unreasonable potential energy surface of NiMnTi by LCAO - Githubissues

deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

http://abacus.ustc.edu.cn

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unreasonable potential energy surface of NiMnTi by LCAO #4957

Closed pxlxingliang closed 2 weeks ago

pxlxingliang commented 2 months ago

Describe the bug

I try to do the finite difference force test on NiMnTi with nspin=4 noncollinear, and the position of Ni is moved along X axis with 0.01 bohr each step. As shown in below blue line, the energy of the center point is abnormal high. f2ff0fa16e89c7179c8888bf1fcc4019_c8ce21e4-2c5e-4968-8cf7-e788c20e147a

The PES of nspin2 is also abnormal: e9a3c020201640544fb3efd218795d27_dbd655c9-2c90-42ba-8bde-0bf00829cf25

While the PES of PW seems reasonable: nspin2: a434e500e22a3cbb6f05a01e3202eec1_bc742519-7aa4-4fa1-b0fa-2d9554fb5caa

nspin4: 747d0ac2d4c06dfedecb305ba4cb1f8d_de8f7436-1eb1-4d19-b257-89209ca52493

Expected behavior

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To Reproduce

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Environment

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Additional Context

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WHUweiqingzhou commented 2 months ago

plz try to increase ecutwfc @pxlxingliang