Hello! When I do a volume optimization of keeping the a:b:c ratio fixed (option 1), I get a discontinuity in the E vs. V curve.
I am using a 32 atom supercell with an impurity. My parameters where initially at first RMT(1) = 2.5 and RMT(2) = 2.3 and RKmax = 8.0. I get the discontinuity at approximately volume contraction of 6%. To fix the problem I have tried three separate calculations: 1) Increasing the emax value in the *.in1 file from the default value of 2.5 to 3. 2) Increasing the RKmax to 9. 3) Keeping RKmax at 9 and changing the RMT(2) to 2.13. All four separate calculations gave me the same discontinuity. Note atom 2 radius is about 15% smaller than atom 1 radius and atom 2 is the impurity. Any guidance or suggestions will be greatly appreciated. Thank you, Sarah Hernandez -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120810/caef901b/attachment.htm>