[Wien] optical calculation

[Carrier, Pierre]

Dear Yushan,

It's difficult to figure out what kind of error you get. I succesfully did
optical calculations with SO for wurtzite-AlN and if you follow this
procedure:

run_lapw -so
x kgen
change TOT to FERMI
run_lapw -so -s lapw1 -e lcore
x lapwso -c               
x opticc -so
etc...

You should then get the optical transition matrix elements correctly.

Also, verify that the right number of kpoints in the file <case>.inop is
written (the first number in <case>.inop has to be consistent with your new
<case>.klist, generated by the last "x kgen" execution, not from your SCF)

Best wishes,
Pierre

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Pierre Carrier
Computational Materials Science Group, mail stop 3213
National Renewable Energy Laboratory,
1617 Cole Boulevard, Golden CO 80401-3393

email: pcarrier at nrel.gov
http://www.nrel.gov/cms/pierre.html
tel: (303)384-6482
fax: (303)384-6430
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^



-----Original Message-----
From: Yushan Wang [mailto:wys at UDel.Edu]
Sent: Tuesday, August 05, 2003 8:52 PM
To: 'wien at zeus.theochem.tuwien.ac.at'
Subject: [Wien] optical calculation


Dear users,
I always fail in calculating the optical properties although following the
guide of wien2k. who has some experience of it. your help would be highly
appreciated.

yushan

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