The ABINIT Users Mailing List ( CLOSED )

["Sergey Lisenkov" <proffess@yandex.ru>]

Dear Abinit users and authors,

 
I am perfoming geometry relazation of the structure consisting 60 atoms in 
unit cell. For such task I need a lot of time for calculations, but it is 
impossible by our queue system (24 hours for single run). SO, I need to 
restart my calculations. But how to use information saved during calculations 
which did not finished properly? I have files prefix_TIMx_DEN but keyword 
"getden" works only in multi-dataset mode, it is not my choice. As I 
understand properly, I could only restart with wavefunctions saved on prevous 
step. I have seen also that if my calculations were finished and I have 
prefix_WFK file I can restart using this file. But this file is written only 
in end of total run. Is it possible to save intermediated _WFK file during 
each "ntime" step? Or there are another choices?

 Thank you very much,
   Best wishes,
     Sergey