[Wien] [Wien2k Users] c/a optimization with spin orbit coupling

[Gerhard Fecher]

yes
but did you try it ?

Ciao
Gerhard

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Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
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Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Sonntag, 4. April 2010 08:11
An: 'A Mailing list for WIEN2k users'
Betreff: [Wien] [Wien2k Users] c/a optimization with spin orbit coupling

Dear Wien2k users,
The optimize.job script shows the following
run_lapw –ec 0.0001 #-in1new 3 –in1orig
# runsp_lapw –ec 0.0001
# min_lapw –I –j “run_lapw –I –fc 1.0 –I -40”
…..
Now is spin orbit supported in c/a optimization?
That is to say, can I modify the first line to
Runsp_lapw –cc 0.0001 –ec 0.00005 –so #-in1new 3 –in1orig

I ask this question with respect to c/a optimization of f-elements
Any suggestions

Suddhasattwa