Re: [Wien] GaP NMR chemical shift question

Hi, the metal option works only with TEMP Fermi method in in2. Maybe you have TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong shielding. regards Robert On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote: Dear WIEN2k users We tried to use NMR package to verify GaP

[Wien] Output Coulomb potential

Dear staff: The purpose of my calculations is to get quantity coulomb potential of a certain system and I've already get the result. But I'm confused with the component of coulomb potential, is the contribution of core electron also counted in or just the valence electrons are calculated?

Re: [Wien] Output Coulomb potential

FYI, from slide 12 of http://indico.cern.ch/event/30902/session/19/contribution/95/material/slides/1.pdf : The coulomb potential Vc is a central quantity in any theoretical calculation (part of the Hamiltonian) and is obtained from all charges rho (electronic + nuclear) in the system. On

Re: [Wien] Error in Parallel LAPW2

You should check for ghoststate: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html You can try adjusting RMT or energy parameters: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html http://www.wien2k.at/reg_user/faq/qtlb.html If starting

Re: [Wien] Output Coulomb potential

It is the coulomb potential due to ALL charges in your system. This means the TOTAL electron density + nuclear charges. Am 21.04.2014 16:11, schrieb huimei liu: Dear staff: The purpose of my calculations is to get quantity coulomb potential of a certain system and I've already get the