band structure from linewidth.elself

[JuniorKanga]

Dear all

Can anyone suggest me how to plot the band structure when using result from linewidth.elself. I would like to plot the band structure by including the linewidth for each band.

Best

Junior Kanga

[sponce]

Dear Junior Kanga,

You need to compute the linewidth along a k-path (use filkf). Note that you need to converge on q-points (use fine nqf XXX).

Then from the linewidth.elself, you will have third colon being the eigenenergies and 4th column the linewidth for that energy.

You can extract the data with any script (python or bash) or software (like matlab or matematica) and plot this easily.

Best,

Samuel

[JuniorKanga]

Dear Samuel,

Thank you very much for for kind reply.
One more thing please . I would like to know if these values of spread are good or still large?? Because I used to have a total spread of 130 and you suggested me to play with Disentanglement. So I increased the number of iterations and have got a convergence. This is my spread

Code: Select all

------------------------------------------------------------------------------
 Final State
  WF centre and spread    1  (  0.679508, -0.043984, 10.708630 )     2.33281287
  WF centre and spread    2  (  0.004974, -0.433281,  9.655138 )     2.21972195
  WF centre and spread    3  ( -0.669621, -0.043988, 10.708581 )     2.33276461
  WF centre and spread    4  (  0.004939, -1.212314, 10.708399 )     2.33255485
  WF centre and spread    5  (  0.004991,  2.268142, 10.137087 )     2.21972170
  WF centre and spread    6  (  0.679578,  1.878850,  9.083639 )     2.33276423
  WF centre and spread    7  (  0.005018,  3.047176,  9.083826 )     2.33255498
  WF centre and spread    8  ( -0.669551,  1.878845,  9.083599 )     2.33281509
  Sum of centres and spreads (  0.039836,  7.339446, 79.168898 )    18.43571029

         Spreads (Ang^2)       Omega I      =    16.370585782
        ================       Omega D      =     0.035165953
                               Omega OD     =     2.029958550
    Final Spread (Ang^2)       Omega Total  =    18.435710285
 ------------------------------------------------------------------------------

Best
Junior Kanga

[sponce]

Hello,

This looks much better !

Cheers,

Samuel

[JuniorKanga]

Dear Samuel,

Thank you very much

Best