I'm trying to run a set of finite (reduced) D-field calculations for a 5 atom unit cell perovskite and am having some problems. I am doing a relaxation of the atomic coordinates and the lattice vector that lines up with the D-field. When I run the calculation in parallel (4 cores), the first calculation with zero field runs fine, but the finite field calculation freezes in the SCF cycle, always on the 3rd step.
lao.in- (6.75 KiB) Downloaded 200 times
- lao_parallel.out
- (51.98 KiB) Downloaded 208 times
- log_parallel.out
- (146.02 KiB) Downloaded 213 times
When I run in serial, this doesn't happen. Similar problems were reported a few years ago here, but I don't think a solution was found.
As a separate issue, the finite D-field calculations are not converging in serial, and I would appreciate any advice on getting them to converge. I was using a red_dfield of around 10% of the reduced polarisation and the program suggested to try using a smaller one. Even when I go to 1% of the reduced polarisation it still doesn't converge.
- lao_serial.out
- (52.04 KiB) Downloaded 185 times
- log_serial.out
- (177.83 KiB) Downloaded 210 times
Thank you