[CP2K-user] charged slab calculation: how to modify the valence electron number?

Canglang Yao yaoca... at gmail.com
Tue Sep 24 21:29:32 UTC 2019

Dear CP2K users and developers:
I want to charge my vacuum slab model. In order to avoid the charge 
spreading over the slab, I use the distributed doping method by modifying 
the nucleus and valence electron number of elements. For 71 Pb atoms, I 
need 1/71 increase of the nucleus and electron number to introduce an 
additional charge. No problem with nucleus number with "CORE_CORRECTION", 
the electron number, however, cannot be changed even if I modify that in 
GTH_POTENTIAL file. I guess the code does not support a float type of 
electron number, but not sure with that. Can you give any suggestions for 
the charged slab calculation?
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