Re: [Wien] Telnes on low loss region

2016-02-26 Thread tran
You need to do only a post-scf single iteration with a dense k-kmesh (option -newklist). On Fri, 26 Feb 2016, Peter Blaha wrote: Yes it is. However: either lapwso OR hf, not both together. And: optic usually needs a very good k-mesh and for eps-1 (and E-loss) eigenvalues up to high energies,

Re: [Wien] Telnes on low loss region

2016-02-26 Thread Peter Blaha
Yes it is. However: either lapwso OR hf, not both together. And: optic usually needs a very good k-mesh and for eps-1 (and E-loss) eigenvalues up to high energies, so hybrids will get expensive soon. Am 26.02.2016 um 19:29 schrieb Laurence Marks: Thanks, I thought so. It would be nice to have

Re: [Wien] Telnes on low loss region

2016-02-26 Thread Laurence Marks
Thanks, I thought so. It would be nice to have the relativistic terms for low loss EELS. As a follow up, is optic compatible with (full) hybrids? On Feb 26, 2016 12:27, "Peter Blaha" wrote: > No. > For this you use the optic package. It gives the dielectric function, > but also directly the lo

Re: [Wien] Telnes on low loss region

2016-02-26 Thread Peter Blaha
No. For this you use the optic package. It gives the dielectric function, but also directly the loss-function. And you can add SO to the calculations if necessary. Am 26.02.2016 um 18:34 schrieb Laurence Marks: I suspect I know the answer, but I will ask anyway. Can Telnes be used for low-l

[Wien] Telnes on low loss region

2016-02-26 Thread Laurence Marks
I suspect I know the answer, but I will ask anyway. Can Telnes be used for low-loss EELS (0-40 eV) with relativistic terms, or only core losses? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien