[Wien] optimization doku

[Jack London]

Dear Peter and L. D. Marks

I download the "Optimization notes" and read it.
Thinking about my current work testing RKMAX in
vicinal surface by PORT method, I have some questions
on some files (.min_hess, .minrestart, case.tmpM and
case.finM). 

Based on your "note", I should copy .min_hess to
.minrestart then delete the old case.tmpM and
case.finM files before I change RKMAX. But in my
working script file, I didn't do that.

The following script is a part of a series script, at
first it calculat RKMAX=4.8, then ONLY clean the
directory and copy 113.in1_20(RKMAX=4.92) to 113.in1,
after that, copy 1 file to 113.in2 (to change the
"FOR" to "TOT") and "run_lapw -p -i 99 -cc 0.0001
-in1new 5" (without this commander, the :DIS can't
coverge well only using min_lapw), finally, copy 2 to
113.in2 (to change the "TOT" to "FOR") and run
"min_lapw" to get new structure and total energy. 

rm -fr 113-19.*
rm -fr 113_*
rm -fr 113.scf_mini
cp 113.in1_20 113.in1
cp 1 113.in2
run_lapw -p -i 99 -cc 0.0001 -in1new 5
clean -s
save 113-20
cp 2 113.in2
min_lapw -j "run_lapw -p -i 99 -I -in1new 3 -fc 0.5"
clean -s
save 113_in20
cp *.* /home/zhang/work/vicinal/113/hollow111/113/20/.

In my case, 
1), I didn't delete the old case.tmpM and case.finM
before changing RKMAX. 
Do you think it will affect my result? 

2), I didn't copy .min_hess to .minrestart. (min_lapw
will do it for me). But I don't know if the .min_hess
is still valid after I converged charge density at
first. 

In one word, is my script file correct to get
reasonable result? 

> http://www.wien2k.at/reg_user/textbooks/

Thank you very much!

zhang


		
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