Thanks, sed -i '1s/[0-9]\+ */ 0/g' case.clmsum should do the job, when used correctly in optimize.job, or by hand
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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Freitag, 20. September 2019 08:39 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] where is the Number of iterations (:ITE) stored It is in the clmsum file. Just reset it there to zero. Am 20.09.2019 um 08:13 schrieb Fecher, Gerhard: > Dear Peter or someone else who has a solution, > where can I find the number of iterations that is printed in the case.scf, > for example > :ITE983:983. ITERATION > > it seems this number is somewhere stored from previous scf cycles and then > used when a calculation is retarted or continued (probably with other > parameters) > in some cases this is helpful, in others, e.g.: optimization, it is rather > confusing > > I like to reset it during optimize, otherwise it will add the numbers up at > each new volume (structure) and reaches after a while "unreal" numbers as in > the example above. > That is, I like to start always with iteration 1 for each new volume > (structure) such that I can see directly how many scf cycles it took for each. > > 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 > ________________________________________ > _______________________________________________ > 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.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- _______________________________________________ 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 _______________________________________________ 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
