<p style="margin: 0cm 0cm 0.0001pt; text-align: justify; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span lang="EN-US" style="font-size: 10.5pt; font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);">Dear all teachers! </span><span lang="EN-US" style="font-size: 10.5pt; font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);"></span></p>

<p style="margin: 0cm 0cm 0.0001pt; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; box-sizing: border-box; white-space-collapse: preserve-breaks;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span lang="EN-US" style="font-size: 10.5pt; font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);">I want to optimize the structure so that two Er³⁺ are adsorbed in the coordination cavity of g-C₃N₄. </span><span style="box-sizing: border-box;"><span style="box-sizing: border-box;">The spin multiplicity is set to 7 because I think Nalpha-Nbeta+1 is 7 (f11 orbital, three single electrons). </span></span></span></span><span lang="EN-US" style="font-size: 10.5pt; font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);"></span></p>

<p style="margin: 0cm 0cm 0.0001pt; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; box-sizing: border-box; white-space-collapse: preserve-breaks;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span lang="EN-US" style="font-size: 10.5pt; font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);">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).</span><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"> 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.</span></span></span></span></p><p style="margin: 0cm 0cm 0.0001pt; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; box-sizing: border-box; white-space-collapse: preserve-breaks;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><img alt="Figure 1.jpg" width="323px" height="77px" src="cid:dd184cae-45cb-49cd-97af-2fc27fabf542" /><br /></span></span></span></span></p>

<p style="margin: 0cm 0cm 0.0001pt; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; box-sizing: border-box; white-space-collapse: preserve-breaks;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span lang="EN-US" style="font-size: 10.5pt; font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);">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).</span><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"> I also provided a structure file, thank you teachers!</span></span></span></span></p><p style="margin: 0cm 0cm 0.0001pt; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; box-sizing: border-box; white-space-collapse: preserve-breaks;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"><img alt="Figure 2.jpg" width="256px" height="138px" src="cid:80566f7d-1a49-47f3-bc5b-ebd75db0b3cf" /><br /></span></span></span></span></p><p style="margin: 0cm 0cm 0.0001pt; line-height: 15.75pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; box-sizing: border-box; white-space-collapse: preserve-breaks;"><span lang="EN-US" style="font-family: "Segoe UI", sans-serif; color: rgb(42, 43, 46);">I used the input file generated by multiwfn (see attached file, 2.inp), the input file is attached.</span><span style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"></span><span style="box-sizing: border-box;"><span style="box-sizing: border-box;"> I am really ignorant, do not know </span></span>where the setting is a little problem, please teachers give guidance!</p><p><span lang="EN-US"></span></p>

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