[Wien] HI

[Rajagopalan Mathrubutham]

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
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