Dear SIESTA users, I have a question about the dipolar correction available in the SIESTA 3.0-b version. I've used the following keyword in my input
SlabDipoleCorrection .true. The calculation ended correctly and I obtained the corresponding .RHO and .VH files. Now I'm trying to compute charge density and electrostatic potential profiles of my system using Macroave. I work well for the charge density but crashed for the potential as I obtained following lines in the .PAV files : 0.000000000000 -nan 7907068.000000000000 -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan ******************** -nan (...) Does anybody know where the problem comes from ? Thank in advances, David "Pocket" Cornil PhD Student - FNRS Research Fellow Laboratory for Chemistry of Novel Materials (CMN) University of Mons 20 Place du Parc 7000 Mons BELGIUM
