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How to solve the heterojunction band gap is almost 0? #3667

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xyq1234567 opened this issue Sep 9, 2024 · 2 comments
Open

How to solve the heterojunction band gap is almost 0? #3667

xyq1234567 opened this issue Sep 9, 2024 · 2 comments

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@xyq1234567
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Hello! I am currently using CP2K-2022.2 to calculate the XTB properties of a MoS2/SWCNT/WSe2 heterostructure .
1.Using the XTB method, the calculated band gap is almost zero;
2.I tried to solve this issue by using level shift, but the following error occurred:Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL. How can I solve the problem of a nearly zero band gap, and if level shift doesn't work, are there any other adjustment methods in XTB?
Thank you!

Below are the input file, coordinate file, and output file.
xtb.zip
@fstein93
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fstein93 commented Sep 9, 2024

Regarding your second issue: I have checked the routines raised errors/warnings in your output file. CP2K does not make use of them directly suggesting that they are used by routines within MKL. So, I think it is a bug in MKL. What version of MKL are you using? Do you have the possibility do upgrade MKL or check a different BLAS/Lapack/Scalapack distribution?

@xyq1234567
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Regarding your second issue: I have checked the routines raised errors/warnings in your output file. CP2K does not make use of them directly suggesting that they are used by routines within MKL. So, I think it is a bug in MKL. What version of MKL are you using? Do you have the possibility do upgrade MKL or check a different BLAS/Lapack/Scalapack distribution?

Thanks for your answer. I will try to use IMKL2021.3.0.

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@fstein93 @xyq1234567