ABINIT Discussion Forums

raul,
how would you add the soc effect to the gw calculations?
And the way, does the new version of abinit supports GW+SOC?

Hello everyone:
Can I include spin-orbit coupling in gw calculations in abinit?

~hammouri
Cal State LA

Got abinit to work: ./configure CC="/opt/intel15/impi/5.0.3.049/intel64/bin/mpiicc" CXX="/opt/intel15/impi/5.0.3.049/intel64/bin/mpiicpc" FC="/opt/intel15/impi/5.0.3.049/intel64/bin/mpiifort" --enable-mpi --enable-mpi-io MPI_RUNNER="/opt/intel15/impi/5.0.3.049/inte...

Thank you, Eric, for your quick reply and help. I changed it to: --enable-impi \ --with-impi-prefix="/opt/intel15/impi/5.0.3.049/intel64" \ Just wondering if the parallel compile was included or not? Summary of important options: * C compiler : gnu version 4.8 * Fortran compiler: intel ver...

Dear all, I'm trying to build a prallel version of abinit, but got a problem. See below: Thank you in advance! ~hammouri Cal State LA ./configure \ --enable-mpi \ --with-mpi-prefix="/opt/intel15/mpi/5.0.3.049/intel64" \ --with-linalg-flavor="mkl" \ --with-linalg-incs="-I/opt...

Hi all,
Just wondering about the difference between YAMBO and ABINIT in the level of BSE calculations.

Best,
-mh
NMSU

hello,

Can abinit plot band structure within GW approx?

Thank you!
-mhm
nmsu

Thank you Luca for replying, but do u have an example or some lectures about this it would be more useful.

-mh

Hi all,
Can we get the exciton binding energy from abinit, if so how?

thank you in advance,

M. Hammouri
NMSU

I just tried the occopt=7 but not working !

Thank you gmatteo for your reply. As I mentioned the system I working on are insulators with large gap. I'm using the default value of occupy, see the input files.

Any answer.

Hello all,
I have problem running BSE, I have an interface between two insulators SrTiO3 and LaAlO3. but I got an error saying:
BSE code does not support metals
I do not know why it assumed metal and it is an insulator?

Best,
MH
ASU

Any help?

Hi all, I need to calculate the optical absorption of SrTiO3. I found when I use "bs_loband=1" and "nband=20", the results looks good compared with experiment. But when I increase # of band (e.g. nband=30)which the curve should get converge I noticed results go bad compared with ...

Jordan go and check all of my questions and you will find I am not rude!!!!

Why no one helping out?? what is the use of this forum if I post many questions and barely get answers????

Hello all,
How can I resolve this issue:
Calculating GW NLF dielectric tensor

--- !COMMENT
message: |
The GW_NLF dielectric complex tensor cannot be computed
There must be 6 different q-points in long wavelength limit (see gw_nqlwl)
src_file: Subroutine Unknown
src_line: 0

so I just noticed something;
in the second run of the input file of tbs_2.in, it is mention this:
irdscr 1 # Read the SCR file produced in tbse_1
so do I need to make it
irdwfk 1 # Read the WFK file produced in tbse_1

Hi guys,
If I need to increase the number of bands treated in BSE, which parameters should be changed in the first run input file?

Hi,
What does this error mean:
Wrong value for nkref: nkref= 64 nkbz= 3072 nkbzmx =6144
Best,
M

answer pls!!

Hello all,
How can I solve this error:
Cannot use LibXC functional because ABINIT is not compiled with LibXC !
Thank you!

Hello all,
Why in BSE tutorial input files they did not use :ixc?

regards,
MH

hello there,
from the tutorial of BSE:
nband2 105 # bands treated in the CG algorithm
nbandkss2 100 # bands written in the KSS file.
but they did not mention why they chose these numbers! this tutorial should be re-written!!