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wrong energies in QP database merge by ypp
Posted: Tue Aug 22, 2023 1:25 pm
by Dean
Dear all,
I got an error or bug, when I want to merge several QP databsae by ypp.
Specifically speaking, the QP energies shows 0 for kpoint 40 from band 15-22 in the output by ypp. The QP energies for other kpoints and bands are all right.
Input and output files are attached.
Ang suggestion is appreciated.
Best,
Re: wrong energies in QP database merge by ypp
Posted: Mon Aug 28, 2023 9:27 am
by Daniele Varsano
Dear Yimin,
it is not easy to spot what's happening.
First, I would check the content of ./40/2D_WR_WC/ndb.QP if all is ok there.
Next, please note that an alternative way to merge QP databases is to use the yambopy utility:
https://www.yambo-code.eu/wiki/index.ph ... _databases
by using the command mergeqp.
Best,
Daniele
Re: wrong energies in QP database merge by ypp
Posted: Wed Aug 30, 2023 3:08 am
by Dean
Dear Danieleļ¼
I check the content of 40/2D_WR_WC/ndb.QP by using ncdump and get the QP.dat.
But I do not know the meaning of parameter in the output, such as QP_E,QP_E0 and QP_Z?
Please see the attachment.
Best,
Re: wrong energies in QP database merge by ypp
Posted: Fri Sep 01, 2023 8:34 am
by Daniele Varsano
Dear Yimin,
QP_E are the quasiparticle energies,
QP_E0 are the Kohn-Sham energies,
QP_Z are the normalization factors
Note that at variance of the output in the databases, they are stored in Hartree units.
Best,
Daniele
Re: wrong energies in QP database merge by ypp
Posted: Mon Sep 04, 2023 7:09 am
by Dean
Dear Daniele,
Thanks for your kind help.
Best,