On Fri, 18 Apr 2008, Lily Anh wrote: LA> Thanks for your suggestion. LA> I have changed ecutwfc (from 20-50Ry every 5 Ry), ecutrho (200-1200 LA> every 50), k grid. But nothing works. How to change nr1 nr2 nr3, LA> larger or smaller?
lily, as stefano wrote, you are trying to solve the wrong problem! your input coordinates are only near symmetric. symmetrize them and _then_ adjust the grid, if you still see warnings. for that you have to keep in mind that the values chosen by the program are always the smallest possible (i.e. supported by the fast fourier transform library), so you have to increase them (at additional computational cost!) to make them match the symmetry of your system. cheers, axel. -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
