[CP2K-user] Generate the GTH pseudopotential by ATOM
ningz... at gmail.com
ningz... at gmail.com
Wed Dec 12 01:19:07 UTC 2018
Hello,
I need to generate the GTH pseudopotential and hope to use ATOM code in
CP2K. But I find it is a little hard for me. The only thing I can do is
just changing the initial guess of pseudopotential parameters. But there
are so many parameters in GTH pseudopotential. The optimized
pseudopotential changes slightly compared with initial guess. Can anyone
tell me how to generate the GTH pseudopotential correctly by ATOM? I will
be very appreciated!
Best regards,
Zhi
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