optical property calculation

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asaaravindh · #1 Post by **asaaravindh** » Mon Dec 10, 2007 8:40 am

Hello,

I am trying to calcualte optical properties of cdte , and I ran an scf calcualtion initially,
then did a non self consisent calculation specifying ICHARGE = 11, LOPTICS=.TRUE. and NPAR=1 in INCAR file
I got OPTIC file . Then I tried to run the OPTICS script ,and the following error is coming, "Error reading item 'OMMIN' from file OPTCTR".
This OPTCTR file should be created from the earlier runs itself or ,or after geting the OPTIC file, we have to make this file?
can anybody would advice me, what is the right procedure and about the above mentioned error?
thanks in advance,
asa

aron · #2 Post by **aron** » Tue Dec 11, 2007 10:09 pm

OPTCTR is the input file needed by the optical subroutine. Look on the Furthmuller page where you downloaded the subroutine and it gives you a sample input.

You just need this for your final analysis after OPTIC has been generated.
<span class='smallblacktext'>[ Edited Tue Dec 11 2007, 11:10PM ]</span>

asaaravindh · #3 Post by **asaaravindh** » Fri Dec 14, 2007 9:04 am

Thanks for your advice. I have created OPTCTR file , after running the script , obtained EPS and JDOS file...
asa

adebayo · #4 Post by **adebayo** » Tue Feb 17, 2009 9:50 am

Hi Asa,
I am trying to do opitcal calculations, could you please send me a copy of OPTCTR file? I can't find where to download. Thx.