[Wien] Enthalpy of formation of K2UCl5

their any problem with the approach? Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110415/4bf9e908/attachment.htm>

[Wien] MBJ potential for charged cells ...

I cannot verify your problem. I've created a small Si supercell with one Al atom and charged it. mBJ runs smoothly also for charged cells, there is (to my knowledge) no limitation.. Am 14.04.2011 19:29, schrieb Vladimir Timochevski: > Dear WIEN2K experts, > > I would greatly appreciate your adv

[Wien] Piezoelectric properties

Yes, for sure this would be a useful extension and I would do my best to support you when you want to implement this. I've never looked into details of this method, but honestly I expect that it is quite some work (also feasible). In case you consider such a major development, this woulb be a real

[Wien] MBJ potential for charged cells ...

Dear Prof. Blaha, Thanks a lot for your reply and for your tests. At least I know now that there should be no limitations from theoretical point of view. I will recheck my setup more profoundly ... Thanks a lot again. Vladimir. On 04/15/11 07:33, Peter Blaha wrote: > I cannot verify your prob

[Wien] Piezoelectric properties

Dr. Blaha, together with my colleagues, who have an expertise in Computer Eng., we eager to start working on this project immediately. Shell we address our inquires directly to you or some of your colleagues? Thank you Oleg >>> On 4/15/2011 at 7:02 AM, in message <4DA825B6.3040007 at >>> theo