I have got the vasp5.2 package just now. Should i take a scf calculation then take a non-converge calculation by setting LOPTICS=true to perform the optics calculation?
If i do such a calculation, wihch parameters is very important for the optics? How can i control the output energy range of the dielectric ?
BTW, can i got the band-band transitions for the optics properties using vasp5.2?
how to calculate the optics using vasp5.2
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tigeryzz
how to calculate the optics using vasp5.2
Last edited by tigeryzz on Mon Nov 16, 2009 1:47 am, edited 1 time in total.
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tigeryzz
how to calculate the optics using vasp5.2
Could anybody help me to solve these problems?
Thanks very much!
Thanks very much!
Last edited by tigeryzz on Tue Nov 17, 2009 7:39 am, edited 1 time in total.