Re: [Wien] basic-question-about-PORT-mini
Dear Prof. Fecher,Thanks for reply.I know FORTRAN as i can write some programs.Yes. it is clear that mini calls haupt subroutine and haupt calls ..But, I would like to know background of them.Why we call this program/subroutine and what this program do. Sincerely,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
The series of subroutines is easy, The main program is obviously mini this calls haupt How much do you know about Fortran ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Amir lot [lot.a...@yahoo.com] Gesendet: Mittwoch, 17. Februar 2016 04:36 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] basic-question-about-PORT-mini Dear Prof. Blaha and and Prof. Marks, Thanks for your reply. But i think the main step of min_lapw program is "SRC_mini". I have checked it ( SRC_mini) for several times but i could not understand it because the job of subroutines are not clear. For example, which program reads or makes struct file or which one checks symmetry for generates equivalent positions and ... With best, Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
Dear Prof. Blaha and and Prof. Marks,Thanks for your reply.But i think the main step of min_lapw program is "SRC_mini".I have checked it ( SRC_mini) for several times but i could not understand it because the job of subroutines are not clear.For example, which program reads or makes struct file or which one checks symmetry for generates equivalent positions and ... With best,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
The whole procedure is managed by the script min_lapw. It starts an scf cycle (run_lapw ...) then it calls the program mini (x mini) and this program reads the struct file and forces (also of previous steps) and eventually uses the PORT method to calculate the new atomic positions (including the proper symmetry) and writes a new case.struct file. min_lapw then initiatess another scf cycle and this goes on untile forces are small. Am 16.02.2016 um 18:49 schrieb Amir lot : Dear Prof. L. Marks, Thanks for your reply. Can I know the steps of your PORT-program step by step along with the job that step/program does? If it is possible please as: For example : XXX program reads struct file and YYY program gets Energy and ZZZ program checks symmetry .. With best, Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
Sorry, but this is asking a bit too much. You should read the code. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Tue, Feb 16, 2016 at 11:49 AM, Amir lot wrote: > Dear Prof. L. Marks, > Thanks for your reply. > Can I know the steps of your PORT-program step by step along with the job > that step/program does? > If it is possible please as: > For example : XXX program reads struct file and > YYY program gets Energy and > ZZZ program checks symmetry .. > > With best, > Amir > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] basic-question-about-PORT-mini
Dear Prof. L. Marks,Thanks for your reply.Can I know the steps of your PORT-program step by step along with the job that step/program does?If it is possible please as:For example : XXX program reads struct file and YYY program gets Energy and ZZZ program checks symmetry .. With best,Amir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html