Top Page > Browsing
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)
Date: 2017/05/14 15:52
Name: AM

Dear all

band structure calculations shows 1.5 eV gap but DOS doesn't show any gap. what is the reason?!
メンテ
Page: [1]

Re: Significant mismatch between the bandgap values computed by bandstructure and Dos ( No.1 )
Date: 2017/05/09 04:11
Name: Artem Pulkin

Maybe your path for the band structure in k-space misses the band gap location?
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos ( No.2 )
Date: 2017/05/09 17:17
Name: AM

Dr. Artem Pulkin

band structure shows gap true.

the problem is with DOS (no gap!)
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) ( No.3 )
Date: 2017/05/18 11:26
Name: T. Ozaki

Hi,

As Artem pointed already, I wonder that you need
to explore other k-paths.

Regards,

TO
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) ( No.4 )
Date: 2017/05/20 06:18
Name: AM

Prof. Ozaki,
I calculated the same structure and same K-path with quantum espresso and i got 1.4 eV gap in DOS, which is true. but no gap with openmx calculation.
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) ( No.5 )
Date: 2017/05/20 08:26
Name: T. Ozaki

Hi,

Could you show us your input file?

Regards,

TO
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) ( No.6 )
Date: 2017/05/21 02:41
Name: AM

Hi Prof. Ozaki,

I sent my input file with its DOS&BAND figure to your email.

With Thanks & Regards.
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) ( No.7 )
Date: 2017/05/26 17:48
Name: AM

Hi Prof. Ozaki,

Did you see my input file which i sent to your email?
what can be the solution of this problem?

Thanks in advance.
メンテ
Re: Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) ( No.8 )
Date: 2017/05/28 12:05
Name: T. Ozaki

Hi,

As we already pointed out, your paths are not enough to explore the band dispersion.
Using the following 'Band.kpath', I could see that there is no gap in the band dispersion.

Band.Nkpath 6
<Band.kpath
60 0.00000000000 0.00000000000 0.0000000000 0.33333333333 0.66667 0.0000000000 G K1
50 0.33333333333 0.66667 0.0000000000 0.0000000000 0.500000000000 0.0000000000 K1 M1
60 0.0000000000 0.500000000000 0.0000000000 0.00000000000 0.00000000000 0.0000000000 M1 G
60 0.00000000000 0.00000000000 0.0000000000 0.66667 0.33333333333 0.0000000000 G K2
50 0.66667 0.33333333333 0.0000000000 0.500000000000 0.0000000000 0.0000000000 K2 M2
60 0.500000000000 0.0000000000 0.0000000000 0.00000000000 0.00000000000 0.0000000000 M2 G
Band.kpath>


Regards,

TO
メンテ

Page: [1]

Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie