Dear Siesta 3.0 beta users! Thank you for you time. I have three simple (hope that) questions about processing SIESTA.
1) how to fix the coordinates of atoms that I choose relaxing the rest part of my system? I used %block GeometryConstraints position # of atom which position I want to be fixed %endblock GeometryConstraints to control coordinates of atoms to be fixed. BUT AT THE END OF RELAXATION PROCEDURE final coordinates ARE CHANGED. Why? How to overcome this problem? 2)I run SIESTA jobs at remote cluster with limited time of each job. If the granted time elapsed before the calculations are finished how can I restart the same job (using something like check file in Gaussian) without running it from the very begging? Is there any specific file containing that information, and how to restart it (I mean, the particular command etc.)? 3)I want to study interaction between neutral lattice and ions. Is there any way (besides that mentioned in manual) to do that associating the charge with ions (but not with the whole system)? If not, how to interpret the results? If I have, for example, Na(+) should I look for a specific pseudopotential for that particle or pseudopotential for neutral Na is enough? Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago
