Dear Peter, I am curious -- not only just because of the previous discussion -- whether there are any plans to implement forces with SO
More interesting, the problem might also come up if calculating phonons for high Z materials, or indeed, in their structural optimizatiuon if free parameters exist. 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 Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Freitag, 18. Dezember 2015 07:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Molecular dynamics using Wien2k As mewntioned before, the -so option is wrong. One cannot calculate forces with SO in wien2k. Maybe you meant: -sp for a spin-polarized calculation. case.finM will be enerated automatically from the forces of a scf-calculation. Using -so you did not calculate forces, .... MOLD is in my opinion fairly useless, as the average kinetic energy (Temperature) will solely depend on your starting geometry and is basically "undefined". "Every" MD simulation in literature uses a thermostat, mostly the NOSE method and a predefined "temperature"(although I admit that we have not followed better thermostat developments in recent years). I also admit, that I have not done any MD run for years, mainly because MD in dense packed solids is often of quite limited use because in solids very often "nothing happens" at realistic temperatures and accessable time scales. Please think carefully about your intended application and what you really want to obtain from a MD simulation. Otherwise you just burn cpu hours. And finally, as MD runs would be very expensive, think about your system and if an all-electron method like wien2k is necessary and efficient. wien2k can compete in speed, if the spheres are large, but can become rather expensive if small spheres are needed (like with organic molecules, short bonds like in CO, OH, ...) Am 18.12.2015 um 06:50 schrieb Gavin Abo: > I haven't tried MD with min_lapw. > > The case.finM should be created by the script min_lapw [ > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-May/007135.html ]. > > One of the other users might know better, but it looks like your > "min_lapw -p -so" command does not look right. > > I suggest you run in the terminal the command: min_lapw -h > > I'm not seeing an option for '-so' in the output from that command. > > Since you did not use '-j', it looks like the script uses "run_lapw -I > -fc 1. -i 40" by default (whereas '-sp' should use "runsp_lapw -I -fc 1. > -i 40" by default). > > For SO, you probably need to use the "-j" option: > > min_lapw -p -j "runsp_lapw -I -so -fc 1. -i 40" > > or it looks like there is the '-m' option that will extract force-input > and execute mini (without JOB) and exit. > > On 10/23/2003 8:03 PM, Guo-ping Zhang wrote: >> Dear Wien2k users, >> >> I am interested in using Mini to run MD. After reading the manual and >> old mailing list, I could not find a workable example. For instance, >> the manual has an example for NOSE (case.inM) not for MOLD. In the >> structure optimization section, all the examples are used for >> minimization (which works well for my problem using MSR1a option in >> case.inm though the mixer is very slow). >> >> I tried to use min_lapw -p -so (after a prior successful SCF) but >> failed, since it needs case.finM (but the manual does not say how to >> get case.finM). I already looked at haupt_cad.f, which seems to work. >> >> Has anyone succeeded using Wien2k to run MD? >> >> If so, is it possible to share with me some details how this is done? >> >> I would appreciate any hints. >> >> >> Thanks a lot in advance! >> >> Guoping > _______________________________________________ > 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/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 _______________________________________________ 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
