[Wien] Volume Optimization

[Peter Blaha]

> Click 'X Optimize', choose 'vary VOLUME with constant a:b:c ratio' and
> enter -5, -10, 0, 5, 10 in the strcture changes box with each value in a
> seperate line. 
> Click 'edit optimize.job', uncomment 'x dstart'
> Click 'run optimize job', untill the run finishes,
> finally click 'plot' using case_vol_-5.scf file

Why would you specify "case_vol_-5.scf"  ????

You want to plot the energy vs. volume for all cases you have done!
So leave this field with the default:  using  *     .scf files

(This can be used to select particular names of scf files like in a
standard ls command.  Suppose you do 2 runs with 1000k and 5000k points.
You modified optimize.job and    save_lapw ${i}_1000k    (or 5000k).

For plotting, using *1000k   or *5000k would select the desired run.)


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------