Re: [Wien] charge fluctuation problem

​thank you dear Laurence for your reply. I used these parameters: RMT (Mn)=2.20 RMT (Nb)=2.32 RMT (As)=2.25 a.u. RKmax=8 k-point=8000 points which lead to 256 special k-points. cut-off energy = -6.5 and 7 Ry mixing factor = default value. and finally i do not use U potential.

Re: [Wien] Single k-points HSE

Hi, what is the issue with non parallel lapw1/lapw2? F. Tran On Fri, 26 Jun 2015, Laurence Marks wrote: Dear All, Has anyone tried to do a single k-point HSE calculation for a surface, I.e. gamma point, and can share information? ( I know that there is a small issue with the non parallel

Re: [Wien] Single k-points HSE

The first one to establish (I believe) weights or similar. By default this is not -p, so will crash for a large system. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] Single k-points HSE

why? On Fri, 26 Jun 2015, Laurence Marks wrote: The first one to establish (I believe) weights or similar. By default this is not -p, so will crash for a large system. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University

Re: [Wien] how to cut a surface

Dear Fedor,There is a very nice utility in WIEN2k, i.e., structeditor as provided by Robert Laskowski, which can be used not only for making supercell, but also for surface, and many other helpful relevant things. For more information, you would look for structeditor in the usersguide,

[Wien] Single k-points HSE

Dear All, Has anyone tried to do a single k-point HSE calculation for a surface, I.e. gamma point, and can share information? ( I know that there is a small issue with the non parallel lapw1/lapw2 in the first iteration, but I think I know how to work around that.) If not, perhaps comments on