Dear Professor Blaha and Wien users, I'm running mBJ calculations for CuZrTiO5, spin-polarized, it has 16 atoms in the unit cell, and im running 300 k-points. My ultimate goal is to get the band structure of this crystal.
I haven't got any problems regarding code errors, in fact up to now everything has run very smooth. My question though is the following: the has has run 58 cycles now and the charge distance does not seem to reduce significantly, in fact for the first 45 cycles or so it reduced very slow, but now it's going up again, I was wondering if this is a common behaviour? Also I was wondering if there is any way I can make it converge faster, I know this is a large calculation, but may be some of you guys have suggestions. Some details about my calculation: 1. I run a regular spin-polarized scf cycle using the MSEC1 with a mixing factor of 0.2 and it converged in 18 cycles (convergence criteria was charge: 0.00001 e) 2. I followed the steps for mBJ calculations from the manual, I used PRATT with a mixing factor of 0.2 and the convergence criteria is charge: 0.00001 e 3. Attached are the case.struct and case.inst if it helps Please if you required any other information in order for me to get some help, I can send it Thank you very much David Guzman Department of Physics California State University - Los Angeles -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: st1.inst URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110108/0e22e524/attachment.bat> -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: st1.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110108/0e22e524/attachment-0001.bat>
