Interpolation of output using ypp

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Interpolation of output using ypp

Post by 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?


S. D. Wang

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Daniele Varsano
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Re: Interpolation of output using ypp

Post by 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).
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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