[CP2K-user] How to Mix the Orbitals of Neighboring Primitive Cells in Molden Format?

Arshad Mehmood arshadme... at gmail.com
Wed Jul 31 05:55:18 UTC 2019

Dear Developers/Users,
I have been trying to get the full molecular orbitals in MOLDEN format for 
I observed that the output file in .MOLDEN format written by CP2K does not 
include the mix between orbitals of neighboring primitive cells. Due to 
which,  the analytically integrated number of electrons in Molden file are 
largely different from the sum of MOs occupancies.
May be my question is very naive, but I dare to ask. *Is there any method 
to include the contribution of orbitals **of neighboring primitive cells in 
MOLDEN format output file?*
I shall be very much thankful for your reply.

Arshad Mehmood
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