KIND Error

[Daniel Burns]

Hello,

I notice that most of the topics on this forum are regarding much more complex issues - BUT - I need some help with the basics.

I'm getting:

Unknown element for KIND <MG2+MG2+C>

I don't see anywhere in my coordinate or topology file any mention of "MG2+"

I have MG in those files and in my cp2k input I have:

 &KIND MG

      ELEMENT Mg

    &END KIND

and

 &QM_KIND Mg

      MM_INDEX 9723

    &END QM_KIND

Why am I getting an error referencing MG2+ and why does it look like it's concatenated with another MG and a C?

Thank you,

Dan

[Matt W]

At a guess, I would think weird kind comes from you coordinate input file? Is there an atomic type MG2+ there?

Matt

[Daniel Burns]

Hi Matt,

Thanks - I wasn't paying attention to case sensitivity when searching my files in VI.  Found the problem and got it to run.  Now to figure out how to speed up the calculation....

Thanks again.

Dan

--
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/MbkfGqXo4Vw/unsubscribe.
To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1cd3abd1-91f9-4f29-a30f-124560756ed4n%40googlegroups.com.