Electronic Convergence Problem!
Posted: Sat Jan 20, 2007 9:46 am
Thanks for your attention.
I want to calculate a slab with external electric field. For small external electric field like 0.1 ev/A, I can achieve a converged total energy with the expense of more than 80 electonic steps. unfortunately, as soon as I increase the external field to 0.5 ev/A, the calculation shows no sign of convergence and its total energy is weird, like below,
RMM: 37 -0.352981988366E+06 0.80317E+03 -0.30545E+05 9483 0.148E+04 0.258E+02
RMM: 38 -0.341332444180E+06 0.11650E+05 -0.12314E+05 9272 0.148E+04 0.253E+02
RMM: 39 -0.328795963487E+06 0.12536E+05 -0.16718E+05 9301 0.147E+04 0.252E+02
RMM: 40 -0.353055503244E+06 -0.24260E+05 -0.28073E+05 9302 0.156E+04 0.256E+02
I did lots of trial calculations. as suggested by admin or others, but shows no improvement of electronic convergence. something imappropriate with my system?
Could anyone give me a suggestion on how to handle this problem? any advices are extremely welcome!
Thanks very much!
I want to calculate a slab with external electric field. For small external electric field like 0.1 ev/A, I can achieve a converged total energy with the expense of more than 80 electonic steps. unfortunately, as soon as I increase the external field to 0.5 ev/A, the calculation shows no sign of convergence and its total energy is weird, like below,
RMM: 37 -0.352981988366E+06 0.80317E+03 -0.30545E+05 9483 0.148E+04 0.258E+02
RMM: 38 -0.341332444180E+06 0.11650E+05 -0.12314E+05 9272 0.148E+04 0.253E+02
RMM: 39 -0.328795963487E+06 0.12536E+05 -0.16718E+05 9301 0.147E+04 0.252E+02
RMM: 40 -0.353055503244E+06 -0.24260E+05 -0.28073E+05 9302 0.156E+04 0.256E+02
I did lots of trial calculations. as suggested by admin or others, but shows no improvement of electronic convergence. something imappropriate with my system?
Could anyone give me a suggestion on how to handle this problem? any advices are extremely welcome!
Thanks very much!