Re: [SIESTA-L] Still energy differences and BSSE corrections

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

Re: [SIESTA-L] Still energy differences and BSSE corrections

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

[SIESTA-L] ./optical

To all respected siesta users, I have compiled siesta with gfortran. After compiling optical from "utility" when I write ./optical

Re: [SIESTA-L] ./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