[Wien] lcore stops

[Peter Blaha]

> The Si-H bond is roughly 2.8 bohr.
> 
> We first set the RKM to 3 and, and the H muffin tin
> to 0.6 bohr, and all the Si tin radii to 2.2.  The
> run_lapw script ran ok.
> 
> We increased RKM to 4, but this increased gmin too
> much (as expected), so we tried increasing the H

gmin ? You probably mean NMAT ? (the matrix size in lapw1c)
which really determine the size (time and memory) of the calculation. 
GMAX should be large anyway and not close to GMIN.


> muffin tin radius to 0.8.  We lowered the nearest
> Si radius to 1.97.  This lowered gmin and the wien
> code seemed to work fine.
> 
> We then increased RKM to 5.  This gives a gmin of
> 12.  When we execute run_lapw, it runs one complete
> cycle.  In the second cycle, when it reaches lcore,
> it crashes.  The error given is:

RKM=4 for your radii means that the effective RKM for Si is:
5 / 0.8 * 1.97 , which is close to RKM=12 !
I would expect this comes close to linear dependency! leading to 
ghostbands,....

I'd expect your core-error is due to a problem already in the previous 
iteration or in mixing. (forgot save_lapw or old *broyd* files ?; how big 
is :DIS ?, Are the eigenstates and partial charges reasonable ?...


> This last atom that it stops at is the Si atom that
> binds to H atom, so it has a smaller RMT (of 1.97) than
> the other Si atoms (2.2 bohr).  Output was given for

You should never run a case where identical atoms (Si) have different 
radii !

> Why would the calculation run with RKM=4 though?

See above with "effective" RKM.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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