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Hi,

I am running LDA + U calculations for the first time and have a question regarding the choice of LDAUPRINT parameter. When choosing LDAUPRINT = 1 or 2, I am wondering what the purpose of the additional potential matrix written with LDAUPRINT = 2 is and whether or not including it affects the accuracy of the energy calculation.

Thanks!

Hi rmz4ed,

The LDAUPRINT tag does not affect the calculation itself. It sets the output to verbose so that the on-site density matrix is written to the OUTCAR file in case LDAUPRINT=2.

On the other hand, the on-site density matrix affects the total energy depending on the combination with the LDAUTYPE tag. You can find details about this in the documentation of the LDAUTYPE tag and in the references therein.

Best regards,
Marie-Therese