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nscf calculation starting from wavefunction (LCAO) only not supported yet

Open hongriTianqi opened this issue 2 years ago • 5 comments

Describe the bug

Current Status: Given wfc file, but no chg file, nscf calculation in lcao will start from atomic charge density. The final eigen energies are wrong due to wrong Hamiltonian.

Expected behavior

Given wfc file and occupation, if the sum of all occupation equals total number of electrons, calculate rho from wfc, and then perform nscf.

To Reproduce

No response

Environment

No response

Additional Context

No response

hongriTianqi avatar Sep 15 '22 02:09 hongriTianqi