Re: [Wien] Single k-points HSE

Mailing list for WIEN2k users Asunto: Re: [Wien] Single k-points HSE Memory & time --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cry

Re: [Wien] Single k-points HSE

Memory & time --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobo

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 http://www.numis.northw

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 http://MURI4D.numis.northwe

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

[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 how