ABINIT Discussion Forums

This is the reply I got from Natalie Holzwarth: ------------------------------------------------------------------------------------- There are some outputs that were put in for diagnostics that are typically not used/needed. The outputs that are useful are wfn1, wfn2..... wfn7 assuming that you hav...

I have found the following in the atompaw source code in m ------------------------------------------------------------------------------------- WRITE(6,*) 'Found ', nbase,' valence basis functions ' WRITE(6,*) 'Allocating for ', mxbase, ' total basis functions' -------------------------------------...

Hello all, I am using the abinit version of AtomPAW to construct pseudopotentials for two elements: Mo and S. I am using the data files from atompaw website for now because I had some problems with those of abinit, but I don't think that is relevant for now. In the input file I have declared 5 valen...

This problems has not been solved yet, however, I the calculation seems to run for prtwant 1.

The problem is that I will need to run GW first, so I am looking for a way to get around this problem and print the band structure from GW.


Any ideas? Anyone?


Thank you

I solved this by using the following:

chksymbreak 0
symmorphi 0
nsym 1

Hello all, I have a problem running the Abinit to Wannier90 interface on Abinit v8.2.2. Abinit has been compiled with a combination of the following options: --enable-wannier90-v1=yes --enable-wannier90=yes --with-wannier90-libs="-L/opt/exp_soft/wannier90/2.1.0/lib -lwannier" lib_wannier90...

I have the same problem here.

--- !WARNING
src_file: m_io_kss.F90
src_line: 1409
message: |
Non-symmorphic operations still remain in the symmetries list
Program does not stop but _KSS file will not be created...
...

Is this somehow related to the occ command?

Dear all,

I am reading from F. Bottin slides on XPS with Abinit.

http://ftp.abinit.org/ws11/xps-new.pdf

Does anyone under stand what this phrase means:

"Create the core-hole self-consistently ("on the fly") by removing the lowest state during the electronic minimization."

Hello all,

Does anyone know how to create core levels in the valence in atomPAW?

Thank you.

Hello all,

Is there an example on the use of getcell and getxcart/getxred?

Thank you

Thank you for your answer. I've downloaded the new test files for GW as well as I was copying from an older version.

Thank you. Is this te reason I am getting this error i GW too, or is it unrelated? ------------------------------------------------------------------------------------ --- !ERROR src_file: chkvars.F90 src_line: 340 mpi_rank: 0 message: | Found the token GETKSS in the input file. This name is not one...

Hello,

Is the use of rcut variable for GW calculations for all three dimensions, can it be used only for one dimension, or is there another variable that can truncate the Coulomb interaction along only one real space direction?

I am having problesm with the prtcml and prtgeo variables. When I try to set the variable to 1 in my SCF calculation ---------------------------------- iscf 5 nstep 200 toldfe 1.0d-8 prtcml 1 prtgeo 1 --------------------------------- I get the following output: --------------------------------- ---...