[Wien] A basic question about full hybrid functional calculation

Hi, All: According to the link: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html It seems that it's impossible to realize atomic position relaxation with full relaxation functional. Then, does it mean that the forces obtained with MSR1a are all wrong? I'm also

Re: [Wien] A basic question about full hybrid functional calculation

Forces for full hybrid functionals are wrong. The same when SOC is included whatever is the functional used (LDA, GGA, LDA+U, etc.). However, for on-site eece hybrids (without SOC), forces are ok. Onn, 31 Jan 2016, Hu, Wenhao wrote: Hi, All: According to the link:

Re: [Wien] A basic question about full hybrid functional calculation

As a clarification, this means that neither MSR1a nor PORT will work correctly with full hybrids or SOC. What could be done is to incorporate a code such as PRAXIS (e.g. https://people.sc.fsu.edu/~jburkardt/f_src/praxis/praxis.html) into PORT do do a derivative-free optimization. If anyone is

Re: [Wien] A basic question about full hybrid functional calculation

Wenhao, I do not know about the MSR1a, but sometimes the unrelaxed structure can give you very wrong results, a curious example is Bi, which has a structure very close to cubic P, but if you put it as cubic P the results are completely different. Now, relaxing a structure is

[Wien] case.clmsum_so and case.clmsum files

Dear Wien2k authors and users I‘m interested to study the topology of electron charge density of these cases using the critic2 code. To calculate the electronic structures, I used the wien2k13.1 using the B3PW91 with alpha=0.2 and PBE-GGA exchange-correlation functionals. The spin polarization

Re: [Wien] A basic question about full hybrid functional calculation

One thing is the relaxation and another is a calculation of electronic properties; the better the functional the better the results. Pablo Thank you all for the suggestions. I was considering doing a full hybrid functional calculation. Since the

Re: [Wien] A basic question about full hybrid functional calculation

Thank you all for the suggestions. I was considering doing a full hybrid functional calculation. Since the corresponding structure optimization is not implemented so far, I may postpone it until I have extra node to try it. BTW, as Pablo mentioned in his post, a unrelaxed structure can give a

Re: [Wien] BerryPi

Dear Oleg, Thanks a lot. I can find my mistake now. I will try for an insulator. On Mon, Feb 1, 2016 at 6:17 AM, Oleg Rubel wrote: > Well, the fractional occupancies indicate that this is a metal. I afraid > you cannot proceed with he effective charge calculation. BerryPI

Re: [Wien] BerryPi

Well, the fractional occupancies indicate that this is a metal. I afraid you cannot proceed with he effective charge calculation. BerryPI implies the presence of a band gap. > So if i have understood you, I have to rerun init_lapw after the displacement. Not quite, you need to change the order