[Wien] [not solved] WARNING: K-list has changed

[Dr. K. C. Bhamu]

Dear Gavin and Prof Marks

The problem reported in this thread was still persists.

As you suggested the ""case.scf: :WARNING: K-list has change" warning may
be due to -NI switch in job script but it is not so.
Previously I resubmit the job without -NI switch and the above warning has
gone but I just double checked that it does not depend on -NI switch.
Could you please guide me to remove this warning message.

The other warning "case.scf: :WARNING: Density Matrix or Orbital Potential
has changed" might be occurring for higher value of volume and c/a
reduction and now the volume and c/a ration values are 0 and +4 and this
warning is not occurring now.
What may be possible reason for this warning message.


Sincerely
Bhamu


On Wed, Jan 18, 2017 at 11:12 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> 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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>
>
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