[Wien] Question about the ERROR message from TETRA

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Jun 8 08:55:55 CEST 2015

Yes, there is a limit of "MG" cases, and MG is set to 51 in param.inc.

2 choices:
You can try to increase MG in $WIENROOT/SRC_tetra/param.inc and 
recompile. However, I'm not sure if file handling,... works with so many 
cases at once.

You have to run (and plot) this in 3 "batches" (you can rename the dos 
files yourself before the next batch).

PS: I very much doubt that Si-d is very meaningful, and I don't know how 
you plot 130 DOS cases ....

On 06/08/2015 07:45 AM, YOOSOO YI wrote:
> Dear all,
> I have questions about the ERROR message from TETRA. When I tried to run
> TETRA with the case.int <http://case.int> file which did include lots of
> partial orbitals for many atoms in it. The case.int <http://case.int>
> file included 128 partial orbitals for 32 Si atoms, i.e. tot,s,p,d
> orbitals. The case.int <http://case.int> file was successfully generated
> from CONFIGURE_INT_LAPW script. I had used batch mode of
> CONFIGURE_INT_LAPW script. And then I had changed the energy window of
> DOS calculation from its default setting values. Those things were
> common procedure to calculate partial DOS. However, the ERROR message
> had been appeared in the terminal window as following
> mg too small
> 0.000u 0.000s 0:00.00 0.0%        0+0k 0+0io 0pf+0w
> Now, I have two questions about this unexpected situation.
> (1) What is the meaning this message, i.e. mg too small? When I tried to
> run TETRA with another case.int <http://case.int> file which included
> much smaller number of partial orbitals for smaller number of atoms,
> there were no problems at all. The calculation of DOS was successfully
> finished and I could get the result files.
> (2) Is there a kind of limitation on the number of partial orbitals that
> can be calculated from TETRA?
> Any help will be gratefully appreciated.
> Best regards, YOOSOO
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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
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