Dears Thank you for your attentions,
1- we have a periodic system with 164 atom. all calculations have been done by 3.2. So, we used "SpinPolarized T" for our goal. The ubuntu and single core of cpu have been used for all simulations. You can find the "fdf" and "out" files of one of them in attachment which have zipped and named 3.2. It should be noted that in files of 3.2, we used "SpinPolarized T" and you can observe in output file, the following internal auxiliary supercell: "superc: Internal auxiliary supercell: 1 x 1 x 4 = 4" 2- after our investigation, we find that the "SpinPolarized T" is not proper for us while we need to use "Spin non-collinear" So we change 3.2 to 4.1-b3 and start to same prevois run only with change "SpinPolarized T" to "Spin non-collinear". You can find the "fdf" and "out" files of one of them in attachment which have zipped and named 4.1-b3. However, this run has not completed yet. here, we find in output internal auxiliary supercell change to follow:superc: Internal auxiliary supercell: 3 x 3 x 5 = 45 Let us to know for 2 questionsA) why does changing the "SpinPolarized T" to "Spin non-collinear"change Internal auxiliary supercell form 4 to 45?2) in 4.1-b3, when we use "SpinPolarized T", Internal auxiliary supercell is 3 x 3 x 5 = 45!!!!!!!!! In summery, we think that "Spin non-collinear" is very hard to calculate, but we think here Internal auxiliary supercell makes difficulty to finish a cycle of DFT Am I wrong? 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 Tel & Fax: +98-24-3305-2583, 2477 web page: http://www.znu.ac.ir/members/shadman_muhammad (http://www.znu.ac.ir/members/shadman_muhammad) -------------------------------------------------------------------------------- email: [email protected] (mailto:[email protected]) [email protected] (mailto:[email protected]) [email protected] (mailto:[email protected]) -------------------------------------------------------------------------------- On Tue, Oct 3, 2017 at 23:35, Nick Papior wrote: 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 : 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 instead of 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 (tel:+98%20912%20671%204198) Tel & Fax: +98-24-3305-2583 (tel:+98%2024%203305%202583), 2477 web page: http://www.znu.ac.ir/members/shadman_muhammad (http://www.znu.ac.ir/members/shadman_muhammad) -------------------------------------------------------------------------------- email: [email protected] (mailto:[email protected]) [email protected] (mailto:[email protected]) [email protected] (mailto:[email protected]) -------------------------------------------------------------------------------- -- Kind regards Nick
3.2.tar.gz
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4.1-b3.tar.gz
Description: GNU Zip compressed data
