ABINIT Discussion Forums

I am getting this error in ABINIT 8.0 --- !ERROR src_file: m_paw_dmft.F90 src_line: 366 mpi_rank: 21 message: | Someone changed the k-point parallelism again This is for a regular NSCF calculation with psp8 pseudos, so this is nothing to do with PAW or dmft, but this is not present using ABINIT 7.0 ...

You can always use the UNK in binary form: First, run ABINIT to produce the UNK binary files. Then run Wannier90 in stand alone mode to read the binary UNK files and to produce the .xsf files. Just keep : wvfn_formatted=.false. in the .win file, You need to add the input variables in w90.win to plot...

This is very strange.
What if you comment this flag?
wvfn_formatted=.true.

Are you running in serial mode?
This part does not work in parallel.

To my knowledge, Wannier90 deals with any boundary condition for transport calculations,
I think its better to ask for details in the Wannier90 forum.

Best wishes,
Tonatiuh

cut3D is interactive, so just follow the options,
additionally there is tutorial
http://www.abinit.org/doc/helpfiles/for ... _help.html

Hi prtwant 1 was to be used with an old version of WanT. The new ABINIT-WanT interface is inside WanT. There is a convertor from the WFK ABINIT format to ETSF: Use it as: [want]/bin/wfk2etsf.x o_DS1_WFK This will convert o_DS1_WFK into a wavefunction file in etsf format. Then in the input of WanT, y...

For transport in bulk systems you can use the package "conducti" this is within ABINIT. This uses the cubo formalism. For transport using the Landauer formalism you can use the WanT interface with ABINIT. (m) The interface is inside WanT, see the examples. You can also use Wannier90 to do ...

Hi,

This has been solved by Muriel Delaveau and Marc Torrent =)

Hello, I have been trying to get a large number of bands for a molecule, but the code does not writes correctly the wavefunction files when I get to a certain large number of bands. For instance, in my test case, I do a NSCF calculation with several datasets, I converge N number of bands, and in the...

Hi, the density is always in real space.
So, I should make a FFT

Hello,

Do you know where I can read the list of g-vectors in reduced or cartesian coordinates used for the density?
Or do you know which routine generates this?

ps. I am not sure I posted this in the correct place.

Best
Tonatiuh Rangel

Hi
The KSS format is not implemented for all kinds of pseudopotentials.
So, the only way to get around this is to change them.

Best
Tonatiuh Rangel

Hello, I want to use paral_kgb for a non-self consistent field (NSCF) calculation (iscf=-2) In despite of what I write in my input file, I always get the following warning: mpi_setup : WARNING - For non ground state calculation, set bandpp, npfft, npband, npspinor and npkpt to 1 npfft, npband, npspi...

Hi, If this is still of help. The radial function can be anything from 1 to 4 In the Wannier90 manual they explain the options from 1 to 3. Option 4 is only implemented in ABINIT, it uses a Gaussian radial function. This is the fastest option. The Wannier functions usually are not dependent on this ...

Thanks, now it works!

Hi Matteo,

I see in stdout:
Commande timeout inaccessible. Essayer cea_timeout

so there is something missing about timing
Do you know how to fix this?

I already tried to give a value for timeout:
../..//tests/runtests.py v1[1] -v --timeout=1000
But it did not work.



Best
Tonatiuh

Hi, This error comes directly from reading of the atomic data file. It means that the pseudo-potential (atomic-data) file was not created with a large number of points and that there should be some error related to this. The only thing that can be done is to regenerate the pseudo-potential file usin...

Hi everyone, Now that the old tests script has been removed, I would like to use the new python script. I build abinit in a directory: [ABINIT]/build Then, I compile and at the end I go to the directory tests, as usual: cd [ABINIT]/build/tests Then I launch a test using the new python script (follow...

It should work irrespectively on the order of atoms.
So this is likely a bug.
Could you point this out in "Proposed code modifications"?
Please include your input file, so that someone can track the problem.
Best wishes,
Tonatiuh Rangel

As far as I know wannier90 in ABINIT is no longer available for parallel runs. Could you run this dataset in serial mode? Then, I am not sure if this error is in the Wannier90 part. Do you have in the log file anything related to wannier90? There should be some messages about this. If not, this is r...

This is in:
[ABINIT]/doc/users/
there you will find the .pdf files

Not in ABINIT.
You could add the SO term to the hamiltonian with an external code, but this requires some coding.

There might be an issue with the netcdf format. I have never used this option, so I cannot help much. But one should be able to use the standard binary format and cut3d. There are several options with cut3d (e.g., to obtain the full potential all along the box, or along a vector, xmgrace format, etc...

This is not yet possible. Actually the GW part of the code is not connected to the _DOS or _WFK files. This could be easily coded in the future, if required. One way to see indirectly the wavefunction changes is to calculate the wannier functions. These are a Fourier transform of the Bloch functions...

Of course each system is different. To obtain good Wannier functions there is not a simple recipy, one has to try several times. Localized Wannier functions (with small spread) are needed to make a good interpolation. If you have large spreads, the interpolated bandstructure may have unphysical flut...