Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >>

Indeed, the system is small. Cheers, -Salvador From: siesta-l-requ...@uam.es on behalf of I. Camps Sent: Monday, December 3, 2018 10:08:31 AM To: siesta-l@uam.es Subject: Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems BN+Ni >> Salvador, The syste

[SIESTA-L] Total energy of my supercell was calculated to be lower than that of the optimized unit cell.

Dear users.I'm trying to calculate the energy of stacking fault energy of wurtzite GaN. I firstly have optimized the unit cell of GaN. I changed the volumes of a unit cell from 98 to 110% using an experimental value and applied siesta calculation with lattice parameters o