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.
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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
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Please have a look at H and dynamical matrix spread
[url:2ze5va7s]https://drive.google.com/open?id=1Tm0i7I2QPAmSmclFmXTxxIiZgTLs4to5[/url:2ze5va7s] & [url:2ze5va7s]https://drive.google.com/open?id=1IbiiqhLmi7KemMfcexPzJBJUtQNzcqj3[/url:2ze5va7s]
[b:2ze5va7s]Interpolated band structure looks okay when compared with the one from QE but phonon spectrum plot is not matched well.[/b:2ze5va7s]
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