ABINIT Discussion Forums

Dear Ty, Strange indeed, what about if you remove the nsppol, nspden and spinat flags since you have no magnetism? I would also remove completely autoparal flag because the error is associated to the algo used for parallelism and for DFPT paral_kgb is not working. Could you test this and tell us the...

Dear hmao, nph1l is the number of q-points in which the phonon frequencies will be computed and plotted, then you have to give the list of q-point directions by qph1l with a user defined path in the reciprocal space, as you have in your input file. I would advise to put more q-points to have smoothe...

Dear lilymali03,
Your problem is the same as in this post, at least the response is the same:
viewtopic.php?f=8&t=4476
Best wishes,
Eric

Dear jdonnelly87, Sorry, I did not notice your message before... Your problem is that you used the toldff flag to stop the SCF, which is using the residual on the forces to stop the SCF. However, all your atomic positions are in high symmetry positions such that all the forces on the atoms are stric...

Here is a possible example of installation of Abinit on Ubuntu 20 (it might not be the most optimized one but it works fine): Installation of compilers/libraries: - Compilers: sudo apt install -y g++ gfortran - MPI: sudo apt install -y openmpi-bin libopenmpi-dev - Mathematical libraries (not sure ho...

Dear Yin Shi, It sounds like it is not clear what is implemented exactly. In the following presentation (slide 53): https://pitp.phas.ubc.ca/confs/sherbrooke2014/archives/DFT_with_ABINIT_Gian-Marco_Rignanese.pdf it is mentioned the PRL of Marzari for occopt=4/5 but if I grep this PRL reference in Ab...

Dear Ying Shi,
In the limit of what I understand, the PRL paper you mention would correspond to the cold smearing implemented within occopt 4/5, it is not the case?
Best wishes,
Eric

Dear zjuer,
I don't see it would be a problem with hgh pseudos, but I would advise you to use the latest and well tested pseudos from pseudodojo project, which also require lower ecut than hgh:
http://www.pseudo-dojo.org/
Best wishes,
Eric

Dear Ying Shi,
Isn't it one of the occopt=4, 5 or 6?
Do you have a reference paper/thesis for the smearing you want (just to certify that it is not one already implemented)?
Best wishes,
Eric

Unfortunately, they don't give the basic parameters necessary to regenerate the potentials with ATOMPAW (you can see the tuto https://docs.abinit.org/tutorial/paw2/ ): - What is the radius of the PAW sphere - What is the generation scheme for the pseudo partial waves (Bloechl, Vanderbilt, etc?) - Wh...

Dear Miro,
This looks strange since the tuto and tests are used to test Abinit on several architectures/compilers.
What are your compilers and on which architecture (and waht return abinit -b)?
Best wishes,
Eric

Dear Miro,
In my remember Abinit do not read the UPF format, somebody might correct me if not...
Best wishes,
Eric

Dear Miro, Sounds like it is a problem in the psml files, which do not include the SOC. Could you make a test (possibly with the v9.x version) and tell me if it is still problematic. If so I can regenerate the ones you need with SOC in the mean time we update the whole pseudodojo table. Best wishes,...

Dear Miro, OK, great news that the potentials are free, but I don't know how to convert POSCAR... The best would be that the authors of the pseudos give you all the parameters they used to generate the atomic data and try to re-generate them with ATOMPAW generator such that it'll be readable by much...

Dear Miro,
I would say that VASP forbid what you are asking because it is not free licensed and so the pseudos, this is not a question to Abinit but to Vasp dev.
Best wishes,
Eric

Dear abgs01, You have a 2x2x2 supercell such that the zone boundary points of the unit cell (with 1/2 coordinates, i.e. X, M, A, etc) are folded into Gamma point of the supercell. You have to use an unfolding method if you want to recover the right dispersion but it depends what you need, if it is t...

How to build the input file for a crystal is explained in the tutorials of Abinit. Now, which pseudos and which functional to be used, one can look at the literature to see what has been used before. Here, Fe is probably magnetic such that PAW and DFT+U should probably used with PBEsol for example. ...

Dear John,
A first basic question that you might have done but did you merge all the DDB files outputed during your calculation (with mrgddb)? It looks indeed strange that your main calculation has done it but the anaddb program is complaining that it is not there.
Best wishes,
Eric

Dear athenawang ,
I think this is beyond Abinit user question and you have low chance to get a response (but we never know!), you should ask your question to a more dedicated "IT" forum...
Best wishes,
Eric

the array [3, natom] for the spinat, does it represent 3 coordinates and number of atoms according to xred? In my case I have 30 atoms and have set the magnetic moment to 4 for the Mn positions along the z-coordinate. spinat 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 #Mn atoms 0 0 4 0 0 4 0 0 4 0 0 ...

Dear Suman, A general comment: you use a grid of k-point of 1x8x8 and your cell parameters a, b and c are 28 ,37 and 40 respectively. This does not make sense becauase the k-point length is inversely proportional to the cell length such that having 1 kpoint for 28 Bohr and 8 for 37 and 40 is inconsi...

I was hoping to get 0.2% ~ 0.1eV accuracy, but this may not be practical. Then, according to your convergence test, you have to use a large enough ecut to reach this precision... There is an oscillation in the tolvrs and toldfe values in the output file. Also, there is an oscillation in the vacuum ...

OK, great!
The symrel are indeed duplicated with a translation vector that you can see in the output file through tnons.
Best,
Eric

I have 16 gB RAM and a quad core i7(I installed with make mj4 but still shows 1 proc during calculations, but I assume it still uses 4 since it is relatively fast), but would like to use the GPU cores later if possible. Right now I don't know really how to install the GPU support. I would need help...

Dear Eric So you mean that I have to list all atoms in the unit cell at all times? I thought the spgroup was able to use symmetry operators and construct the whole cell by providing the Wyckoff positions of the assymetric cell. Yes, you have to list all atoms of the unit cell, Abinit does not recon...