[QE-users] Mixing Beta Question

[Comer, Benjamin M]

Hello,

I’m trying to confirm the exact meaning of the mixing beta parameter in quantum 
espresso. I found this old mailing list post and just wanted to confirm with 
the developers that this is still accurate.

https://www.mail-archive.com/users@lists.quantum-espresso.org/msg01302.html

Thanks,
Ben Comer
Georgia Tech
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Local charge

[Comer, Benjamin M]

Mr. Hosseini,



I am not sure what type the local charges and magnetizations QE prints by 
default, but you should use a widely accepted method to calculate local 
charges, such as Bader analysis. I should note that there is no "correct" way 
to calculate a local charge. However, there are many ways to calculate charges 
developed by the community, each with it's own drawbacks (see Wikipedia link 
below.) I'd recommend using Bader charges, DDEC6, or the lowden charges printed 
out from the projwfc.x code in the quantum espresso suite(links below.)



https://en.wikipedia.org/wiki/Partial_charge



http://theory.cm.utexas.edu/henkelman/code/bader/

https://sourceforge.net/projects/ddec/files/

http://phya.snu.ac.kr/~nmcuong/board/physics/INPUT_PROJWFC.html



Hope it helps,

Ben Comer

Georgia Tech



>Dear All

>

>I need to compute local charge of atoms in my unit cell. As I checked, the 
>output of SCF provides local charge with the corresponding >magnetization. The 
>numbers are confusing. How can I compute the local charge?

>

>M.R.Hosseini

>Tarbiat Modares University, Department of Chemistry, Iran

___
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users