Effect of "Temp. Setting." on DOS |
- Date: 2007/07/25 15:03
- Name: Jooya
<h_zolfaghari2001@yahoo.com>
- Hello,
I am working on the superconductive carbon nanotubes (CNT).
I changed the “Electronic Temperature” to consider its effect on the electronic behavior of the CNT, i.e. superconductivity.
But all the obtained band structures density of states (DOS) at 5,10,15,20,30,300 K are same!
I was wondering if I could have your kind advice in this regard.
The corresponding input comes below.
Thank you very much for your time and consideration in advance,
Sincerely,
Jooya
-----------------------------------------------------------------------------------------------
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
C C4.5-s3p3d2 C_TM_PCC
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C -1.420000 0.000000 -1.565800 2.0 2.0
2 C -0.710000 1.107200 -1.107200 2.0 2.0
3 C -1.420000 1.565800 0.000000 2.0 2.0
4 C -0.710000 1.107200 1.107200 2.0 2.0
5 C -1.420000 0.000000 1.565800 2.0 2.0
6 C -0.710000 -1.107200 1.107200 2.0 2.0
7 C -1.420000 -1.565800 0.000000 2.0 2.0
8 C -0.710000 -1.107200 -1.107200 2.0 2.0
9 C 0.710000 1.107200 -1.107200 2.0 2.0
10 C 1.420000 1.565800 0.000000 2.0 2.0
11 C 0.710000 1.107200 1.107200 2.0 2.0
12 C 1.420000 0.000000 1.565800 2.0 2.0
13 C 0.710000 -1.107200 1.107200 2.0 2.0
14 C 1.420000 -1.565800 0.000000 2.0 2.0
15 C 0.710000 -1.107200 -1.107200 2.0 2.0
16 C 1.420000 0.000000 -1.565800 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
5.5738 0.0000 0.0000
0.0000 5.5738 0.0000
0.0000 0.0000 5.5738
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.partialCoreCorrection Off # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K) *** Changed***
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 5 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 6 6 6 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2200.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method Restricted # 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 on # 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
#
# restart using *.rst
#
scf.restart off # on|off, default=off
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.25 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
Band.Nkpath 1
<Band.kpath
50 0.0 0.0 0.0 0.0 0.0 1.0 g X
Band.kpath>
#
# MO output
#
MO.fileout on # 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 -20.0 20.0 # default = -20 (eV) 20 (eV)
Dos.Kgrid 1 1 20 # default = Kgrid1 Kgrid2 Kgrid3
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Re: Effect of "Temp. Setting." on DOS