ABINIT Discussion Forums

Dear Eric,

Thank you very much for your response.
It is very good to know that such a useful feature is being developed.

Best regards, Mikhail

Dear experts and users,

For a given k-point I would like to project electronic eigenstates onto atomic orbitals (like PDOS does).
Can I do that in ABINIT somehow?
I am aware that it can be done in Wannier90, but for such a simple task I would like not to use different codes.

Best regards, Mikhail

Thank you all for your help.
I translated my vectors to angstroms manually, and switched to reduced atomic coordinates.
That fixed the problem.

Dear experts and users, I've been trying to relax a 2D Ga structure with no success. Could you please indicate what might be wrong? The structure has been successfully calculated by me or my colleagues in other DFT packages (QE, VASP). Thus, I started off with an almost relaxed structure, and I expe...

Dear experts, Could you please tell me how the Fermi level is defined in ABINIT? I have noticed that very often when I do non-scf calculations on refined k-grids and then check the integrated DOS I get different values for the Fermi energy. I mean that when I check the integrated DOS and look for th...

Dear Eric, Thank you for your response! Following your advice I tried to change variables you mentioned and diemac did the trick! I always have problems with diemac/diemix variables because I do not fully understand the physical meaning of those. Do you know where I can find detailed mechanisms behi...

Hello, I have been calculating decorated graphene ribbons of different width. Until some certain width the relaxation process goes smooth but after I hit this limit the behaviour of the scf cycles becomes really erratic. I attached a screenshot of one of those calculations and it can be seen there t...

Dear jbeuken, I have consulted the responsible person on our cluster. He ran some tests and the result was still unsuccessful, so now he is interested in more detailed information: 1. Which combination of Intel compilers + MKL (exact version) do you recommend 2. Which is your preferred ABINIT enviro...

Dear Eric, Thank you for your response! That is the output for the working version : === Compiler Suite === C compiler : intel16.0 C++ compiler : gnu16.0 Fortran compiler : intel0.0 CFLAGS : -O2 -xHost -ftz -fp-speculation=safe -fp-model source CXXFLAGS : -O2 -xHost -ftz -fp-speculation=safe -fp-mod...

Dear Eric,

Yes, the input was exactly the same. I just changed the ABINIT version in my submit script.
If you want, I can provide all the input!

Best regards, Mikhail

Hello, I have encountered a problem with my relaxation calculations. When I run the job using 2018 version of ABINIT (8.8.4) the whole relaxation procedure gives the exact opposite effect: starting from nearly relaxed structure I get something very much worse and eventually the calculations just cra...

Hello, I have a hexagonal lattice structure and I made a rectangular supercell out of it. I want to unfold the resulting band structure, but in the fold2bloch utility I cannot find a way to work with supercells whose vectors are not collinear with the primitive vectors of the original cell. Is there...

Dear all, I calculated FAT bands for a material. The output gives a lot of separate files, which are not very easy to put in MATLAB for reading and plotting. There is also fatbands.nc file which is much more convenient. But I can only find dos_fractions there and not really the coefficients that are...

Dear Eric, Thank you for your response! 1.This is the first (high symmetry) structure: 1.1 From the log file symlatt : the Bravais lattice is hP (primitive hexagonal) xred is defined in input file ingeo : takes atomic coordinates from input array xred symfind : exit, nsym= 12 symrel matrices, symafm...

Hello, I have a problem understanding how symmetry is implemented in the code. I calculated a structure with a hexagonal symmetry group. The group has 12 symmetry elements, and the corresponding irreducible Brillouin zone (BZ) in ABINIT was 1/12 of the whole BZ(Gamma-M-K-Gamma on the figure). I adde...

Dear Matthieu, Thank you a lot for your reply! Can you, please, answer two questions about abinit: 1. In anaddb there is a variable called ndivsm, that should be responsible for segmentation of paths for phonon band structure, but adding it to input file changes nothing and segmentation is still det...

Dear Matthieu, I have another question regarding phonons. I'm trying to calculate phonons for 2D structure using Acoustic sum rule. I attached two phonon band-structures: with and without ASR. On the picture with asr = 0, first band looks more like parabola in the vicinity of GAMMA point (First and ...

Dear Matthieu, Thank you for your reply!! But I still have a question about Eliashberg function. In A2F file the header says: # # ABINIT package : a2f file # # a2f function integrated over the FS. omega in a.u. # number of kpoints integrated over : 1600 # number of energy points : 400 # between omeg...

But that is what I did on Figure 1.(with blue dots) I used very dense mesh around Gamma and there is nothing negative at all. And everything else is not even close to 0. For DOS I used 40x40x1 grid: # # Phonon density of states and atom type projected DOS # # Energy in Ha , DOS in states/Ha # Tetrah...

Dear mverstra,

Negatives are still there, but I will just ignore them then.

Dear mverstra, Yes, I used tetrahedron above. I have the problem with first acoustic mode, so the only negative it can attain should be at/near the Gamma - point. That is why I studied it with very dense mesh grid around Gamma. (Figure 1 above) The lowest "square" of points lies exactly at...

Dear mverstra, Thank you for your response! I managed to to get rid of any negative frequencies in my phonon structure calculation (the one before anaddb) . (higher ecut in combination with a better relaxation and ecutsm worked, though it is really sensitive) Anyway, neither of my q points have nega...

Dear mverstra, I checked smearing again, it works. I was confused because when I ran anaddb with different smearings a value of smearing in the heading of DOS file was always the same. (I guess the heading of the file is not to be overwrited ) I checked for instabilities around Gamma point. Here are...

1. I calculated phonon band structure, that had an unstable part.(first band at Figure 1. around gamma point or 0 of x axis) Logically enough, DOS file also contains negative frequencies. 2. Using different values of rifcsph I managed to get rid of this instability in band structure. (Figure 2) But ...

This is maybe a stupid question, but anyway. I relaxed a structure, so the output is: acell 5.6536178713E+00 5.6536178713E+00 3.5015770549E+01 Bohr etota l -6.5707157781E+01 fcart 0.0000000000E+00 0.0000000000E+00 -3.5967159592E-06 0.0000000000E+00 0.0000000000E+00 4.8345461423E-06 0.0000000000E+00 ...