Search found 25 matches

by CHILL
Sat Apr 04, 2020 6:39 pm
Forum: Ground state
Topic: K-resolved projection of the eigenstates
Replies: 2
Views: 787

Re: K-resolved projection of the eigenstates

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
by CHILL
Wed Mar 18, 2020 4:50 pm
Forum: Ground state
Topic: K-resolved projection of the eigenstates
Replies: 2
Views: 787

K-resolved projection of the eigenstates

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
by CHILL
Tue Mar 17, 2020 1:53 pm
Forum: Ground state
Topic: Failing to relax a 2D structure
Replies: 3
Views: 1027

Re: Failing to relax a 2D structure

Thank you all for your help.
I translated my vectors to angstroms manually, and switched to reduced atomic coordinates.
That fixed the problem.
by CHILL
Mon Jan 27, 2020 2:30 pm
Forum: Ground state
Topic: Failing to relax a 2D structure
Replies: 3
Views: 1027

Failing to relax a 2D structure

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...
by CHILL
Wed Aug 07, 2019 1:33 pm
Forum: Ground state
Topic: How is the Fermi level defined in ABINIT
Replies: 0
Views: 1078

How is the Fermi level defined in ABINIT

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...
by CHILL
Tue Apr 02, 2019 10:31 am
Forum: Input file
Topic: Problems with convergence of wide ribbons
Replies: 3
Views: 920

Re: Problems with convergence of wide ribbons

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...
by CHILL
Thu Mar 28, 2019 4:51 pm
Forum: Input file
Topic: Problems with convergence of wide ribbons
Replies: 3
Views: 920

Problems with convergence of wide ribbons

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...
by CHILL
Fri Feb 15, 2019 3:57 pm
Forum: Ground state
Topic: Troubles with relaxation when using ABINIT 8.8.4
Replies: 8
Views: 2154

Re: Troubles with relaxation when using ABINIT 8.8.4

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...
by CHILL
Mon Feb 04, 2019 10:36 am
Forum: Ground state
Topic: Troubles with relaxation when using ABINIT 8.8.4
Replies: 8
Views: 2154

Re: Troubles with relaxation when using ABINIT 8.8.4

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...
by CHILL
Sun Feb 03, 2019 3:22 pm
Forum: Ground state
Topic: Troubles with relaxation when using ABINIT 8.8.4
Replies: 8
Views: 2154

Re: Troubles with relaxation when using ABINIT 8.8.4

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
by CHILL
Wed Jan 30, 2019 10:55 am
Forum: Ground state
Topic: Troubles with relaxation when using ABINIT 8.8.4
Replies: 8
Views: 2154

Troubles with relaxation when using ABINIT 8.8.4

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...
by CHILL
Tue Oct 02, 2018 10:28 am
Forum: Post-processing Tools
Topic: Non-collinear vectors in fold2bloch [SOLVED]
Replies: 2
Views: 1406

Non-collinear vectors in fold2bloch [SOLVED]

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...
by CHILL
Tue Jun 05, 2018 11:50 am
Forum: Ground state
Topic: PAW calculations output
Replies: 0
Views: 1110

PAW calculations output

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...
by CHILL
Sun May 13, 2018 9:08 pm
Forum: Input file
Topic: Symmetry in ABINIT
Replies: 3
Views: 1572

Re: Symmetry in ABINIT

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...
by CHILL
Sun May 13, 2018 11:58 am
Forum: Input file
Topic: Symmetry in ABINIT
Replies: 3
Views: 1572

Symmetry in ABINIT

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...
by CHILL
Fri Dec 01, 2017 2:40 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

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...
by CHILL
Thu Nov 23, 2017 3:53 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

2D phonon acoustic sum rule [SOLVED]

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 ...
by CHILL
Mon Nov 06, 2017 11:24 am
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

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...
by CHILL
Thu Nov 02, 2017 3:08 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

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...
by CHILL
Thu Nov 02, 2017 1:55 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

Dear mverstra,

Negatives are still there, but I will just ignore them then.
by CHILL
Thu Nov 02, 2017 10:53 am
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

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...
by CHILL
Wed Nov 01, 2017 11:22 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

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...
by CHILL
Wed Oct 18, 2017 1:17 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Re: Phonon DOS problem [SOLVED]

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...
by CHILL
Wed Oct 11, 2017 11:14 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 11384

Phonon DOS problem [SOLVED]

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 ...
by CHILL
Wed Oct 11, 2017 3:18 pm
Forum: Ground state
Topic: Relaxation problem
Replies: 1
Views: 1091

Relaxation problem

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 ...