Yes, it could really happen ! (Not happy about it, need to be changed)
I recently introduced in the run(sp)_lapw scripts a hack that mixer
should run a second time with a larger mixing (echo 0.2 >.pratt), in
case it is the first iteration and the charge distance is very small.
However, I also added a line in such a case that struct_old should be
copied to struct (probably on Lauries request, because otherwise the
positions could be inconsistent).
if ($icycle == 1 && $itestdis < 100000 && "$itestmem" == "0" &&
$?firstcheck) then
echo 0.2 >.pratt
unset firstcheck
rm *.broy*
if ($testmsr == 'MSR') cp $file.struct_old $file.struct <---comment
goto mixer
endif
This hack is because in WIEN2k_14 the mixer started always with a very
small PRATT-step, which could lead to stagnation. It would be best if
mixer would do this internally.
At the moment comment the copy-line to prevent this again.
------------------------------------------------
PS: When overlapping spheres happen, do:
cp case.struct case.struct_new
edit case.struct_new and set smaller sphere radii
x clminter (-up(dn)
cp case.struct_new case.struct
cp case.clmsum_new case.clmsum
... clmup/dn
On 11/02/2015 04:22 PM, Elias Assmann 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
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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