ABINIT Discussion Forums

Dear Ashish,
Just before anything else, is the Fermi level at the same energy position for both band structure and DOS when you compare the two?
Best wishes,
Eric

Dear horsfielda,
Regarding the overlap problem, you can increase pawovlp to 10-to-15% with reasonable results.
Best wishes,
Eric
Note that running Hybrid functionals on 217 atoms can be heavy depending on the CPU/Memory you have access to, I guess you know what you are doing.

Dear Hammouri, In your config you mention the path --with-mpi-prefix="/opt/intel15/mpi/5.0.3.049/intel64" \ and then you have the following path for mpif90: /opt/intel15//impi/5.0.3.049/intel64/bin/mpif90 In one case you have /mpi/ and in the other /impi/, could it be the problem? Cheers, ...

Dear Asier, Regarding your Warning, does it prevent your calculation to continue? Sounds like your ecut could too small, how much is your ecut? However, according to what you say (it works locally but not on the supercomputer) it is possible that it comes from compilation flags you use there. Regard...

Dear Mustafa, You can resubmit your job by increasing our dilatmx (1.06 or 1.08 or 1.10), this means that your cell relaxation is quite large. If you need dilatmx way beyond 1.1, this probably means that your initial cell is far from the ground state one, though other reasons can be at the source of...

Dear Azier, I would advise you to use the pseudopotentials from Pseudodjo project: http://www.pseudo-dojo.org/ You can see the related paper on ArXiv (the paper will come out in the next days): https://arxiv.org/abs/1710.10138 I have used them with VCA and it worked quite well: https://pubs.acs.org/...

I don't know if SOC will be problem or not with VCA, this is why it is better to check. Regarding the pseudopotential, it might be more interesting to use the one of pseudodojo (reduced cutoff w.r.t. HGH). They are not made with SOC but I can do that for you if you are interested (I actually already...

Dear Asier_Z
Did you test your system without spin-orbit coupling first? I've never used SOC with VCA so far and don't if anyone did it before.
Which pseudopotential files are you using?
All the best,
Eric

Dear GSRush,
I cannot read the link of your makefile output, could you just send the latest lines with the error messages?
Otherwise, why not using make multi multi_nprocs=XX?
Best wishes,
Eric

Dear V. Pontikis, I don't know about this BUG error message, but I already see some problems in your input with the definition of atoms: ntypat 32 # There is only one type of atom znucl 29 74 # The keyword "znucl" refers to the atomic number of the natom 32 # There is only one atom per cel...

Dear Mustafa,
I would advise you to use ecutsm = 0.5 and 1.1>dilatmx>1.0 (you start with dilatmx=1.02 for example).
Let us know if this improves your boxcut problem,
Best wises,
Eric

Hi Joe, I started to use complex in the following routine: 56_xc/dfpt_mkvxc_noncoll.F90 which sounds working. However, I didn't make an automatic test yet so I don't know the transferability of it. Should do this automatic test this week... I think we should go toward complex in the future because i...

Dear mleitner, The symmetry routine is not yet ready for non-collinear magnetism... Sorry about that, we should add a warning in the code. Although, if the GGA gave you problems of convergence, try also LDA. You might also have to reduce the diemix and diemixmag flags to improve convergence too. We ...

Dear Robin, What you want to do is to apply a magnetic field on your system and see its response? If you want to be restricted to the Zeeman response (spin response and not orbitals) then you have the zeemanfield input variable that allows you to apply a zeeman magnetic field to your system. Let me ...

Dear Bindiya,
Did you try to reduce the precision at which Abinit detect the symmetry? I just looked quickly and see that the positions an cell parameters you have in your input have some deviations after the 5th/6th digit.
The input flag to do that is tolsym.
Best wishes,
Eric

Dear Dahame,
You might find your CIF file on the Materials project website (?)
https://materialsproject.org/
Best wishes,
Eric

Dear brahimlag,
The NLO DFPT+PAW is under development right now and is not yet ready for production.
Best wishes,
Eric

Dear Fernando,
If you are using the pseupotentials generated with ONCVPSP (i.e. pseudo-dojo/new Abinit web site pseudos with the psp8 format), you might find some clarifications of your question in the Don Hamann paper:
http://journals.aps.org/prb/abstract/10 ... .88.085117
Best wishes,
Eric

Dear Gabriel, Can you attach your output file to see a bit more the details? Your divergence looks quite strange, it sounds like a compilation problem (I mean the optimization flags you used that can induce some errors, which cumulates over the iteration steps) but I'm not sure. Can you also send us...

Hi Eric,
Unfortunately, the stress has not been implemented for metaGGA, so you have to do it from the Energy vs Volume curve.
Sounds to be the same in several other codes, no stress implemented for metaGGA...
All the best,
Eric

Hi Eric,
Sorry for the misunderstanding, I though PBE was not working too!
OK, then this sounds indeed a Meta-GGA specific problem and I'm less specialist of it. Let me warn some more specific guys who can have a look on that!
All the best,
Eric

Dear bmatt, The phonon vectors printed in anaddb are the eigendisplacements (and not the eigeinvectors) and they are normalised with the mass matrix as follows: <e|M|e>=1 where |e> are the eigendisplacements and M_ij=sqrt(M_i*M_j) with M_i the mass of the atom i. Hope this can help. Best, Eric

Hi Ben,
I think you can simply do carriage returns and the code will continue to read in the next lines.
All the best,
Eric

Hi Visum, This is because you have to link Abinit with Netcdf file format (giving the .nc files) as follows in your configure.ac file (if you made one): with_netcdf_incs="-I/netcdf-installation-path/include" with_netcdf_libs="-L/netcdf-installation-path/lib -lnetcdf -lnetcdff" wi...

Hi Eric, I went through your problem and on my side I find the same cell parameter if I relay or if I do single point energies. I did it with PBE and the norm conserving pseudopotential coming from the Abinit table (ONCVPSP generator/pseudo-dojo), so I don't know what is wrong in your calculations. ...