You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I test the AlH system by running AIMD with LCAO in reconstruction branch.
In the first MD step, everything is OK, but something goes wrong in the second MD step.
It seems that the function build_Nonlocal_mu_new in src_lcao/LCAO_gen_fixedH.cpp has some problems.
To Reproduce
Relevant input files are attached, along with the output I got.
Describe the Bug
I test the AlH system by running AIMD with LCAO in reconstruction branch.
In the first MD step, everything is OK, but something goes wrong in the second MD step.
It seems that the function build_Nonlocal_mu_new in src_lcao/LCAO_gen_fixedH.cpp has some problems.
To Reproduce
Relevant input files are attached, along with the output I got.
Environment
Additional Context
Add any other context about the problem here.
AlH.tar.gz
The text was updated successfully, but these errors were encountered: