[Wien] RMTs changing on their own?

[Peter Blaha]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at 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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