Dear siesta developers and users: I now need to rearrange the order of the atoms in my system to get the basis order altered, but their coordinates are unchanged. After the rearrange of the atom order,I want to reuse the previous results for the system to save computational time. So I use the SCF.Read.Charge.NetCDF option to read the elecron density from Rho.IN.grid.nc and generate the new files I needed for the rearrange system with MaxSCFIterations 0 .I expected all the physical quantities are the same for the two systems.All the computation is normal but I found the generated file was wrong,becasue the quantities are different from the previous system. So I guess the grid is relevant with the atom order not just correspond to the coordinates of the atoms? (Maybe I misunderstand the meaning of grid in the siesta). Is it?
I.e. if the SCF.Read.Charge.NetCDF option is used,the atom order should not be changed but the basis set can be altered. Any discussion is welcome. Guangping 2011-03-22 Guangping Zhang
