Search found 627 matches

by mverstra
Fri Jun 19, 2020 2:10 pm
Forum: Proposed code modifications
Topic: Possible bug(s) in m_krank/krank_new time reversal options
Replies: 1
Views: 123

Re: Possible bug(s) in m_krank/krank_new time reversal options

Brilliant! Thank you - we were about to start debugging this. I will test it immediately
It should be in v9.2 if everything goes smoothly

Best

Matthieu
by mverstra
Sun Feb 09, 2020 12:33 pm
Forum: Ground state
Topic: Determining xred, rprim, and shiftk
Replies: 2
Views: 332

Re: Determining xred, rprim, and shiftk

Hello Erichmond, prt1dm simply does a sum over grid points along 2 directions, divides by the number of points per plane, and prints the result. If your lattice vectors are not orthogonal this is probably not the projection you would expect, but still useful to get an idea. If they are orthogonal to...
by mverstra
Thu Dec 26, 2019 10:55 pm
Forum: Response calculations
Topic: The Raman(NLO) calculation for the ferromagnetic system
Replies: 5
Views: 569

Re: The Raman(NLO) calculation for the ferromagnetic system

Use spinmagtarget, it's easiest.

Do you confirm your system is insulating? Otherwise there is no point...
by mverstra
Thu Dec 26, 2019 10:53 pm
Forum: Response calculations
Topic: eph calcualtion of hexagonal graphene
Replies: 3
Views: 804

Re: eph calcualtion of hexagonal graphene

Hello again (been a while), 1) I hope you are looking for the electronic part of kappa, that is all the epc and anaddb will get you 2) for Si, there is a gap, so nothing will come out, idem for undoped graphene as the DOS is 0 3) your files are identical but contain huge numbers 1.e309! This seems a...
by mverstra
Thu Dec 26, 2019 3:15 pm
Forum: Response calculations
Topic: The Raman(NLO) calculation for the ferromagnetic system
Replies: 5
Views: 569

Re: The Raman(NLO) calculation for the ferromagnetic system

NL/Raman will only work for insulators. If your FM system is really insulating, you should be able to run with occopt 1. Recent versions of abinit should allow for metallic occopt as well (presuming the user knows what she is doing), but I'm not sure this was merged into the public branch yet. Which...
by mverstra
Thu Dec 26, 2019 3:09 pm
Forum: Response calculations
Topic: electron phonon coupling strength
Replies: 1
Views: 310

Re: electron phonon coupling strength

Hello, the easiest is in the log and main output file, if you look for the lambda averaged isotropic ep coupling strength. The A2F files contain the Eliashberg spectral function, which is frequency resolved, to show which phonons contribute to the epc, and lambda is the first inverse momend of a2F. ...
by mverstra
Mon Apr 15, 2019 10:04 pm
Forum: Post-processing Tools
Topic: Convergence problem
Replies: 13
Views: 1602

Re: Convergence problem

Dear mverstra Thank you very much. I konw the renson of the error.I don't have storage space for caculating.I want to get the ddb.file to compute the elastic constanr and piezoelectric constant.There are two warning in my out.file --------------------------------------------------------------------...
by mverstra
Mon Apr 15, 2019 10:00 pm
Forum: Post-processing Tools
Topic: Convergence problem
Replies: 13
Views: 1602

Re: Convergence problem

I used the ddb.file to compute elastic constant and piezoelectric constant.The warning appear ddb_piezo : WARNING - Acoustic sum rule violation met : the eigenvalues of accoustic mode are too large at Gamma point Increase cutoff energy or k-points sampling. The three eigenvalues are: 2.438948E-05 -...
by mverstra
Mon Apr 15, 2019 10:02 am
Forum: Post-processing Tools
Topic: Convergence problem
Replies: 13
Views: 1602

Re: Convergence problem

hello again, the input file is a good start, but it is still not clear to me exactly what you are calculating and especially when (which dataset, at which step) it is stopping. You are using PAW? I am not sure if all of the alchemical stuff is implemented, and in particular for DFPT. Is it crashing ...
by mverstra
Sun Apr 14, 2019 10:44 pm
Forum: Post-processing Tools
Topic: Convergence problem
Replies: 13
Views: 1602

Re: Convergence problem

which two datasets? In general the elastic constants and all DFPT is more sensitive to ecut and nkpt than the ground state is. You have to re-check in detail. The ease of convergence depends more on having a delicate system which is magnetic or close to a metal-insulator transition, or very anisotro...
by mverstra
Sun Apr 14, 2019 5:43 pm
Forum: Post-processing Tools
Topic: Convergence problem
Replies: 13
Views: 1602

Re: Convergence problem

Hello, you are converging, but badly and slowly. You can add more iterations, more empty bands, and you can try to use metallic occupations (occopt 7 for example) with a very small smearing width. This makes the convergence easier, even for insulators. Your post is not clear about which dataset is c...
by mverstra
Mon Apr 01, 2019 4:24 pm
Forum: Response calculations
Topic: eph calcualtion of hexagonal graphene
Replies: 3
Views: 804

Re: eph calcualtion of hexagonal graphene

It runs for me... Check that * all of the GKK files are there and complete, then * that they are included in the merge for mrggkk, and that * you do _not_ include the GKK files from the DDK (following?) in the main GKK file with the epc matrix elements. These files should be listed (just the names) ...
by mverstra
Mon Apr 01, 2019 3:52 pm
Forum: Response calculations
Topic: DFPT [SOLVED]
Replies: 4
Views: 612

Re: DFPT [SOLVED]

I don't understand what you mean by parameter.

The formula cited calculates the value of the LO-TO phonon frequency split, and is calculated in anaddb for each q vector direction (q->0) given in the "second list of q2ph" (see the tutorials on response functions).
by mverstra
Mon Apr 01, 2019 2:05 pm
Forum: Input file
Topic: Error message for double definition of tolXXX [SOLVED]
Replies: 0
Views: 275

Error message for double definition of tolXXX [SOLVED]

This is copied from Wofferman - please make separate posts for each topic. The short answer is, this is not a bug, simply the error message is not easy to see or find if you run in parallel. This is inevitable - the test is done at the right time and the error message is clear, but in parallel on a ...
by mverstra
Mon Apr 01, 2019 1:54 pm
Forum: Response calculations
Topic: IFC and unit of freq in PHDOS
Replies: 3
Views: 574

Re: IFC and unit of freq in PHDOS

Regarding the output units, you are correct that they are not implemented systematically. Some files, but mainly the output+log were implemented a long time ago, and more recent developments (probably the PHDOS file as well) are only in Hartree a.u. This is not a big deal to post-process, and the ma...
by mverstra
Mon Apr 01, 2019 1:46 pm
Forum: Response calculations
Topic: DFPT [SOLVED]
Replies: 4
Views: 612

Re: DFPT [SOLVED]

See, e.g. eq 61 in

http://iffwww.iff.kfa-juelich.de/~wortm ... l45/C2.pdf

There is a sum evaluated over the different born charges projected on the TO mode you want to renormalize. The change is non-analytical in the sense that it depends on which direction your q vector points when you take the limit q -> 0 (discontinuous at Gamma).
by mverstra
Wed Mar 27, 2019 3:11 pm
Forum: Advanced user interfaces
Topic: Thermal conductivity [SOLVED]
Replies: 1
Views: 671

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: 489

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: Platform specific questions
Topic: LDA+U for phonon and electron-phonon calculations [SOLVED]
Replies: 1
Views: 493

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: 489

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: 543

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: Post-processing Tools
Topic: Some wanings and comments to get elastic [SOLVED]
Replies: 2
Views: 662

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: Post-processing Tools
Topic: Non-collinear vectors in fold2bloch [SOLVED]
Replies: 2
Views: 940

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: Post-processing Tools
Topic: Conversion of default unit of DOS to states/eV [SOLVED]
Replies: 4
Views: 2821

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: Post-processing Tools
Topic: warning in the process to get DDB file [SOLVED]
Replies: 2
Views: 692

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...