Hongyi, MD.TypeOfRun cg MD.NumCGsteps 0
Will provide you with a single-point energy calculation. It tells the conjugate gradient minimum-finder algorithm to stop after achieving convergence in the Self-Consistent Field loop no matter what the forces on the atoms are. Use more than 0 steps for a geometry relaxation, and increment your number of CG steps carefully if you run into issues with wrong geometries, failed convergence, or oscillating forces so that you can diagnose problems. Best, Abraham Hmiel Katherine Belz Groves Graduate Fellow in Nanoscience, Xue Group The College of Nanoscale Science and Engineering at SUNY Albany "Clouds are not spheres, mountains are not cones, coastlines are not circles, and bark is not smooth, nor does lightning travel in a straight line." - Benoit Mandelbrot On Wed, May 25, 2011 at 12:36 PM, Hongyi Zhao <[email protected]> wrote: > Hi all, > > I've learned that the single point energy calculation should be the > most appropriate method for any type of convergence testings (whether > that be k-point, cutoff, fine grid or cell size). I want to know if there > are keywords/flags within SIESTA for single point energy calculation? > > Regards. > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493 >
