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Charge density distribution from the bottom conduction band and top valence band
Date: 2021/06/26 11:32
Name: Z

Dear anyone,

Hi,I want to get the charge density distribution from the bottom conduction band and top valence band, how can I do it? Thanks for any assistance.

Best regards,
Z
メンテ
Page: [1]

Re: Charge density distribution from the bottom conduction band and top valence band ( No.1 )
Date: 2021/06/26 19:11
Name: T. Ozaki

Hi,

By definition, there is no states in between the bottom conduction band and top valence band, resulting in zero charge density distribution.

Regards,

TO
メンテ
Re: Charge density distribution from the bottom conduction band and top valence band ( No.2 )
Date: 2021/06/27 01:08
Name: Z

Dear T. Ozaki,

I want to resource the effect of top valence band contribution and bottom conduction band contribution respectively on the electronic structure, not between the bottom conduction band and top valence band.I'm so sorry that I didn't express clearly.

Regards,
Z
メンテ
Re: Charge density distribution from the bottom conduction band and top valence band ( No.3 )
Date: 2021/06/27 11:38
Name: T. Ozaki

Hi,

One can know which k-point is relevant to the bottom of conduction band or the top of valance band from the band structure,
and obtain the crystal orbitals at the corresponding k-point by outputting the cube files (real and imaginary components).
Then from the cube files, one can get the charge density distribution with a small code which reads the cube files and takes the square
at each spatial point.

Another way is to use the way explained at
http://www.openmx-square.org/openmx_man3.9/node163.html
By properly setting "partial.charge.energy.window" relative to the chemical potential, one can get the charge density distribution
contributed from the bottom of conduction band or the top of valance band.

Regards,

TO
メンテ
Re: Charge density distribution from the bottom conduction band and top valence band ( No.4 )
Date: 2021/07/17 15:22
Name: Z

Dear T. Ozaki,

I took a test and got an error:

--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 27 with PID 0 on node cu08 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------


My input file is as follows:

--------------------------------------------------------------------------
#
# This was generated by OpenMX Viewer

System.CurrrentDirectory ./
System.Name ws2_AA
level.of.stdout 1
level.of.fileout 1

DATA.PATH /home/kaigehu_wlxy/DFT_DATA19

Species.Number 2
<Definition.of.Atomic.Species
S S7.0-s2p2d1f1 S_PBE19
W W7.0-s3p2d2f1 W_PBE19
Definition.of.Atomic.Species>

Atoms.Number 3
Atoms.SpeciesAndCoodinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 W -0.0000016 1.8421703 2.5000000 6.0 6.0
2 S 1.5953671 0.9210838 4.0000000 3.0 3.0
3 S 1.5953671 0.9210838 1.0000000 3.0 3.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
3.1907310 0.0000000 0.0000000
-1.5953655 2.7632541 0.0000000
0.0000000 0.0000000 6.5800000
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization off
scf.ElectronicTemperature 300.0
scf.energycutoff 220.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 6 6 3
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.1
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.30
scf.Mixing.History 10
scf.Mixing.StartPulay 5
scf.criterion 1.0e-8

MD.Type nomd
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.Opt.EveryDIIS 1000 # default=200
MD.maxIter 100 # default=1
MD.TimeStep 1.0
MD.Opt.criterion 1.0e-4 # default=0.0003 (Hartree/Bohr)

Band.dispersion off # on|off, default=off
Band.Nkpath 7
<Band.kpath
25 0.00000 0.00000 0.00000 0.50000 0.00000 0.00000 G M
25 0.50000 0.00000 0.00000 0.33333 0.33333 0.00000 M K
25 0.33333 0.33333 0.00000 0.00000 0.00000 0.00000 K G
25 0.00000 0.00000 0.00000 0.00000 0.00000 0.50000 G A
25 0.00000 0.00000 0.50000 0.50000 0.00000 0.50000 A L
25 0.50000 0.00000 0.50000 0.33333 0.33333 0.50000 L H
25 0.33333 0.33333 0.50000 0.00000 0.00000 0.50000 H A
Band.kpath>

#
## DOS
Dos.fileout on
Dos.Erange -5.0 5.0
Dos.Kgrid 6 6 3
#

partial.charge on # on|off, default=off
partial.charge.energy.window 3.0 # in eV
--------------------------------------------------------------------------


And the **.std terminates here:

--------------------------------------------------------------------------
<Band_DFT_Dosout>
KGrids1: 0.000001 0.166668 0.333334 0.500001 0.666668 0.833334
KGrids2: -0.000001 0.166666 0.333332 0.499999 0.666666 0.833332
KGrids3: 0.000002 0.333335 0.666669
iemin and iemax= 1 66
write eigenvalues
write eigenvectors
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
<MD= 1> Force calculation
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
<MD= 1> Force calculation
<MD= 1> Force calculation
Force calculation #1
Force calculation #2
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
Force calculation #1
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
Force calculation #1
cannot open a file ./ws2_AA.Dos.vec0
cannot open a file ./ws2_AA.Dos.vec0
<MD= 1> Force calculation
<MD= 1> Force calculation
Force calculation #1
--------------------------------------------------------------------------

Could you give me some guidances?

Best regards,
Z
メンテ
Re: Charge density distribution from the bottom conduction band and top valence band ( No.5 )
Date: 2021/07/20 10:51
Name: T. Ozaki

Hi,

I could normally finished the calculation with your input file.
I guess that there must be a some problem in your disk system.

Regards,

TO
メンテ

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