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Dear all,

It seems that vasp can get the polarization by two ways: one is berry phase, the other is calculating the dipole moment of a cell.

I always can not understand the Dipole tag well. It correct the energy by considering the monopole/dipole and quadrupole. In the OUTCAR file, it gives the dipole moment. However, its value does not seem correct.

For the berry phase, an error always occurs in the OUTCAR:

Error in subroutine BERRY: did not find all determinants

Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0

Sometimes, modifying the k points can avoid this error.

Does anyone encounter this error?

Thank you in advance.

Best wishes

the main reason for that error is that the system is not insulating (ie the number of occupied bands is not the same for all k-points), which is a prerequisite requirement for the calculation of the Berry phases (as pointed out in the online manual)
the reasons for that mainly may be:
-- the electronic structure of cell you calculate REALLY has no gap at the
Fermi level
-- the system is not at its equilibrium geometry (high pressure)

Thank you.

I also encounter the same error when I calculate the
polarization of the well-known semiconducting GaN:
Error in subroutine BERRY: did not find all determinants

Matrix CMK is not an nxn matrix for
ISTR = 1 j = 0

What is the problem and how to solve it?
Thanks a lot.