[Wien] ‘lapw2 -so’ hangs

[Elias Assmann]

Dear Peter,

On 11/07/2013 09:50 AM, Peter Blaha wrote:
> energysoup and energysodn should be the same.

They are, up to a small difference in the header.

> (case.energyup/dn could be larger because in lapw1 you may have a larger
> E-window (more eigenvalues) than in case.inso

What puzzled me was that in the case that works normally, `energysodum´ 
and `energysodn´ are the same size; while in the broken case, 
`energysodum´ is the same size again, but `energysodn´ is much smaller.

> Have you looked into case.outputso and case.inso ?

$ cat Bi100.inso
WFFIL
4  0  0                 llmax,ipr,kpot
-10  1.5                Emin, Emax
     1 0 0                           h,k,l (direction of magnetization)
  0                       number of atoms with RLO
0 0      number of atoms without SO, atomnumbers

The only difference to the `inso´ for the non-broken case is the 
magnetization direction.  The calculation ran fine for a long time 
before this problem appeared, and I did not change the input file.

As for `outputso´, like I said, it goes through all 12008 k-vectors. 
But in `energysodn´, only 2431 k-points are listed.  What else should I 
look for in `outputso´?

> Do you get sufficient eigenvalues ?? Maybe E-max in case.inso is wrong??

How many is sufficient?  What I can say is that the calculation ran fine 
for a long time before this problem appeared, and I did not change the 
input files.


	Elias