Dear Ashok Arya, I think that you'd better check the 'MeshCutoff" and 'kgrid_cutoff' before you perform your actual calculations, as well as the 'PAO.EnergyShift' if you do not specify the 'PAO.BasisType'.
2007/3/29, Ashok Arya <[EMAIL PROTECTED]>:
Hi Siesta users !!, I am a new member of your club & just compiled & tested the package. I have 2 queries: (1) For static calculations (diagon / O(N)), which parameters need be optimized before one can say that calculations are converged. (2) Why Siesta users are looking for suitable pseudopotentials. The atom program is providing a complete suite for generation & testing of PPs. Is there something a problem with that? Thanks in advance, -- Ashok Arya
-- Best regards. ------------------------------------------------------------------------------------- Liu, Yong, Ph D Institute of Inorganic Materials, Department of Materials Science and Engineering, Zhejiang University,PR China
