Hello,
I want to get the optics matrix elements, so added the lines
LOPTICS = .TRUE.
NPAR = 1
in my INCAR file, but nothing happens. I was expecting a new file, but I didn't found any new file.
Anyone knows what's happen?
Regards
Optical properties
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lsam
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Optical properties
Last edited by lsam on Thu Sep 27, 2007 3:48 pm, edited 1 time in total.
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admin
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Optical properties
the data should be written on file 'OPTIC'
please check whether you have used PAW potentials ?(if not, LOPTICS is reset to .false.)
please check whether you have used PAW potentials ?(if not, LOPTICS is reset to .false.)
Last edited by admin on Fri Sep 28, 2007 8:57 am, edited 1 time in total.
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irene
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Optical properties
1) First, you have to run a SCF calculation (with ICHARG 1) to get an initial CHGCAR.
2) Then perform a non-selfconsistent calculation (changing ICHARG to 11 to read the prevously calculated CHGCAR) with LOPTICS=.TRUE. and NPAR=1
2) Then perform a non-selfconsistent calculation (changing ICHARG to 11 to read the prevously calculated CHGCAR) with LOPTICS=.TRUE. and NPAR=1
Last edited by irene on Fri Sep 28, 2007 9:01 am, edited 1 time in total.
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lsam
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Optical properties
Ok, I was using US potentials.
Thanks for your help.
Thanks for your help.
Last edited by lsam on Fri Sep 28, 2007 9:16 am, edited 1 time in total.