[Wien] WARNING: K-list has changed

[Dr. K. C. Bhamu]

Thank you Gavin for quick reply,

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.
>



Yes, it was the -NI problem now "case.scf: :WARNING: K-list has change"
warning has gone but the remaining warning still persists:
"case.scf: :WARNING: Density Matrix or Orbital Potential has changed".




>
> In what ITERATION in case.scf did the WARNINGs occur?


>From begging.


> 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?


Yes, I removed the repeating occurrences for shorten the email.


> If they only happened in the first cycle (iteration), then it might be
> safe to ignore the WARNINGs.
>


No, I am getting ""case.scf: :WARNING: Density Matrix or Orbital Potential
has changed" in each scf cycle.



Hope someone other will look for the remaining warning message.



Sincerely
Bhamu


>
> 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
>>
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