[Wien] A question about the implementation of XSPEC

, it seems that this factor has no effect on the spectral shape (although it does modify the absolute intensity) for K-edge spectra and has a small but possibly significant effect on L3-edge spectra (usually a relative increase in the amplitude of the spectrum at lower energies). Thanks, John

[Wien] A question about the implementation of XSPEC

that hfsd.f returned only an r-weighted Dirac spinor rather than an r^2-weighted spinor. I am sure you are correct though, I thought it very strange that the XSPEC code would be missing the dipole operator in the radial part. Thanks again, John McLeod On 2011-09-26, at 2:48 PM, Kevin Jorissen

Re: [Wien] mBJ for FeO

a reasonably accurate band gap - so I find it a bit curious that my approach fails for FeO. I would greatly appreciate a quick tip on how the original calculations in PRL 102 226401 were performed. Regards, John McLeod ___ Wien mailing list Wien@zeus.the

Re: [Wien] mBJ for FeO

an On Thu, 10 Dec 2015, John McLeod wrote: Hello all, I tried to calculate the electronic structure of FeO using mBJ. 1. I took the cubic FeO structure, made a 2x2x2 primitive supercell, relabeled the Fe sites "1" and "2" to get the appropriate AFM ordering, ran sgrou

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

situation. Regards, -John McLeod So I do not think SOC can be On 2016-11-10 10:02 PM, Peter Blaha wrote: I'm not the expert on that topic, but I think you mix up the two dielectric constants, which could be a semantic problem. To compare with a classic experiment, you may need to obtain the ionic co

Re: [Wien] Regarding to generate CH3NH3PbI3 cubic struct file for space group Pm-3m (221)

To add to what Gavin said, I previously used WIEN2k to calculate (pseudo-)cubic CH3NH3PbI3. This structure had some geometry optimization (hence it is not a perfect cube anymore) and internal positions were optimized with the MSR1a method. If you want to use that structure, the atomic