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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