[CP2K-user] [CP2K:19234] Input file setup and convergence problem of lanthanide metal ions adsorbed to g-C3N4 cavity

[Pengyan Li]

Dear all teachers! 

I want to optimize the structure so that two Er3+ are adsorbed in the 
coordination cavity of g-C3N4. The spin multiplicity is set to 7 because I 
think Nalpha-Nbeta+1 is 7 (f11 orbital, three single electrons). 

As a two-dimensional material, the extension in space is set to the XY 
direction and the k point is set to 3, 3, 1, but the program will show the 
following warning (Figure 1). If you cancel the K-point setting, the prompt 
will be eliminated. It is not known if the K-point setting conflicts with 
the spin multiplicity setting.

[image: Figure 1.jpg]

In addition, I have tried input files with spin multiple weights equal to 
1,3,7 and net charge of 6, all of which can run normally, but they do not 
converge after 128 cycles, even when running up to the upper limit of 500 
cycles. I would like to ask teachers if there is any structural problems in 
the modeling of my system (Figure 2). I also provided a structure file, 
thank you teachers!

[image: Figure 2.jpg]

I used the input file generated by multiwfn (see attached file, 2.inp), the 
input file is attached. I am really ignorant, do not know where the setting 
is a little problem, please teachers give guidance!

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