Do you mean that visualizing a .XV file after completing a relaxation run does not correctly show the relaxed structure and I should visualize the SystemLabel.STRUCT_OUT file?
On Tue, Jan 31, 2017 at 4:08 PM, Seyed Mohammad Tabatabaei <smt...@gmail.com > wrote: > Thank you. But for a system that is fully relaxed, what does the data for > the next step really mean? My systems are fully relaxed and I always > thought that the .XV file contains the relaxed coordinates. There is even a > tool named xv2xsf for the relaxed .XV file. There is no such tool for > SystemLabel.STRUCT_OUT file. Nevertheless, thank you for your help. > > On Mon, Jan 30, 2017 at 6:38 PM, Alberto Garcia <alber...@icmab.es> wrote: > >> Hi, Mohammad, >> >> Depending on the Siesta version that you are using, and the options used, >> the XV file might contain the coordinates >> predicted for the next molecular-dynamics or relaxation step, so they >> will not be same as those for which the electronic structure (the DM) was >> computed. >> If you want to preserve the coordinates, use the SystemLabel.STRUCT_OUT >> file, renaming it to SystemLabel.STRUCT_IN, and use >> the option >> >> Use.Struct.File T >> >> Alberto >> >> >> > On 27 Jan 2017, at 02:25, Seyed Mohammad Tabatabaei <smt...@gmail.com> >> wrote: >> > >> > Dear all, >> > >> > I have a converged .DM file from a previous calculation with 300 Ry >> cutoff and DM.Tolerance=0.0001. When I copy this .DM file along with the >> corresponding .XV file (I have no .CG file) to a second folder and do not >> change any settings in my input .fdf file, a few SCF iterations are still >> computed (I expect only 1 SCF iteration). I think this is abnormal because >> my .DM is already converged and I do not change any settings like cutoff >> energy, kgrid, DM.Tolerance, etc in the second run. >> > >> > I have these lines at the end of my input file to do a continuation run: >> > >> > UseSaveData T >> > DM.UseSaveDM T >> > ON.UseSaveLWF T >> > MD.UseSaveXV T >> > MD.UseSaveCG T >> > >> > Any comments on this issue is highly appreciated. >> > >> > Bests, >> > Mohammad, >> >> >
