Phonon Wannierization
Posted: Wed Jan 17, 2018 1:51 am
Hi
I am working on alkali doped organic superconductor. It is 70 atoms system consisting of K, C & H atoms. I have some questions regarding wannierization. I gave random wannier functions to start wannierzation. Here are the the spreads of wannier functions after running wannier90.
Please have a look at H and dynamical matrix spread
https://drive.google.com/open?id=1Tm0i7I2QPAmSmclFmXTxxIiZgTLs4to5 & https://drive.google.com/open?id=1IbiiqhLmi7KemMfcexPzJBJUtQNzcqj3
Interpolated band structure looks okay when compared with the one from QE but phonon spectrum plot is not matched well.
Please suggest me some way to get better spread and correct my wannierization. I think I can only change intial guess for wannier functions. I have no freedom to change course q points and very limited freedom to change course k-points due to computational demands. I have tried to intitialize my wannierization with sp2 type wannier orbitals but it gave almost the same spreads. Thank you for reading my about my issue.
Best Regards
Nadeem
I am working on alkali doped organic superconductor. It is 70 atoms system consisting of K, C & H atoms. I have some questions regarding wannierization. I gave random wannier functions to start wannierzation. Here are the the spreads of wannier functions after running wannier90.
Code: Select all
Final State
WF centre and spread 1 ( 8.508002, 5.894546, 9.953409 ) 8.96424224
WF centre and spread 2 ( 4.805635, 2.942048, 9.768870 ) 9.05498990
WF centre and spread 3 ( -0.910455, 0.017996, 2.680080 ) 8.90002564
WF centre and spread 4 ( 2.766907, 2.957363, 2.851847 ) 8.88107530
WF centre and spread 5 ( 9.683796, 2.880463, 4.646002 ) 6.04152250
WF centre and spread 6 ( 5.338335, -2.866371, 8.324110 ) 6.17072660
WF centre and spread 7 ( 3.863051, 2.961550, 12.439789 ) 5.54422163
WF centre and spread 8 ( 0.151134, 0.030058, 12.254414 ) 5.49480334
WF centre and spread 9 ( 5.975803, 5.964245, 4.463375 ) 6.02525526
WF centre and spread 10 ( 1.593423, -0.062805, 8.152393 ) 6.09099494
Sum of centres and spreads ( 41.775631, 20.719092, 75.534290 ) 71.16785735
Spreads (Ang^2) Omega I = 68.297468770
================ Omega D = 0.111012597
Omega OD = 2.759375985
Final Spread (Ang^2) Omega Total = 71.167857352
Please have a look at H and dynamical matrix spread
https://drive.google.com/open?id=1Tm0i7I2QPAmSmclFmXTxxIiZgTLs4to5 & https://drive.google.com/open?id=1IbiiqhLmi7KemMfcexPzJBJUtQNzcqj3
Interpolated band structure looks okay when compared with the one from QE but phonon spectrum plot is not matched well.
Please suggest me some way to get better spread and correct my wannierization. I think I can only change intial guess for wannier functions. I have no freedom to change course q points and very limited freedom to change course k-points due to computational demands. I have tried to intitialize my wannierization with sp2 type wannier orbitals but it gave almost the same spreads. Thank you for reading my about my issue.
Best Regards
Nadeem
