[CP2K-user] [CP2K:22399] How can I reoptimize pseudo-hydrogen pseudodos/basis sets in CP2K?

'Jun Ye' via cp2k cp2k at googlegroups.com
Mon Aug 17 12:23:16 UTC 2026


I want to set up pseudo-hydrogen in CP2K. I've already looked at previous 
posts on this topic, such as 
https://groups.google.com/g/cp2k/c/n8E8a3u5Ous/m/Wxn_aGKUHAAJ

However, I found that simply setting the CORE_CORRECTION parameter still 
causes intermediate states at the band edges. So I reoptimized the 
pseudo-hydrogen pseudodos, but existing resources (such as 
tests/ATOM/regtest-pseudo and ling_basis_pseudo.pdf) seem to only cover 
optimizing regular atoms, not pseudo atoms. I've tried for a long time, and 
the reoptimized pseudodos still cause intermediate states at the band edges 
after DOS calculations.

Could anyone offer some help? Example files would be even better.

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