[Wien] problems with volume optimization
strutza at bgumail.bgu.ac.il
Sat Sep 13 20:53:14 CEST 2003
Hello Wien users,
I have problems with Volume Optimization.
First question is about the way of inserting volume variations.
I did as instructed in the user guide : -10,-5,0,+5,+10%. Am I correct?
Second question is about the instruction in user guide. There its written
that: "...you should click on ANALYZE RESULTS and then preview the
energy curve. Set 136.77 a.u. for the experimental V."
I didn't find where to click on "Analyze results", and so I didn't
find where it is available to set parameter for experimental V.
I tried to get an energy curve, but I got only all
points with the same energy.
Thanks in advance for the answers,
Angelica mailto:strutza at bgumail.bgu.ac.il
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