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abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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Incorrect total enery output when using tddft #244

Closed ESROAMER closed 1 year ago

ESROAMER commented 1 year ago

Describe the bug

The oscillation of the total enery read from running_md.log is too large to be normal. I found this problem when doing a ground state tddft calculation of H2 molecular.

Expected behavior

Without excitation, the tddft calculation should have simliar result with md calculation. So I compare their result using the same STRU and INPUT file (except keyword "tddft"). 2 1 Although they are close when calculating bond length oscilation, the total energy oscilation in tddft is much more larger than which in md. The result in md are more reliable cause the NVE ensemble (md_type = 0) was used.

To Reproduce

Input file of these two. INPUT.zip

Environment

No response

Additional Context

No response

dyzheng commented 1 year ago

Please upload your screen output with your input files.

dyzheng commented 1 year ago

Which version of ABACUS did you tested? Parameter "tddft 1" is outdated and changed to "esolver_type tddft".

dyzheng commented 1 year ago

The problem is total energy(grep "Energy " in running_md.log) in MD is increasing with TDDFT. image

@lyb9812 please check that.

ESROAMER commented 1 year ago

The version used in the test was v3.0.0, and the problem still exist in v3.0.2. The latest version has not been tested yet.

ESROAMER commented 1 year ago

A more detail input and result files. Test_data.zip

mohanchen commented 1 year ago

For further discussions, we will move to https://github.com/deepmodeling/abacus-develop