[Wien] Using in1new option
Nandan Tandon
nandan at physics.unipune.ernet.in
Tue Jan 31 09:56:51 CET 2006
We are working on GaN system doped with transition metals. For a
particular calculation, using the in1new option gives
magnetic moment on the transition metal (TM) site which is about 2 mu_B
higher
than what is obtained without the in1new options for TM site in
the unit cell. The expected values by us were closer to the one obtained
using the in1new options.
The total energies differs by 0.03Ry., and the linearization
energies in the in1 files are different as indicated in the
*.in1c files attached.
I am not sure which results should be trusted because the magnetic moment
which is of interest to me is so different in the two cases. I am sending
the two *.in1c files as attachment. It should be add that some other
calculations on a similar GaN doped system with the linearization
energies generated during the initialization give the expected/reported
magnetic moments.
Looking forward to some advice.
Regards,
Nandan.
--
******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007 Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA. Fax.(O)+91-20-25691684
******************************************************************************
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