The ABINIT Users Mailing List ( CLOSED )

[Wen Lai Huang <wlhuang@home.ipe.ac.cn>]

Dear all,
During the sigma step of the GW calculations, is it possible to restart? I am
calculating a metallic system and want to obtain the corrected Fermi level. I
have not used the plasmon-pole model. To evaluate the Fermi level, I am using
30 k-points on 6 bands. That is quite time-consuming. However, the server I am
using does not support jobs lasting no longer than two days, so I have to
restart and resubmit my job after two days of calculation. I know something
about the QPS files, and I wonder whether using QPS files will work. Is there 
a
normal way to restart? Can the QPS files be appended by restarted 
calculations?
Or are there other approaches to merge the QPS files from separate runs? Or 
may
I increase the cutoff step by step to update the QPS files? Thanks a lot for
any suggestions.

Best regards,

Wen Lai Huang
Institute of Process Engineering
Chinese Academy of Sciences
E-mail: wlhuang@home.ipe.ac.cn