Bug: Eigenvalues are too large! in mGGA SCF

[QuantumMisaka]

Describe the bug

When doing ABACUS SCF using mGGA like:

• RTPSS: MGGA_X_RTPSS+MGGA_C_REVTPSS
• RPPSCAN: MGGA_X_RPPSCAN+MGGA_C_RPPSCAN

There will be problem:

 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
                         NOTICE                           
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 Eigenvalues are too large!
 CHECK IN FILE : OUT.clean/warning.log
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
                         NOTICE                           
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

While the ETOT in SCF being a large positive number, showing an unstable SCF process.

RPPSCAN.tar.gz RTPSS.tar.gz

Expected behavior

mGGA should run properly in these case. In fact, R2SCAN runs normally.

To Reproduce

Run in example with normal v2.0 or v2.1 LCAO and SG15 PP

Environment

ABACUS: 3.7.1 58126a8e6 Compiler: Intel Toolchain by oneAPI 2023 ORB: v2.0 and v2.1(dev) can both reproduce this problem

Additional Context

No response

Task list for Issue attackers (only for developers)

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