Dear WIEN users I am doing the total energy calculation for H02O3
The space group is206? and the lattice parameter is 10.63 A? The energy? is not converging even after 90 iteration I used different exchange correlation? and also different mixing I also tried spin polarized calculation also Will any one give a suggestion how to make this converge. Thanks in advance Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus? Scientist ( CSIR )Crystal Growth CentreAnna UniversityChennai 600 025, IndiaPhone? + 091- 44- 22213023 (R)??????????? + 091 -44- 22359208 (O)Cell 9790714283 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110430/cc4a3079/attachment.htm>
