I doubt your analysis. min does not even know if you run mpi parallel or not.
min NEVER runs x dstart, but eventually x dstart -super (without -NI). This is NOT a new initialization for the scf cycle. the -NI switch also avoids removing case.tmpM (the minimization-history - similar to the broyd* files of run_lapw) PS: For a structural optimization I would NOT use 100 geometry steps and save only every 10 steps. Usually in much fewer steps you should get a decent geometry. PPS: check the :log file. You can see which programs are called with which options. Am 22.10.2010 18:43, schrieb Kakhaber Jandieri: > Dear wien2k users, > > I cannot re-run structural optimization without initialization. > When I use "mini.position" from w2web graphical interface, the "-NI" > switch works properly, but when I run MPI-paralleized optimization task > on the cluster using *.csh script, "-NI" has no effect. > > So the results of the different commands in my *.csh script: > > min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001' > > and > > min -NI -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001' > > are exactly the same - DSTART is performed prior scf cycle. > Ofcourse this is not what I want. The maximal time limit on our cluster > is 240h and for large surface calculations I am forced to interrupt and > continue the same task several times. > > I will be extremely thankfull for any advices and suggestions. > > > Dr. Kakhaber Jandieri > Department of Physics > Philipps University Marburg > Tel:+49 6421 2824159 (2825704) > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671