Dear Muhammad, In order to investigate this it would help if you elaborate your problem.
1) It is unclear which differences you experience between 3.2 and 4.1-b3. If you could please elaborate the differences you experience. I.e. attach an output of siesta for 3.2 and for 4.1-b3 using the same number of cores and same input file. 2) It is not clear whether you only did non-colinear using 4.1-b3, if so, then you cannot compare against a spin-polarized calculation in terms of performance. A non-colinear calculation is much more difficult to converge beside the fact that the diagonalization is twice the size of a spin-polarized calculation. 3) The size of the auxiliary supercell has little influence on the performance and/or the convergence. So I do not suspect this to be of importance. To summarize, please attach more specific differences for us to help you. 2017-10-02 20:25 GMT+02:00 Muhammad Shadman <[email protected]>: > Dear exclusive developers of SIESTA > > At first, we must thank you for your code. Up to now we used the 3.2 > version of it. After releasing the last version siesta-4.1-b3 it was our > interest to calculate <spin non-collinear> instead of <spin polarized T> > for our crystallize materials. In version of 3.2 we have not any problem > even with single core calculation, and our runs done for maximum of 1 day. > Now with new version we observed strange state as follow: > > superc: Internal auxiliary supercell: 3 x 3 x 5 = 45 > superc: Number of atoms, orbitals, and projectors: 7380 91080 112410 > > we find that any run with omitted spin shows the above super cell = 45 > I am afraid this is probability be a bug!!!! > > As you know, this makes very long time simulation calculation even with > mpi method. > for the best investigation and response to us you can find our fdf file in > attachment. > Let us know if you can check it out and solve it. > > > > > > > > Sincerely Yours > -------------------------------------------------------------------------------- > > Muhammad Shadman > -------------------------------------------------------------------------------- > > Assistant Professor of Physical Chemistry (PhD), > Group of Physical Chemistry, > Department of Chemistry > Faculty of Science, > University of Zanjan, > Zanjan, > Iran. > P.O.Box: 313, > Postal Code: 45371-38111 > Mobile no.: +98-912-671-4198 <+98%20912%20671%204198> > Tel & Fax: +98-24-3305-2583 <+98%2024%203305%202583>, 2477 > web page: > http://www.znu.ac.ir/members/shadman_muhammad > -------------------------------------------------------------------------------- > > email: > [email protected] > [email protected] > [email protected] > ------------------------------------------------------------ > -------------------- > > -- Kind regards Nick
