ABINIT Discussion Forums

Hello,

Are there any tutorials on calculating electrical conductivity?

Thanks,
Stacey

Hello,

Is it possible to calculate the electrical conductivity in different crystalline planes using Abinit?

I'm new to this type of calculation so any help would be appreciated.

Thanks,
Stacey

Hello,

Is it possible to calculate the electrical conductivity in different crystalline planes using Abinit?

I'm new to this type of calculation so any help would be appreciated.

Thanks,
Stacey

Hello,

What is the best way to do a single point calculation at a small ecut and then use the density file to start another calculation at a larger ecut? I am using PAW potentials.

Thank you!
Stacey

Hello,

What is the best way to do a single point calculation at a small ecut and then use the density file to start another calculation at a larger ecut? I am using PAW potentials.

Thank you!
Stacey

Hello, When using optcell 1, the documentation says it will allow "homogeneous dilatation of the three components of acell". What happens if I have a structure that only wants to expand in one direction? Will the other two cell vectors contract? Does optcell 1 allow for anisotropic dilatat...

I was able to work out some parameters that seemed to give stable trajectories: dtion --> 41.6 to 3*41.6. This gives a range of 1fs to 3fs vis 12.5 to 50. These settings seem to be pretty good: dtion 83.2 vis 25.0 The reason for the slow dtion is due to the fast vibrations of the hydrogen. Hope this...

Hi

Does anyone have any recommendations for dtion and vis for an isolate organic molecule when using "ionmov 1"?

Thanks!

Hello, Are there any potentials for the elements Cu, H, C, N, and O with a low ecut and for PBE? The potentials on the Abinit website have a convergence around 30. I'm looking to do largish slab calculations: acell 15.0 15.0 25.0 So I would like to have an efficient calculation (wouldn't we all). Th...

Hello,

On a single node, my etotal was -4.4223597790E+04 but when I tried on 2 compute nodes my etotal was -4.4217819731E+04...a 5.78 Ha difference. Any ideas why that would be happening?

Thanks!

Hello, I am attempting to study a compound absorbing to a copper surface. My cell size: ecut 30 acell 15.101 17.444 25.000 Angstr Is it possible to converge the scf at a smaller ecut and read it in as a starting guess for the ecut 30? Also, are there any good hints/tricks for running a large cell? T...

Hello,

I am attempting to look at the kpoint grid convergence but the energy increased as the grid size got bigger:

etotal1 -1.1016678839E+04
etotal2 -1.1013220577E+04
etotal3 -1.1012798679E+04
etotal4 -1.1012928525E+04

I've attached my input file.

Thanks for the help!
Stacey

Hello, I'm very new to planewave calculations; all of my experience is gaussian basis sets. I'm trying to get a feel for the kpoint grid. If all I want to do is geometry optimization of a slab of copper with a molecule absorbed to the surface, how should I be setting my ngkpt? Is it out to have a sp...