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Large error occurs with increasing smearing_sigma with LCAO base, but not in PW base. #1796

@dyzheng

Description

@dyzheng

Describe the bug

Sr_BCC.zip
uWAIEBs6N8

Using cell-relax calculation, the results showed in table above.
lattice constant from LCAO code changes larger than which with PW code.

Expected behavior

Different sigma setting should lead to similar results.

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BugsBugs that only solvable with sufficient knowledge of DFT

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