What is DZP-DZP for Fe (...)
Double zeta plus polarization for both 3d and 4s.
So your approach is perfectly fine.
Unfortunately, the results after that are not. :-( And just the energy
differences, since the geometry is almost the same as the PW calculation gives
you. For exa
What is DZP-DZP for Fe (...)
Double zeta plus polarization for both 3d and 4s.
The polarization orbital (only one) is applied atop of other orbitals in
the basis, i.e. you cannot have P for both s and d. That's why DZP-DZP
sounds weird.
other complicated things. How to take into acc
To all respected siesta users,
I have compiled siesta with gfortran. After compiling optical from "utility"
when I write ./optical
Hi Catrina,
Once you have run input:
./*input* < SysLabel.EPSIMG
you need only run *optical* without the redirect arrow:
./*optical*
This will automatically read the e2.dat file and provide you with the real
permittivity and other such things.
If you're performing a calculation on metals and yo
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