Hi everyone,

I do calculations for Al2O3 with the QEq method in GULP. I want to use the QEq method to determine the charge for Al and O. In the QEq method, the Coulomb interaction is estimated by the Coulomb overlap integral. I hope such Coulomb overlap integral is only used during the determination of the charges. I want to use usual point charge and Wolf sum for the Coulomb interaction during the calculation of the mechanical properties. However, it seems that the qeq keyword results in the application of the Coulomb overlap integral to both the determination of charges and the calculations of mechanical properties. Are there any options to restrict the Coulomb overlap integral in QEq to only the process of determining charges?

Thanks.

JWJ