[Wien] ELNES (tetra error)
Bertoni Giovanni
giovanni at cemes.fr
Fri May 7 12:37:43 CEST 2004
Dear users (in particular prof Blaha and Jorissen Kevin...),
we have discussed this topic before but I have other questions...
in calculating ELNES with q orientation (formula H as Kevin suggested),
I've usually generated with kgen a full k-mesh (with only the identity
simmetry in case.struct) BUT adding the inversion of k-points (that
means considering +k and NOT considering -k), i.e. a "half-full" k-mesh.
Then I put back all the symmetries of the system in case.struct,
isplit=99 and go with "x lapw1" etc...
is it correct ?
I think that for para-magnetic systems -k is always obtained from +k
with time-reversal.
but I don't know how the telnes routine works with H Formula.
The question is: Do I need also -k in the full k-mesh ?
Problem: I tried on a simple-system, everything works with the
"half-full" mesh (adding inversion in k-points in kgen), BUT does't work
if I do not add the inversion in kgen. I have an error in tetra:
lib-4205 : UNRECOVERABLE library error
Unable to allocate memory.
IOT Trap
Abort (core dumped)
0.0u 0.0s 0:00 20% 0+0k 0+1io 0pf+0w
normally I have this error when the case.qtl file is uncompleted or not
corrected. that can mean that tetra doesn't want the mesh without the
inversion in k-points...
any suggestions ?
Thank you
P.S. for Kevin
Please, can you give me the script for calculating the ELNES/DOS for
every atoms of the cell automatically... I have asked for it before, you
answered "yes", but then I didn't received it...
Thank you and bye.
giovanni
--
-------------------------------------------------------
Giovanni BERTONI
CEMES/CNRS - Toulouse - FRANCE
-------------------------------------------------------
More information about the Wien
mailing list