Hi,all. The forces seem to be too large and keep oscillating in my calculations with siesta. Sometimes the force will suddenly reach the force tolerance and the relaxation is completed. But in my experiences, the forces always become smaller and smaller and reach the convergence finally in other DFT programs, such as VASP, CATEP.
Maybe there is something wrong with my input parameters. Could anyone give me
some advice?
The input file has been attached. The grep.txt file contains the total forces
during the relaxation. It is the same in other calculations with a smaller
number of atoms.
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雅虎免费邮箱-3.5G容量，20M附件Max 1.630604 Max 0.628950 Max 1.599374 Max 0.492180 Max 0.575316 Max 1.747362 Max 4.164865 Max 2.382451 Max 3.863011 Max 1.126114 Max 1.097123 Max 1.992561 Max 1.101997 Max 1.040975 Max 2.622819 Max 2.095005 Max 1.328115 Max 2.278851 Max 1.261019 Max 3.519115 Max 0.849961
input.fdf
Description: 4008754601-input.fdf
