You cannot minimize with any of the canned routines available with -so as the forces are wrong.
To my knowledge the "NOSE" option in Wien2k is more than 10 (perhaps 20) years old, and I am not sure it works. I doubt that it has been used for decades. If you want to do MD I suspect that other codes such as QE are much better, as they focus on that. In principle MSR1a could be modified to do MD, but this would take about 1 person year and I have not heard of any volunteers. On Thu, Dec 17, 2015 at 11:50 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > 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://email@example.com/index.html > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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