 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?
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| 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!)
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| 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
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| 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.
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| 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
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| 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.
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| 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.
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| 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
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Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)