Dear Lydia, Did your calculation really stop at this point or was it still running in the queue? Born charges calculations are really slow, especially when a system is large like yours. So, when the output file says siesta: Calculating polarization and nothing is happening for a while, the calculation is probably still running and calculating the polarisation. In my experience of Born charge calculations in a large system (188 atoms), calculating polarisation for each displacement of an atom took around 5 hours on 48 processors (so almost 15 hours to get Born charges for one atom). You can try to use more processors. We had to reduce the system size.
Best regards, Natalia Dr Natalia Martsinovich Department of Physics King's College London Strand, London WC2R 2LS ________________________________________ From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [[email protected]] On Behalf Of Lydia Nemec [[email protected]] Sent: 15 January 2009 09:50 To: [email protected] Subject: [SIESTA-L] BornCharge, PolarizationGrid, Parallel 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 =======================================================
