How to read Dynamical matrix elements (GKK File)
Posted: Thu May 26, 2011 3:52 pm
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
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