[Wien] error in c/a optimization.

thanks Prof Blaha for your prompt reply. Ifft parameters are 54 and 54 in case.in0. I didn't change RKMAX at all (fixed at 8.0). I have noticed that the charge leakage was 0.0026 so I changed the separation energy to -7.0 (default -6.00) and the calculation went away. with sincere regards susanta

[Wien] error in c/a optimization.

What are the IFFT parameters in your case.in0 file ? Did you initialize with a very small RKMAX and increase it later on dramatically ? Eventually put 0 0 0 2.0 into case.in0 Am 21.11.2010 08:12, schrieb susanta mohanta: > Dear Wien2k users, > > I am getting an erro

[Wien] error in c/a optimization.

Dear Wien2k users, I am getting an error message like this while c/a optimization of a hexagonal system. I could not figure it out what it means ? Any suggestion will be appreciated. Error in LAPW0 'SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER THA