Dear all, I am facing an unexpected Problem. I am about to calculate the phononspectra for HgI2 (6 Atoms in Unitcell). In order to get the right Lo-To-Splitting I let siesta calculate the Borncharge as well. I tried the calculation within the Unitcell seriell everything looked just fine. Yesterday I started the same Calculation with a supercell of 27 unitcells (162 Atoms) paralell. The Calculation stopped with: siesta: Calculating Polarization
Doeas anyone has an Idea whats wrong or how to work around the problem? Thanks, Best Lydia Nemec -- Lydia Nemec ======================================================= Sector of Biological and Soft Systems Department of Physics, University of Cambridge Cavendish Laboratory J J Thomson Avenue, Cambridge CB3 0HE, UK Tel. 0044(01223)3-37357 Email: [email protected] ------------------------------------------------------- Institute for Theoretical Physics University Regensburg 93040 Regensburg, Germany =======================================================
HgI2.fdf
Description: application/vnd.fdf
