[Wien] Continuation after the crash

Kakhaber Jandieri kakhaber.jandieri at physik.uni-marburg.de
Fri Oct 22 13:42:48 CEST 2010


Dear wien2k users, dear Stefaan,

I re-ran the structural optimization after the crash by
min -i 100 -s 10 -NI -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001'.

As a result the program "DSTART" was performed before to start scf cycles.
I have the following question:

Does it mean that the crystalline charge density will be generated  
again from the atomic densities obtained by lstart?
In other words: will the task continue to converge from the level  
already reached during the scf cycles before the crash, or everything  
will begin from the begining?

beforehand thakful,


Dr. Kakhaber Jandieri
Department of Physics
Philipps University Marburg
Tel:+49 6421 2824159 (2825704)




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