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
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