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Scripts, Tutorials and Applications / Re: Equations used for ElectronPhononCoupling class
« on: August 17, 2015, 16:28 »
Thank you very much!
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Scripts, Tutorials and Applications / Equations used for ElectronPhononCoupling class
« on: August 16, 2015, 17:16 »
What are the equations used to calculate the electron-phonon coupling matrix for a BulkConfiguration in the beta version 2015.b3? I couldn't find it on the quantumwise website.Thank you very much!
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General Questions and Answers / Re: How to plot Fermi Surface
« on: August 12, 2015, 17:08 »
Thanks a lot, Dr. Blom! Looking forward to the new features!
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General Questions and Answers / How to plot Fermi Surface
« on: August 12, 2015, 01:31 »
Dear All,
I have a question about how to plot a Fermi Surface of copper with the results of the 3D bandstructure calculations? I have read these two related topics http://quantumwise.com/forum/index.php?topic=2391.0#.VFWEDRZ3TbY and http://quantumwise.com/forum/index.php?topic=1885.msg9256#msg9256
So I did this:
1. Generated 50x50x50 k-points in the first Brillouin zone of copper
2. calculated the eigenvalues for those k-points following the band structure calculations in http://quantumwise.com/publications/tutorials/item/107-calculate-the-band-structure-of-a-crystal
3. Arrange the calculated data into a .bxsf file and visualized it by XCRYSDEN, then I got the correct result of the Fermi surface(attached)
4. I tried to do the same thing in MATLAB, so I got the locations of the k-points whose energies lie within Ef+/-0.03231813eV (Ef is the Fermi level), then plotted in MATLAB and got the wrong result as attached pictures. It's an olive-shaped surface, but a nice sphere shape in <111> directions
Is this because the first brillouin zone I plotted in MATLAB is a cubic structure instead of a BCC structure? Or did I do something wrong with getting the k-points? Please help me! Thank you so much for your time!
I have a question about how to plot a Fermi Surface of copper with the results of the 3D bandstructure calculations? I have read these two related topics http://quantumwise.com/forum/index.php?topic=2391.0#.VFWEDRZ3TbY and http://quantumwise.com/forum/index.php?topic=1885.msg9256#msg9256
So I did this:
1. Generated 50x50x50 k-points in the first Brillouin zone of copper
2. calculated the eigenvalues for those k-points following the band structure calculations in http://quantumwise.com/publications/tutorials/item/107-calculate-the-band-structure-of-a-crystal
3. Arrange the calculated data into a .bxsf file and visualized it by XCRYSDEN, then I got the correct result of the Fermi surface(attached)
4. I tried to do the same thing in MATLAB, so I got the locations of the k-points whose energies lie within Ef+/-0.03231813eV (Ef is the Fermi level), then plotted in MATLAB and got the wrong result as attached pictures. It's an olive-shaped surface, but a nice sphere shape in <111> directions
Is this because the first brillouin zone I plotted in MATLAB is a cubic structure instead of a BCC structure? Or did I do something wrong with getting the k-points? Please help me! Thank you so much for your time!
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General Questions and Answers / Re: How to get the bandstructure for specific band
« on: May 18, 2015, 22:34 »
OK, I see. Thank you!
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General Questions and Answers / How to get the bandstructure for specific band
« on: May 14, 2015, 22:26 »
Dear All,
When calculate the bandstructure, we can choose the number of " Bands above Fermi level", which also gives results of all the bands below Fermi level. Do you know how to get the result of specific band? For example, I only want the result of band 4.
Thank you so much!
When calculate the bandstructure, we can choose the number of " Bands above Fermi level", which also gives results of all the bands below Fermi level. Do you know how to get the result of specific band? For example, I only want the result of band 4.
Thank you so much!
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Scripts, Tutorials and Applications / Re: How to get the phonon polarization vectors
« on: April 3, 2015, 02:43 »
Thank you very much!
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Scripts, Tutorials and Applications / How to get the phonon polarization vectors
« on: April 2, 2015, 17:14 »
Dear All,
Could you please let me know how to get the phonon polarization vectors? Thank you very much!
Could you please let me know how to get the phonon polarization vectors? Thank you very much!
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