ABINIT Discussion Forums

Dear Users and developers, I want to do a full optimization adding (by hand) the following term eEZ*, into the force subroutine. Here e is the electron charge, E is an external electric field (only in one direction) and Z* is the effective charge (already calculated). I checked the code but I did no...

Dear Abinit users and developers, I wonder why the number of bands, for each k-point, should be even when nspinor is 2. I found it when reading the definition of nspinor variable: "When nspinor is 2, the values of istwfk are automatically set to 1. Also, the number of bands, for each k-point, s...

Dear Abinit users and developers,
Is Berry phase implemented for spinor wavefunctions?
Thanks

Hi,

Is it possible to perform full relaxation under the effect of an external electric field (ionmov=2 or 3 and optcell=2)?

Thanks.

Dear All, How can I start a calculation where the initial difference of spins up-down is 5 without using spinmagntarget? I have a Mn impurity and abinit starts the calculation with 159 atoms with spin up and 158 down instead of 161 and 156, respectively. I am using spinat 0 0 5 and LSDA+U unitary ma...

Hi,
I am doing a calculation with nspinor=2 and odd number of valence electrons. I am not doing spin-orbit interaction. So, I wonder why nband should be even?
Thanks.

Dear Professor Zwanziger,
The question is whether or not abinit has the capability to do spin polarized Berry's phase.
For a ferromagnetic system the up nband will be different from the down nband.

Thanks!

Dear jzwanzig, Thank you very much for your replay. My system is not metallic, it is a ferromagnetic insulator. I am working with nsppol=2, I have 317 valence electrons. The calculation does not even start, it crashes when checking the number of bands in initberry.F90 (line 462). I compared dtefield...

Hi,
I wonder whether or not it is possible to do a berry phase calculation for a ferromagnetic system.
I am getting and error that says:
"the number of bands is not the same for every k-point".
How can I assure the number of bans is the same for each k-point?
Thanks!

What is the prognosis for being to run spin polarized constant field calculations (nsppol=2, berryopt=14) parallelized?
Thanks!

Javier