[Wien] Volume has changed during running optimization of c/a with constant volume & b/a

[Tomas Kana]

Zpět




Dnes 22:15
Tomas Kana
Komu:
wien at zeus.theochem.tuwien.ac.at




Re: [Wien] Volume has changed during running optimization of c/a with 
constant volume & b/a





Dear Shamik, If I understand you correctly then I suggest to visualise 
better your energy-volume curve. Try this (it works for me): 1. Keep c/a and
b/a experimental ones and run x optimize option 1 and make an energy-volume 
curve by modifying he option save_lapw -d ../$i  $i in the file optimize.job
that is produced by x optimize. 2. For each separated directory run_lapw and
 collect all the scf files to one one directory and visualise the resulting 
energy-volume curve by  eplot -t vol 3. In each separated directory optimize
c/a  at constant volume and b/a. Again collect all scf files and visualise 
both "experimental" and "relaxed" energy volume curve in one plot. You will 
probably note and understand the difference between the two mimimums. 4. Do 
the same optimization for b/a at constant volume and c/a and draw the three 
energy-volume curves together. Their minima could again differ. Repeat 3 and
4 until the resulting e-v curve does not substantially differ from the 
preceding one. Alternatively you may use the package OrthoOpt from wien2k 
goodies. 



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