[Wien] optimization notes- Marks2004

[Viktor Zano]

I am running wien version 10.1 on a Intel machine (quad- core) with operating system ubunto 10.04 LTS (the Lucid lynx).
The purpose of my calculations is relaxation of the structure (mini positions). 
Since it didn't converge, I used Prof. Marks "optimization notes": I used lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv' creterion: 0.005, using the command line (I didn't use the -NI switch):
min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.


It did well and converges even bellow 2 mRy/bohr, Energy conv' < 0.000002.
Now, I want to do the same calculation but with 120 k-points in IBZ, 2 mRy/bohr, Energy conv' creterion: 0.0001. Acording to "optimization notes", in order to use the Hessian estimate instead of the default, I have to copy .min_hess to .minrestart and delete old case.tmpM and case.finM. The problem is I don't have .min_hess but I have .hess. I don't have .minrestart, but have .inm_resart_st. How can I progress (I can use the new relaxed  atomic positions, but what about the hesian?) 

 _____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
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