Interpolation of output using ypp

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, Daniele Varsano, andrea marini

Interpolation of output using ypp

Postby sdwang » Tue May 22, 2018 12:05 pm

Dear all,
As we konw the o.qp are written using regular grid, and one can interpolate to a given path and then obtain the band strucutres. In the output file,
I got the imaginary part at the last column through setting the extended output. My question is can we get the interpolated imaginary part on a given
path as the QP energies using ypp? If not, how could we map the quantites in the output with regular k point to the given path?

Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail:sd.wang000@gmail.com
sdwang
 
Posts: 185
Joined: Fri Apr 09, 2010 12:30 pm

Re: Interpolation of output using ypp

Postby Daniele Varsano » Tue May 22, 2018 1:52 pm

Dear Shudong,
as far as I know, ypp interpolates energies (real part) only. You can try to cheat by building by hand a file containing the imaginary part in the right place.
Note that what ypp reads in the ndb.QP database and not the o.qp file. You can build a ndb.QP database having DeltaE=Im(Eqp).
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 1948
Joined: Tue Mar 17, 2009 2:23 pm


Return to Post Processing (ypp)

Who is online

Users browsing this forum: No registered users and 2 guests

cron