Re: [Wien] Wien2k workshop 2018 ?

Dear wien2k users, Since I already got several requests, let me announce the date and location of our wien2k workshop in 2018. 25th WIEN2k-workshop Boston College, Boston, US, 12-16.June 2018 (More info later in the mailing list and at www.wien2k.at) It is

Re: [Wien] regarding k-mesh and tolf

Here is a link towards a paper which treats such systems using GGA and HSE06. Indeed, with GGA the band gap is nearly zero for some of them. https://arxiv.org/pdf/1706.08674.pdf The point is that it seems to me that it will not be too much problematic although your band gap is zero if the

Re: [Wien] regarding k-mesh and tolf

Thanks Sir for your valuable time for me.I will try to use PBE0. I am using PBE0  first time and do not know how much time wien2k will take for it. I will update here if I get an update. Anyway, I have calculated phonon bands using PBESol for my two systems (one showing zero bandgaps and

Re: [Wien] regarding k-mesh and tolf

Dear Xavier Sir, Sorry, I understood my mistake in my phonon bands. I must go for higher supercell distorted structures and the present bands are not the accurate one. However, the rest queries are still looking for the answer. PBE0 is good for optimization?From your experience how much time it