Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

First question: I'd expect that a spin-polarized Au calculation converges to a zero moment solution, which should be identical to the non-spinpolarized one. Do the spin-polarized+so and non-spinpolarized+so calculations give the same DOS ?? Did you allow for symmetry break in the

Re: [Wien] XC fit for mBJ

OK...except the finite SH harmonic expansion suffers from aliasing, so (0,0) changes. I did a quick check and the default (14) is about 1E-6 off whereas going up to 31 was about converged to about 1E-7. On Wed, May 3, 2017 at 8:45 AM, Peter Blaha wrote: > Remember,

[Wien] Non-spin ploarized and spin polarized SOC for Gold

Dear colleagues With reference to my earlier post, which was concerned with the optical properties of gold with spin-orbit coupling, I have a query that I hope to find an answer for it. To calculate the dielectric properties of Gold (Au) I used spin polarized calculation and everything went

Re: [Wien] XC fit for mBJ

Remember, in output0grr we calculate just the average of grad rho / rho For this average inside the sphere, only the lm=0 term is essential, non-spherical terms of the fit of grad rho/rho do not enter. On 05/03/2017 03:39 PM, Laurence Marks wrote: I just had a look at *.output*grr* for an

Re: [Wien] XC fit for mBJ

I've never care about that. On Wednesday 2017-05-03 15:39, Laurence Marks wrote: Date: Wed, 3 May 2017 15:39:23 From: Laurence Marks Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users

Re: [Wien] Effective mass

Hi Fatima, Trying different numbers of points around H means that you will be changing the delta_K you take to fit the parabola. Besides this, you must also try a band structure with more K_points. Fix the delta_K and see how the effective mass changes with the number of points inside the

Re: [Wien] Effective mass

Thank you very much Luis for suggestion. I got the point just correct me. I enlarged the band structure near VBM and I see here I have a sharp parabola like shape *https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/fatima.bands.agr*

Re: [Wien] Effective madd

Hi Fatima, The effective mass approximation works near the band extrema (maxima and minima). You have to choose some points around them and fit the parabola. Try different number of points (distances from the maximum or minimum) and check the consistency of the calculated effective mass.

[Wien] Effective madd

Dear Wien2k Users, >From the band structure attached in below link I can calculate the electron effective mass using parabola fitting but I do not know how to calculate the hole effective mass as the shape of the VBM is not parabolic. I wonder if someone from the mailing list could help me.