[CP2K-user] An error I met when did opt.

[汤羽]

Dear cp2k's developers and users,
     I want to simulate the raman spectrum of NaF-AlF3 molten salt by cp2k. 
I got the initial configuration(.pdb) by packmol ，than i use gromacs 
converted .pdb into .gro (gmx editconf -f .**pdb -o **.gro -c -d 1.0 -bt 
cubic), after this, I use Multiwfn to produce cp2k's input file (cp2k 
input.inp) from .gro file. Before doing NVT, I optimized my initio 
configuration, but unluckily, Imet an error which say as follow picture. 
Could you give me a advice on what may be the reasons and how to solve it? 
Thanks for your generous help. The various input and output files are 
listed as follow. There has another error in "cp2k input.inp"which was 
produced by Multiwfn that 'N' should be 'Na', it maybe a bug of Multiwfn, 
I'm consulting it's developer.[image: 1.PNG]
    Best wishes,
     Tang
   
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