Zpět Dnes 22:15 Tomas Kana Komu: wien@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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