回复： 回复： 回复： Some questions for “fix qeq/reax” command

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1

Dear Metin,
No matter how big is the simulation box, It also tell me the WARNING “Fix qeq/reax CG convergence failed” , I doubt the fix qeq/reax didn‘t suit other force field except the ReaxFF .
I think the box is big enough , but the WARNING “Fix qeq/reax CG convergence failed” didn’t disappear?

#########dat#######
3360 atoms
2 atom types

-0.258000 35.914001 xlo xhi
-0.472000 33.506001 ylo yhi
-0.817501 31.877499 zlo zhi

Masses
1 15.999400 # O
2 65.408997 # Zn

Thank you,
shuaiwei wang

2

Shuaiwei,

Could you please send me your input files so that I can replicate the problem and look deeper into it? Right now I am at a conference, but some time next week, I should be able to look at it.

Thanks,
Metin