[Wien] sign change in Mini

[Jack London]

Dear Laurence

Thanks for your kindly answer. 

> The UG refers to the (older) newt method and needs
> to be updated. In the
> current version of port (soon to be changed) delta
> is ignored. In general
> I suggest using 1.0 1.0 1.0 for the 1st three unless
> you want to constrain
> an atom position -- don't change it in the middle of
> a run, leave it be!

I find sentence in the UG about DELTA(1-3), 
"Precondition parameters for PORT (determines the 
size of the first step)", Does it meaning minimization

use DELTA in the first step and ignore it in the
following steps? 

Acoording to your mail, "delta is ignored", so I can 
use any value that I want for delta, change it to any
value at anytime during the minimization running
without killing case.tmpM, and never affect on the
final result, Right?

I am sorry I don't understand "you want to constrain
 an atom position -- don't change it in the middle of
a run, leave it be!", do you mean I should use the
case.inM in the SRC_templates (0.6 0.6 0.6 0.7) 
or the case.inM that I attached in the last mail 
(0.0 0.0 0.0 0.5) for the middle layer atom
(constrain). 

Another problem: 
If the "delta is ignored", maybe Wien2k does not need
to read it, I don't know how you to control atom's 
step,to make an atom move and constrain an atom
position. 

Thank you very much

Zhang


		
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