Messages

1

General Questions and Answers / orbital resolved band structure calculation

« on: September 3, 2016, 22:56 »

Dear all,

How can i calculate an atomic orbital resolved band structure of periodic systems ?

Best wishes
LUCA

2

General Questions and Answers / Re: Band Structure of ICE I

« on: February 17, 2014, 14:53 »

I first used ATK to get the band gap of ice from band structure plot. This is a huge averaged band gap of 7-8 eV over all k points.
After that i used the external Abinit program which gives me no band gap for ice and
hence a metallic phase using the same functional for both programs (atk and abinit).

Any way, let me ask you in another way, what are the major differences between ATK and Abinit concerning band structure calculations ?

I asked it on Abinit Forum too, but still no answer.

Bests

3

General Questions and Answers / Re: How to set the mesh grid cutoff

« on: February 14, 2014, 18:29 »

Your mesh grid cutoff is an energy cutoff which corresponds to the fineness of the real space grid.
It should be the value for which your results converge generally!
Or to say it in another way you have to increase it till convergence is reached but it also depends in some cases on which properties you wanna calculate.

It does NOT depend on the number of the atoms generally, more atoms mean rather an increase in the computation time.

Bests

4

General Questions and Answers / Band Structure of ICE I

« on: February 14, 2014, 16:28 »

Hi all,

I am a bit confused.
I do a ground state calculation on Ice I using PBE functional.
I get a huge band gap of nearly 8 eV over all k points which seems to be correct as Ice is an insulator.
I do the same calculation using Abinit getting NO band gap and hence a metallic phase.

Abinit uses pseudo potentials and plane waves.
Attached is my Abinit ice I input file.

Bests
Luca