GW band structure

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piquini · #1 Post by **piquini** » Thu Jun 21, 2012 7:20 pm

Have anyone being able to get a GW band structure using KPOINTS file with high simmetry lines in the Brillouin zone.
We get the following error at the end

|
| The derivative of the wavefunctions with respect to k (WAVEDER)
| can not be found. You must redo the groundstate calculations
| using LOPTICS=.TRUE. in order to write the WAVEDER file.
|

and also

| internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the full Brillouine zone has changed 8 29

I have followed teh previous posts but found no answer to that.

#2 Post by **admin** » Fri Jun 22, 2012 2:26 pm

The band structure calculation using KPOINTS file with high symmetry lines is for GW not implemented.
An example how to evaluate the bandstructure in GW is given here:
http://cms.mpi.univie.ac.at/wiki/index. ... lculations