When using the QTL-program, you can define your own coordinate system.
Rotating x,y by 45 degrees does exactly what you want.
Am 10.09.2011 05:14, schrieb Yundi Quan:
Hi, All,
When calculating partial DOS, usually px,py,pz, are used. Is it possible to
use a new basis set like px+py, px-py
Dear Prof. Blaha,
?
I have calculated the spin-orbit effect with spin-polarized calculations for a
tetragonal perovskite system?contains lanthanide.
?
According to the userguide first I run simple scf cycle with spin-polarized
condition then save the data and after that I include spin-orbit
Did you check how much data you have in case.dos1ev ?
in the second line of that file you should find the number of dos data sets
NENRG= 770 (number where youre case stopped with the error, indeed it may be
different for other cases)
this should be the same as the number of data in line 4 and
did you ask in case.indm or case.indmc
to calculate the orbital moment ?
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces
I have calculated the spin-orbit effect with spin-polarized calculations
for a tetragonal perovskite system contains lanthanide.
According to the userguide first I run simple scf cycle with
spin-polarized condition then save the data and after that I include
spin-orbit effect.
The programme
Dr. Fecher,
Yes, I did check how much data there was in the case.dos1ev. NENRG was
770, and there were 770 lines of data starting at line 4 and going until
the end of the file. This is the same as you described.
It also seems to me that there is no need to check the eof and to use
your DO
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