Hi, all,
When I chose the method OrderN to calculate a small system, single-cell formed a metal wire, however, I got the following prompt:
Ordern: enum= 99.000
cspa: ERROR: Wrong total charge; odd charge: 0.0000E+000
ERROR: Charge must be EVEN to use Order-N option.
In my calculation, a single-cell has 9 atoms, and each atom has 11 valence electrons.
So that it means I must design a system with even number of electron. Am I right?
If it is true, I must use a multi-cell for my case.
I am looking forward to hearing from you.
Regards,
David, Changyong XIAO
