I have calculated the effective mass for Titaniun dioxide, but I have more doubts about this calculation:
In the file EFFMASS.OUT appears for each eigenvalue, the inverse matrix of mass, and the eigenvalues of mass for this matrix.
Here is part of my ouput for effective mass calculation for gamma point only, but in this calculation, I obtained 30 eigenvalues and 30 effective mass tensors :
State, eigenvalue : 30 0.3033625375
matrix of eigenvalue derivatives with respect to k :
0.4647995199 0.6582342860E-03 0.4786701080E-05
0.6582342860E-03 0.4647995199 0.4786696506E-05
0.4786701080E-05 0.4786696506E-05 2.346653532
trace : 3.276252572
I need to obtain effective masses for the lower band of the conduction bands
So, my question is, how I can identify which effective mass tensor (or wich eigenvalue) correspond to this band ?
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The best way is to plot the band structure through the k-point you're interested in, and then count the number of valence bands up to the one you want. Then simply find that band in the EFFMASS.OUT file.
Regards,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
I have calculated the effective mass for Titaniun dioxide, but I have more doubts about this calculation:
In the file EFFMASS.OUT appears for each eigenvalue, the inverse matrix of mass, and the eigenvalues of mass for this matrix.
Here is part of my ouput for effective mass calculation for gamma point only, but in this calculation, I obtained 30 eigenvalues and 30 effective mass tensors :
State, eigenvalue : 30 0.3033625375
matrix of eigenvalue derivatives with respect to k :
0.4647995199 0.6582342860E-03 0.4786701080E-05
0.6582342860E-03 0.4647995199 0.4786696506E-05
0.4786701080E-05 0.4786696506E-05 2.346653532
trace : 3.276252572
effective mass tensor (inverse of derivative matrix) :
2.151469532 -0.3046842627E-02 -0.4382350050E-05
-0.3046842627E-02 2.151469532 -0.4382345850E-05
-0.4382350050E-05 -0.4382345850E-05 0.4261387489
trace : 4.729077813
eigenvalues :
0.4261387488 2.148422689 2.154516375
(this is the last eigenvalue in the list)
I need to obtain effective masses for the lower band of the conduction bands
So, my question is, how I can identify which effective mass tensor (or wich eigenvalue) correspond to this band ?
Sorry for the delay in replying.
The best way is to plot the band structure through the k-point you're interested in, and then count the number of valence bands up to the one you want. Then simply find that band in the EFFMASS.OUT file.
Regards,
Kay.