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Error of the new VNL calculation method #378

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YuLiu98 opened this issue Sep 30, 2021 · 2 comments · Fixed by #387
Closed

Error of the new VNL calculation method #378

YuLiu98 opened this issue Sep 30, 2021 · 2 comments · Fixed by #387
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@wenfei-li @dyzheng
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Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT

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@YuLiu98
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YuLiu98 commented Sep 30, 2021 •
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Describe the Bug

I test the AlH system by running AIMD with LCAO in reconstruction branch.
In the first MD step, everything is OK, but something goes wrong in the second MD step.
It seems that the function build_Nonlocal_mu_new in src_lcao/LCAO_gen_fixedH.cpp has some problems.

To Reproduce

Relevant input files are attached, along with the output I got.

Environment

  • OS: Ubuntu18.04
  • Compiler: Intel oneAPI
  • Optional Dependencies: Intel MKL; FFTW-3.3.8; elpa-2016.05.004

Additional Context

Add any other context about the problem here.
AlH.tar.gz
@YuLiu98 YuLiu98 added the Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT label Sep 30, 2021
@YuLiu98 YuLiu98 closed this as completed Sep 30, 2021
@YuLiu98 YuLiu98 reopened this Sep 30, 2021
@dyzheng
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dyzheng commented Sep 30, 2021

Can you recheck this test case using the branch "newelpa"? I runned this branch and didn't find any error.

@dyzheng
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dyzheng commented Oct 14, 2021

#387 wenfei-li has fixed this bug.

@dyzheng dyzheng closed this as completed Oct 14, 2021
@dyzheng dyzheng linked a pull request Oct 14, 2021 that will close this issue
LCAO nonlocal : fix bug and switch to new method #387
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Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT
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LCAO nonlocal : fix bug and switch to new method wenfei-li/abacus-develop
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@wenfei-li @dyzheng @YuLiu98