[QE-users] Doubling of electrostatic potential

[Ruslan Kevorkyants]

Dear all,

I followed the work function calculation example for FCC Al 100 surface. I
wanted to do the same calculation for the same surface of Li. In both
cases, input files (attached) are just the same except for, obviously,
crystal lattice parameters and an atom type. In Al bulk case, the averaged
electrostatic potential (column 3 of avg.dat file) demonstrates one peak.
Strangely, in Li bulk case the potential demonstrates two peaks looking
kind of doubled. Can anybody, pls, tell what could cause that.

Thanks !

Ruslan K.
PostDoc
Quantum AI Lab, HK

Thanks !
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