How to read Dynamical matrix elements (GKK File)

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adarband
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Joined: Wed May 25, 2011 10:47 pm
Location: TBRRI, Thunder Bay, Ontario, Canada
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How to read Dynamical matrix elements (GKK File)

Post by adarband » Mon Jun 06, 2011 11:09 pm

Dear ABINIT users,
Following the instrustions of electron-phonon interaction lesson of ABINIT tutorial for V. 5.8, one could get the electron-phonon matrix elements of Aluminum using MRGGKK code. The matrix elements will be stored in the filename_GKK.bin . These elements are derived from Eq.1
GKK=sqrt(1/2Mw)*<Fk'n'|H|Fkn> (1)
where F is the wave function for initial and final states in kpoint k and band n, M is the mass of atomic species, W is the frequency of phonon mode, and H is the first order perturbing hamiltonian.
For instance, I calculated the GKK matrix for Aluminum in Gamma point through x-direction perturbation. I let the software compute my kpoints and I chose eight as number of bands.
The important input variables for this calculation are as follow:
kptopt 3
tolwfr1 1.0d-14
nqpt 1
qpt 0.0 0.0 0.0
rfatpol 1 1
rfdir 1 0 0
nband 8
Finally I got the matrix elements while I have 18 sets of data, 18 is the number of kpoints that software calculated itself, and each set of data has 8*8*2 elements.
here is a part of one set of my data
5.381849387327006E-008 -1.561251128379126E-017 1.594572205645348E-008
3.816391647148976E-017 -2.866782518994929E-008 -7.112366251504909E-017
6.619906472479387E-009 4.597017211338539E-017 2.586694041233153E-002
1.720805641046816E-016 8.721614083005395E-002 3.969692715744795E-016
-0.149765442657792 -3.930187570577804E-016 -1.909394437872580E-008
1.739113753621545E-016 1.947199200739995E-008 -7.589415207398531E-019
1.012150162870391E-008 6.938893903907228E-017 -2.278579346917560E-007
-1.457167719820518E-016 1.651838942268812E-007 -1.006139616066548E-016
-2.569517365880658E-002 3.666927058777789E-017 -6.200344293395467E-002
I would be glad if some one let me know how to read these data or what their order is, and what dimension they have.
Regards.

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