Search found 611 matches

by mverstra
Wed Mar 27, 2019 3:11 pm
Forum: Python interfacing : Abipy ecosystem
Topic: Thermal conductivity [SOLVED]
Replies: 1
Views: 12537

Re: Thermal conductivity [SOLVED]

These files contain the resistivity or _electronic part of_ the thermal conductivity, first in atomic units, then in SI units (there is an additional column, see the file header for more details), as a function of T.
by mverstra
Wed Mar 27, 2019 3:09 pm
Forum: Response calculations
Topic: ANADDB calculation of silicon
Replies: 3
Views: 2792

Re: ANADDB calculation of silicon

The q points should be a homogeneous grid (here 2x2x2) and usually centered at Gamma (shiftq 0 0 0). You can reduce them by symmetry and then complete the dynamical matrices again inside anaddb. To get the irreducible list of q, run a normal ground state (in another directory with low ecut and nband...
by mverstra
Tue Mar 26, 2019 5:52 pm
Forum: Configuring and compiling ABINIT
Topic: LDA+U for phonon and electron-phonon calculations [SOLVED]
Replies: 1
Views: 3402

Re: LDA+U for phonon and electron-phonon calculations [SOLVED]

In principle everything works, in practice no one has tested it. If you do so and have feedback, please write me with your experience. After the abinit calculations, the anaddb runs do not care about the content of the Hamiltonian, so PAW, LDA+U etc... do not matter any more. good night, and good lu...
by mverstra
Tue Mar 26, 2019 5:50 pm
Forum: Response calculations
Topic: ANADDB calculation of silicon
Replies: 3
Views: 2792

Re: ANADDB calculation of silicon

First off, you have 2 atoms, and left rfatpol 1 1. It should be rfatpol 1 2 You should also check that you have all of the q-points. Should be ok, but I suspect that you just copied from the FCC Al case: in the general case you need to redetermine them for every symmetry group / system. Also see the...
by mverstra
Tue Mar 26, 2019 5:44 pm
Forum: Ground state
Topic: tetrahedron table [SOLVED]
Replies: 2
Views: 3265

Re: tetrahedron table [SOLVED]

Hello,

short answer, no, this is not output. If you are feeling courageous, you can check the routines called *tetra* and hack them to print out the tables you want.

prtdos gives you the choice of gaussian or tetrahedron, btw
by mverstra
Mon Mar 18, 2019 9:48 pm
Forum: Other tools and postprocessing in ABINIT
Topic: Some wanings and comments to get elastic [SOLVED]
Replies: 2
Views: 3815

Re: Some wanings and comments to get elastic [SOLVED]

Hello, these are all warnings, not fatal and not errors. Most of them are quite explicit actually. Also note that for the most part these have nothing to do with elastic constants and post processing in general. NB: you have told us nothing about your system. Please read the nettiquette and provide ...
by mverstra
Wed Jan 23, 2019 10:23 am
Forum: Other tools and postprocessing in ABINIT
Topic: Non-collinear vectors in fold2bloch [SOLVED]
Replies: 2
Views: 3775

Re: Non-collinear vectors in fold2bloch [SOLVED]

And further, no, afaik it does not support "non diagonal" supercells, as you write in your original post.
by mverstra
Wed Jan 23, 2019 10:22 am
Forum: Other tools and postprocessing in ABINIT
Topic: Conversion of default unit of DOS to states/eV [SOLVED]
Replies: 4
Views: 7024

Re: Conversion of default unit of DOS to states/eV [SOLVED]

cell means per unit cell. You always need to normalize this way as the DOS is extensive otherwise. NB: if you have several formula units you may need to divide by that number as well to compare to other literature The nsppol coefficient is taken into account. If you have a spin polarized system, you...
by mverstra
Wed Jan 23, 2019 10:17 am
Forum: Other tools and postprocessing in ABINIT
Topic: warning in the process to get DDB file [SOLVED]
Replies: 2
Views: 3561

Re: warning in the process to get DDB file [SOLVED]

Hello, warnings 1,2,4,5 are not a big deal (the negative charge is a bit huge but it might be due to the alchemy or just the initial iterations) 3 - well, depends if you use the netcdf file, of course... 7 - you need more iterations - how bad it is depends on where you got to. You should always chec...
by mverstra
Tue Nov 27, 2018 5:02 pm
Forum: Response calculations
Topic: Kxc not implemented for GGA!
Replies: 10
Views: 6972

Re: Kxc not implemented for GGA!

This actually has been implemented. A new release has come out recently with gga paw phonons properly activated. Which version are you using?

Please check the release notes for the last public releases eg
https://docs.abinit.org/about/release-notes/
by mverstra
Fri Oct 12, 2018 4:10 pm
Forum: Response calculations
Topic: DDBS [SOLVED]
Replies: 4
Views: 4872

Re: DDBS [SOLVED]

Hello _all_ DFPT runs should be done with kptopt 3 so change line kptopt3 2 # Modify default to use time-reversal symmetry etc... The trouble is that perturbations reduce the symmetry, and the code itself has to find the small group, and then always reduces the k by symmetry, including TR (you have ...
by mverstra
Tue Oct 09, 2018 3:38 pm
Forum: Configuring and compiling ABINIT
Topic: abinit 8.4.2: netcdf fallback not working?
Replies: 3
Views: 4618

Re: abinit 8.4.2: netcdf fallback not working?

Hello both, could you 1) try with the most recent release version of abinit, just in case, and 2) confirm that your ground state runs produce (or not) GSR.nc files? If the latter does work, it means that the code is compiled fine, and there is a clash in the anaddb source code or version somewhere. ...
by mverstra
Fri Oct 05, 2018 10:01 am
Forum: Response calculations
Topic: Segmentation fault (core dumped) problem in NLO calculation [SOLVED]
Replies: 5
Views: 8338

Re: Segmentation fault (core dumped) problem in NLO calculat [SOLVED]

Hello A first problem is rfatpol in dtset 4. It needs to be "1 natom" to be sure all of the needed perturbations are done. Those are the blocks missing from the dynamical matrix (at gamma only here) and so the Raman coefficients and born effective charges are incomplete. Please do all of t...
by mverstra
Fri Sep 07, 2018 11:25 am
Forum: Response calculations
Topic: Nonlinear tensors of LiTaO3 and LiNbO3 [SOLVED]
Replies: 4
Views: 5586

Re: Nonlinear tensors of LiTaO3 and LiNbO3 [SOLVED]

This is thinkable, but extremely complex. You would probably want to do it with mathematica and dump the code directly. For some terms this is what Don Hamann did in the original implementation of the strain DFPT.
by mverstra
Thu Sep 06, 2018 11:26 pm
Forum: Response calculations
Topic: Schottky barrier height in Metal/semiconductor junction
Replies: 3
Views: 2934

Re: Schottky barrier height in Metal/semiconductor junction

Have a look at the tests directory, version 4 tests 41-45 in files
~abinit/tests/v4/Input/t41.in
etc...
and the manual in
~abinit/doc/macroave/

I thought there was a tutorial but can't find it right now.
by mverstra
Thu Sep 06, 2018 1:44 pm
Forum: Response calculations
Topic: Nonlinear response calculations with PBE functional
Replies: 2
Views: 3207

Re: Nonlinear response calculations with PBE functional

Another trick is to do everything in GGA (structure GS phonons) up to the 3rd derivatives, and force those in LDA with and explicit "ixc" for the final DFPT calculations. There will be a warning, but many people use this approximation as the GGA 3rd derivatives (not to mention above) are a...
by mverstra
Thu Sep 06, 2018 1:40 pm
Forum: Response calculations
Topic: Phonon DOS problem [SOLVED]
Replies: 17
Views: 18649

Re: Phonon DOS problem [SOLVED]

Hi Mikhail, I believe we discussed this offline, but for the record: 1) the ndivsm variable works, at least in the latest abinit/anaddb versions. 2) The negative values come from the interpolation of the |g_kk'|^2 by a Fourier transform. Though the values on the FT grid are positive, the interpolati...
by mverstra
Thu Sep 06, 2018 1:36 pm
Forum: Response calculations
Topic: crazy results with vDW df2 [SOLVED]
Replies: 2
Views: 4576

Re: crazy results with vDW df2 [SOLVED]

Hello, indeed, the phonons are coded with the Grimme D3 functional (and work fine) but not the DF2, which is basically in production for the ground state, but has not yet been added to the DFPT. Do you need the DF in particular or just a decent vdw (ie D3 is enough)? Your phonons are probably bad be...
by mverstra
Thu Sep 06, 2018 1:33 pm
Forum: Response calculations
Topic: Strange divergence in phonon calculation
Replies: 15
Views: 16558

Re: Strange divergence in phonon calculation

You can also try
1) other PAW potentials (eg GBRV or the latest JTH which are coming out soon)
2) to precondition the SCF cycle, as for the ground state, with diemac (say a value below 10 to avoid charge sloshing in the vacuum)
by mverstra
Thu Sep 06, 2018 1:30 pm
Forum: Response calculations
Topic: Schottky barrier height in Metal/semiconductor junction
Replies: 3
Views: 2934

Re: Schottky barrier height in Metal/semiconductor junction

Hello, this is probably in the wrong forum but anyhow: The simplest and first approach would be to calculate a slab of the metal and another of the semiconductor, and calculate the average electrostatic potential going into the vacuum using macroave (there is a tutorial). This gives you a work funct...
by mverstra
Fri Aug 03, 2018 11:39 am
Forum: Response calculations
Topic: Elastic properties
Replies: 7
Views: 6440

Re: Elastic properties

It is not possible to use PAW with NC potentials. In QE I think this is an option because all of their potentials are in the same format, but it's still unorthodox (evil and wrong) to mix the two. If you give abinit NC potentials in the files file, it will not run PAW. If you give it a mix of paw an...
by mverstra
Mon Jul 30, 2018 11:19 am
Forum: Response calculations
Topic: Elastic properties
Replies: 7
Views: 6440

Re: Elastic properties

Hi Nawzad, what does "gamma point is not relaxed" mean? Do you get something absurd, 10% off, 20%? Also, first tell us how close you are in lattice and structure. Some datasets may have "finished" all of their iterations, but if the tolerance is not satisfied the results will be ...
by mverstra
Mon Jul 30, 2018 9:54 am
Forum: Response calculations
Topic: Elastic properties
Replies: 7
Views: 6440

Re: Elastic properties

What does "the results are not correct" mean? You show many steps and I don't know if you validated the first ones, and where things stop working. First off, you should converge everything (k, ecut) in particular pawecutdg seems much too small. nband might also be too small if there are un...
by mverstra
Tue Jun 26, 2018 5:15 pm
Forum: Response calculations
Topic: Temperature dependent electronic structure
Replies: 7
Views: 7398

Re: Temperature dependent electronic structure

Hi again,

I am afraid I don't know enough about the python scripts to help you - looks like you don't have the same number of k-points everywhere. Perhaps one of your datasets was run with kptopt 1 instead of 3?