Re: [Wien] problems with convergence of SCF for AFM HoPtBi

Dear Xavier, "Fixed-Point" is the more mathematical term for "Self-Consistent". There is a lot of interesting math behind "Self-Consistent" that is not apparent. For instance, nasty oscillating problems may be related to what are called "Strange Attractors" (e.g.

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

Thank you so much Laurence for this explanation which definitely enlight my understanding! Could you just give me more hints. What do you mean by "fixed point solution" when you are speaking about the spins? Brainstorming session: I am a chemist but I can propose an idea without a clear

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

Quite a few things are going on "Under the hood" in these systems, so let me explain a little. For heavy atoms with large RMTs the initial pseudocharge (PW density inside the RMTs) from dstart is quite bad. In addition, unless you are careful to chose a "good" initial spin state in case.inst, the

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

I have exactly the same experience. It is really a matter of cooking to my point of view and strongly depends on the system and what is happening at the Fermi level. In my case I am using DFT+U+SOC for such systems. The hubbard term indeed allows to separate the 4f states. However, the SOC is

Re: [Wien] Mixer - Error, No feasible Pratt step

> > > I immediately tried and '*semicore band-ranges too large' **Error * > disappeared but it showed '*Mixer - Error, No feasible Pratt step'* Error. > This occurs when you try and run MSR1a and the RMTs are overlapping. You should check that the first line in your case.inm has "MSR1" not

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

I have exactly the same experience. It is really a matter of cooking to my point of view and strongly depends on the system and what is happening at the Fermi level. In my case I am using DFT+U+SOC for such systems. The hubbard term indeed allows to separate the 4f states. However, the SOC is

[Wien] Mixer - Error, No feasible Pratt step

Dear Technicians of WIEN2k,Hello, I am am user of WIEN2k v18.2.I have a problem of SCF calculations of my system. (The input and results are in below.)My system contains Gd, C and Mn atoms in slab cell.When I calculate the SCF cycle with DFT+U and DFTD3, it showed 'semicore band-ranges too large'

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

seems to be a more general problem with the rare earth and is related to the 4f electrons, I recently tested some pure RE elements (and compounds) and found that similar problems occur in most cases sometimes the cycles went smooth, and at a certain point rather everything (from ENE to MMI)