[Wien] qtl-error

celhin celhin at MIT.EDU
Fri Sep 10 18:49:29 CEST 2010


Dear wien2k users,

I performed calculations in PbTe system using a lattice parameter of 6.464 A,
LAPW sphere radii of 2.9, RKmax of 9.0. I used a 48*48*48 reciprocal space
mesh. Additional local orbitals were used for the Pb d states, which were
include as a semi core states as well as the Te s states. Spin-orbit was
included for the valence states through the second variational step.

I determined succesfully the electron density, as well as the DOS using 
x -lapw2
-qtl -p. However, when I tried to determine the DOS using x qtl -p, I have the
following error message:

STOP QTL - error
STOP Error: Energy mesh not ok.

I do not know what is wrong. Any idea?

Thanks for your help,
Celine.


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