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 & 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]) --------------------------------------------------------------------------------
NOFeMOF74.fdf
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