[Wien] RMTs changing on their own?

[Elias Assmann]

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/⟩

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