[Wannier] A question regarding to restart mode....

[Arash Mostofi]

Dear Han

If you want the calculation to continue doing more wannier localisation 
steps you should set restart=wannierise rather than default.

The fact that you get an unhelpful error message (or nothing at all) is 
not ideal and we'll look into it.

Arash

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:------------------------------------------------------------:
: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
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Han Hsu wrote:
> Hello Wannier90 developers and users,
> 
>  
> 
> Now I have a question about how the restart mode works in Wannier90.
> 
>  
> 
> Suppose I run wannier90.x by setting num_iter = 1000 in the *.win file. 
> Unluckily, after 1000 iterations have completed, a satisfactory 
> convergent result is not achieved. So I go back to the original *win 
> file, reset num_iter = 2000, and add a line restart=default. When I run 
> wannier90.x with the modified *win file, depending on the machine, 
> either an error message “Error in input file: value of restart not 
> recognized” displays, or no more iteration is computed, even no error 
> message displays.
> 
>  
> 
> Setting restart=default only works in the following way, at least on my 
> machines. Suppose I set num_iter = 1000000, and within wall time limit, 
> only 1000 iterations are completed. Then I add a line restart=default to 
> the *win file, and the calculation can continue as expected.
> 
>  
> 
> I am wondering if this happens to anyone else, or just to me? I already 
> started to suspect if I compiled everything correctly now…..
> 
>  
> 
> Thank for any hints and responses.
> 
>  
> 
> Han
> 
> __________________________________________________
> 
> Han Hsu, Ph.D.
> 
> Postdoctoral Associate
> 
> Department of Chemical Engineering & Materials Science
> 
> University of Minnesota
> 
> http://www.cems.umn.edu/~hsuhan
> 
> __________________________________________________
> 
>  
> 
>  
> 
> 
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