Actually, another method exists. After every relaxation step SystemLabel.STRUCT_OUT file with atomic coordinates and lattice vectors is created. Just rename it to SystemLabel.STRUCT_IN and enable MD.UseStructFile true
On 16/10/2007, Semichaevsky, Andrey <[EMAIL PROTECTED]> wrote: > Vasilii, > > Thanks for your reply. > Yes, I did turn the MD.UseSaveCG flag on. Something is not working with the > CG algorithm. > Will try (second order?) Broyden's method instead. > > Andrey > > > ________________________________ > > From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on > behalf of Vasilii Artyukhov > Sent: Tue 10/16/2007 4:07 AM > To: SIESTA-L@listserv.uam.es > Subject: Re: [SIESTA-L] Lattice relaxation and band structure calculations > for In2O3 > > > 1) Did you turn the MD.UseSaveCG flag on? Also, you might want to try > MD.TypeOfRun Broyden, in my experience this is really superior to CG. > 1) ??? > > 2007/10/16, Semichaevsky, Andrey < [EMAIL PROTECTED] <mailto:[EMAIL > PROTECTED]> >: > > Dear Siesta users, > > I have two questions related to the calculation of the electronic > structure of In2O3 in Siesta: > 1) The optimization of the atomic positions using the MD/CG method > results in very long runs > for 80 atoms using the DZP basis, and the wallclock time limit is > exhausted. > > The CG after a restart seems to take the last updated DM results, > but, for some reason, it i > s not able to reuse all the optimization-related parameters. So, > after each restart, > the CG iterations start essentially from the the new initial point > every time. > This makes it very difficult to achieve an unambiguous convergence to > just one (global) minimum. > Is there any way for the CG to reuse its most recent sets of > parameters. > > 2) The number of bands in the valence is 192, for spin-unpolarized > calculations, irrespective of the numerical orbital basis used (SZ or DZP). > Does this number have any physical explanation? - > I know that other codes, i.e., FLAPW produce 92 valence bands instead. > > Thanks. > > Regrads, > > Andrey Semichaevsky > -- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
