ABINIT Discussion Forums

Hi All,

I followed the lesson on electron-phonon interaction presented in Abinit website for V. 5.8 to calculate the dynamical matrix(GKK) for aluminum. The Abinit uses Eq-1 to calculate Gkk matrix.
Gkk=sqrt(1/2mw)<fk'n'|H|fkn> (1)
where m is the mass, w is phonon frequency , f is wave function, H is hamiltonian, and k'n' indicates the final state. Finally I got the output file called "telphon_3o_GKK.bin" for gamma point, 40 kpoints and 10 bands. The output comes in the following of this post. The header contains information about the variables and pseudopotentials that are clear. the results come afterward and My question is how to relate these numbers to matrix elements? what is the dimension of these numbers? what is the relation between each number and each kpoint?
--------------------------------------------------------------------------------
bantot,intxc,ixc,natom = 400 0 1 1
ngfft(1:3),nkpt = 10 10 10 40
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat= 1 48 1 1
occopt,pertcase,usepaw = 7 1 0
ecut,ecutdg,ecutsm = 4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
ecut_eff = 4.0000000000E+00
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00

Pseudopotential info :
title=Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
znuclpsp= 13.00, zionpsp= 3.00, pspso= 0, pspdat=981214, pspcod= 6, pspxc= 1
lmnmax = 3

Last record :
residm,etot,fermie= 4.501326E-11 1.698013638374E+00 2.650968E-01
xred =
0.000000E+00 0.000000E+00 0.000000E+00
End the ECHO of the ABINIT file header
===============================================================================
0.561153262482964 -4.646315424738180E-007 -3.105242796095249E-008
-8.409835788869557E-008 2.180089683241447E-009 7.646661082105766E-015
1.387578066791991E-002 2.699514685988703E-007 1.373794781886947E-002
2.672699679302001E-007 6.603431509567658E-008 2.896249611250568E-007
-5.826189259587909E-008 3.273204832081907E-008 1.027346865696871E-007
2.532722606640725E-008 -5.490431643996572E-008 -1.482278436104600E-007
-0.244008230511186 2.170079812439767E-008 -0.169417197355244
-1.253574226220892E-007 -3.833231885570115E-008 -4.837451918898727E-008
8.323686377225473E-008 7.337967922182997E-008 -0.681895501599734
4.671109772883572E-007 0.177144288807862 -1.290307659421004E-007
-8.965025892134845E-008 -2.134338135117986E-007 -8.796723586883004E-008
3.605463150258004E-010 -1.392721618947467E-007 -1.475415192381258E-007
-3.639224322935649E-008 1.066068172489443E-007 0.698440438637628
4.824815489617301E-007 0.246224156762960 1.821894478219594E-007
5.526648100159344E-008 7.030558533960285E-008 2.838505965130376E-008
-5.235554531579645E-009 0.306056056685023 -2.019899978379626E-007
0.434401488571415 -2.941468088256105E-007 1.304563119705676E-007
3.101961427165456E-007 1.559336491836418E-007 -5.239598199757722E-010
1.897677490293087E-007 2.904538107251220E-007 7.431754015570831E-008
-1.419482415915274E-007 -0.283351089617621 3.771852202572902E-007
-0.178922895622347 -1.323910059273415E-007 -4.019682695685230E-008
-5.108872855319468E-008 -2.631075486340449E-008 -7.668610046973612E-008
4.294021909793200E-002 -3.424616150088036E-008 -0.583668201722783
3.965884749040043E-007 -9.507460674689736E-008 -2.254092079378989E-007
-1.130910739902709E-007 3.807647530607028E-010 5.257210427167177E-008
4.518072348885793E-007 -2.923260852825637E-008 2.164116496561341E-007
4.886108671950624E-002 1.472890765713119E-007 1.321094828784442E-008
3.145920987948636E-008 -8.299038686559890E-002 -4.182288642326798E-007
6.740849891905955E-002 -9.660325467283227E-008 1.805021038931644E-007
7.086609341011574E-008 1.518049801078014E-007 7.794767561963845E-008
0.506971417656600 -3.037781140644113E-007 -8.935422997913491E-002
-1.118273416195556E-007 5.476319966559544E-002 3.383725896281989E-007
2.689552545296967E-002 -2.985084424436280E-007 1.130543981707535E-004
-2.061261197595921E-007 1.102544989319910E-007 1.906087457315131E-007
-0.366507622353452 -1.082924520666902E-007 -9.499265460033704E-002

The matrix elements are listed as Real part Imaginary part, for each pair of bands n,n', then loop over k-points. The format is not really meant to be used as ascii, it's more for tests. The binary version is what is used by anaddb.

Note that each section of the gkk file contains a basic perturbation, so H(1) for 1 q-point, 1 atom perturbed in 1 (irreducible) direction.

Matthieu