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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非自洽能带计算不输出波函数的bug #321

Open songruipku opened 3 months ago

songruipku commented 3 months ago

Describe the bug

在算能带的时候,第一步自洽计算不设置out_wfc_lcao参数,第二步非自洽时设置out_wfc_lcao = 1,最后OUT文件夹里完全没有波函数输出。

Expected behavior

希望在OUT中能有非自洽的波函数输出。

To Reproduce

No response

Environment

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Additional Context

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