[Wien] WARNING: K-list has changed

[Gavin Abo]

Yes, the patch to fix the problem in the post at that link was 
incorporated in WIEN2k 16.1.

The patch was to remove the following error when WIEN2k was compiled 
with gfortran:

At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF 
marker, possibly use REWIND or BACKSPACE

So that patch is not going to remove those WARNINGs.

I don't know whether it is safe to ignore those WARNINGs or not. Someone 
like Prof. Marks might have better advice about that.

What I can say about it is:

You reported other problems that proceeded those WARNINGs.  So they 
might go away when you fix the other problems.

I think you mentioned that this was for a 2D optimization.  I don't 
think you provided the optimize.job file.  Did you perhaps have -NI on 
run[sp]_lapw in it?  The -NI will not remove the case.broyd* files.  Not 
sure, but perhaps keeping those files could lead to the WARNINGs.

In what ITERATION in case.scf did the WARNINGs occur?  The output you 
showed from "grep :WARN *.scf" looked like it had only one occurrence of 
the WARNINGs or you did you remove the other repeating occurrences to 
shorten your email?  If they only happened in the first cycle 
(iteration), then it might be safe to ignore the WARNINGs.

On 1/17/2017 2:06 PM, Dr. K. C. Bhamu wrote:
> Dear Gavin
>
> I am facing same problem
>
> case.scf: :WARNING: Density Matrix or Orbital Potential has changed
> case.scf: :WARNING: K-list has change
>
>  that you answered in your previous email:
>
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html
>
> and Prof. Marks
>
> mentioned that this patch will be incorporated in next release (Wie2k_16).
>
>
> So, could I know if the patch has already incorporated in the 
> Wien2k_16 or if I have made some mistake?
>
> Sincerely
>
> Bhamu