[Wien] RMTs changing on their own?

[Laurence Marks]

For the :WARN, please do "grep -ie Warn case.scf", sometimes there is more
information. If that does not help send the case.scf to my private email.

Not sure about the other. Peter added something to automatically change
RMTs in the latest version, not sure if that played a role (I have never
used it). Is there a clminter.log or similar in the directory? Do "grep
clminter" on :log?

On Mon, Nov 2, 2015 at 9:22 AM, Elias Assmann <elias.assmann at gmail.com>
wrote:

> Hi List,
>
> My MSR1a (‘-min’) calculation was running along happily until I reduced
> the RMTs (using ‘clminter’).  After that it continued to run for several
> iterations, but now has crashed (“SELECT” error in lapw1).
>
> I noticed that the RMTs in the current struct file are back to their
> original values, before the reduction.  Is it possible that this change
> happened automatically?
>
> I happened to check on the calculation in the last iteration before it
> crashed, and saw that the ‘case.struct’ had the original, larger, RMTs
> while ‘case.struct_old’ still had the reduced ones.  Now, after the
> crash, both files have the original radii.
>
> This is corroborated (I think) by the :RKM tag in ‘case.scf’, which
> changes in the last iteration, apparently back to the value it had
> before the RMT reduction:
>
> ...
> :RKM  : MATRIX SIZE  8870LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
> :RKM  : MATRIX SIZE  8870LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
> :RKM  : MATRIX SIZE 10382LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
> :RKM  : MATRIX SIZE 10382LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
> ...
> :RKM  : MATRIX SIZE 10382LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
> :RKM  : MATRIX SIZE 10382LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
> :RKM  : MATRIX SIZE  8870LOs: 616  RKM= 6.50  WEIGHT= 2.00  PGR:
>
> By the way, I had a separate calculation running in a subdirectory of
> this one, in case there could be any interference from that.  Also, this
> is still the same calculation I asked about earlier, and I still get the
> *WARNING*s from ‘mixer’ without a more explicit message.
>
>
>         Elias
>
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   ⟨https://itp.tugraz.at/⟩
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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