoms.UnitVectors>

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization Off # On|Off
scf.SpinOrbit.Coupling OFF
scf.partialCoreCorrection Off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 250.0 # default=150 (Ry)
#scf.Ngrid 32 32 32
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 8 8 8 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.30 # 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 13 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600(Ry)
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1

Dos.fileout on # on|off, default=off
Dos.Erange -16.0 5.0 # default = -20 20
Dos.Kgrid 20 20 20 # default = Kgrid1 Kgrid2 Kgrid3
-------------------------------------------------------------------------------------------

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Re: A question about DOSs of Si & Al ( No.1 )

Date: 2008/06/12 22:35
Name: Yonghong Zhao <yongh_zhao518@163.com>

==================================Al.inp===============================================
eq.type dirac # sch|sdirac|dirac
calc.type vps # ALL|VPS|PAO
xc.type gga # LDA|GGA

AtomSpecies 13
max.ocupied.N 3
total.electron 13.0
valence.electron 3.0
<ocupied.electrons
1 2.0
2 2.0 6.0
3 2.0 1.0 0.0
ocupied.electrons>

grid.xmin -7.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 2.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 9000 # default=4000
grid.num.output 2000 # default=2000

scf.maxIter 40 # default=40
scf.Mixing.Type Simple # Simple|GR-Pulay
scf.Init.Mixing.Weight 0.10 # default=0.300
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.800 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-9 # default=1.0e-9

vps.type TM # BHS|TM
number.vps 3
<pseudo.NandL
0 3 0 2.00
1 3 1 2.80
2 3 2 1.30
pseudo.NandL>
Blochl.projector.num 2 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 1 # default=0
local.cutoff 1.20 # default=smallest_cutoff_vps
local.origin.ratio 4.00 # default=3.0
log.deri.RadF.calc off # ON|OFF
log.deri.MinE -3.0 # default=-3.0 (Hartree)
log.deri.MaxE 3.0 # default= 2.0 (Hartree)
log.deri.num 50 # default=50
<log.deri.R
0 2.5 2.5
1 2.5 2.5
2 2.5 2.5
log.deri.R>
ghost.check off # ON|OFF

charge.pcc.calc on # ON|OFF
pcc.ratio 0.1 # default=1.0
pcc.ratio.origin 1.0 # default=6.0

maxL.pao 3 # default=2
num.pao 5 # default=7
radial.cutoff.pao 4.5 # default=5.0 (Bohr)
height.of.wall 20000.0 # default=4000.0 (Hartree)
rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE -3.000 # default=-3.000 (Hartree)
search.UpperE 20.000 # default=20.000 (Hartree)
num.of.partition 1200 # default=300
matching.point.ratio 0.67 # default=0.67

Re: A question about DOSs of Si & Al ( No.2 )

Date: 2008/06/12 22:52
Name: Yonghong Zhao <yongh_zhao518@163.com>

Because I get the discontinuity in DOSs of several cases. I think there maybe some general faults in my calculation. If possible, I want to give you my figure of DOSs.
Thank you very much for any of your help.

Best wishes,

Yonghong Zhao

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