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 <kcbham...@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://firstname.lastname@example.org/ >>> 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 >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> > >
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