[Wien] Optical calculation on the case without spin-orbit coupling

[Dong Su]

Dear Wien Users:

I tired to calculate the low loss EELS  of MgO, following Dr. Keast's paper
(Journal of Electron Spectroscopy and Related Phenomena, 143,(2005)97) using
reoutine for calculating the optical  properties(Ambrosh-Draxland and Sofo,
Computer Physics Communications, 175(2006)1-14).

First, I suppose it is a non spin-orbit coupling case, is it right?

Second, if the first is correct.

The what are the proper steps to calculate this case(after I have done the
normal SCFwith a smaller K)?
I think I can not just copy the detail of userguide 8.16.1 and 4.5.5.
I am confused by the information I read:

1 from the mail list:(
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007742.html  )

*  run_lapw
**  x kgen
** edit nacl.in2 "FERMI, TETRA 101"
** run_lapw -s lapw1 -e lcore
**  x optic
**   x joint
**  x kram*

2   a different one from the mail list:(
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-April/005143.html)

x kgen ( for making fine k-mesh)
x lapw1 -c (with this k-mesh)
x lapw2 -c -fermi (with change FERMI and TETRA 101,0 > 100)
x opticc -c
x joint
x kram.

3 from http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-October/005979.html:
1: regualr SCF:  run_lapw;
2. initso_lapw to run: run_lapw -so (-cc 10-5);
3. x kgen to increase the k number to 1300 and edit in2c to insert FERMI;
4. edit inop;
6. execute: run_lapw -so -s lapw1 -e lcore;
7. x opticc ¨Cso.

Could someone please help me out a startard/detailed procedure for this
problem?

The last question, is the flag -so necessary in the case of MgO?


Thanks a lot!


Dong

-- 
Dong Su
Center for Functional Nanomaterials
Brookhaven National Laboratory
Building 735
Upton, New York 11973
dsu at bnl.gov
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