Re: [Wien] Born effective charge in GaN

Hello Shahrbano, I was able to compute the Effective charge of GaN using the structure files provided by Dr. Rubel. This is how it looks, >>> Z=(1.76267778062-1.7075251678616241)/0.02 Z=2.7576306379187954 My computed effective charge seems to almost the same as computed by Dr. Rubel. I think y

[Wien] Electron distribution

Dear All, I am recently calculating a mixed-valent system. I am wondering if we can actually calculate the electron distribution of such a system? What output files and parameters should I take into consideration? Thanks! Cheers, Jifeng -- Jifeng Sun Graduate Research Assistant National

Re: [Wien] ‘lapw2 -so’ hangs

Dear Peter, I have tried to narrow things down a bit. The subroutine ‘fermi_tetra’ gets stuck in the loop labeled ‘14’. Here is a code snippet: 498 4 K=K+1 499if(iloop0.ne.0) KPP(ILOOP0)=K 500 !para begin 501 ! testing 502 ! write(*,*)'reading k=',K,itap,

Re: [Wien] space group help

Respected Dr. Gosh Many thanks for your kind reply. I will now check it according to your suggestions. With thanks and kind regards, mamta On Mon, Nov 11, 2013 at 2:20 PM, Ghosh SUDDHASATTWA wrote: > Please import the cif file in VESTA and see how many atoms you have in 1 > primitive cell. Y

Re: [Wien] space group help

Please import the cif file in VESTA and see how many atoms you have in 1 primitive cell. You will get the answer.. There are three inequivalent atoms in your lattice, by the way... From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Ma