O.qp file columns reprents what?

[krishn]

Dear Developers,

In o.qp file what 'E' represents? is it quasi particle energy calculated? and is Eo the Kohn-Sham energy level for that particular band right
in file columns look like this

K-point Band Eo E-Eo Sc(Eo)
1 1 -21.15638 -6.73911 2.73347




Thanks and Regards,
K. Krishnaiah Setti
AcSIR, JRF
CSIR-SERC
Chennai
India

[Daniele Varsano]

Dear Krishnaiah,
yes as you said:

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E0= HS energy
E= QP energy
E-E0 = QP correction
Sc = correlation part of the self energy

In o.qp file you find E0 and E-E0 values, so the QP energy will be column 3 + column 4.
If the QP values are read from an existing calculation you find directly E.
Anyway in the report you will find more information.

Best,

Daniele

[wachr]

Dear all,

just a comment on the answer - even if the post is a bit older: I sometimes experience output like

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#  K-point    Band       Eo         Eqp        E-Eo       Z
#

instead of

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#  K-point    Band       Eo         E-Eo       Sc(Eo)
#

The difference occurs only, I guess, if an old result of a previous run is reprinted by yambo. This gave me some confusion when plotting, as the difference between dft and gw was not understandable (E-Eo was in another column, then).

Kind regards,
Christian

P.S. edit: I removed some confusing numbers from the output.

[Daniele Varsano]

Dear Christian,
yes, as you argued this happen if yambo read a previous compatible calculation, i.e. it will not calculate the QP correction, but just read and write it in the output.
You can see it by inspecting the report file: (search for RD for read databases and WR for written database). When a database is read yambo inspect the parameters and see if they are compatible with the one of the input file. Depending on which parameter differs it can just give a warning or an ERR. In the latter case it recalculate the correction.
In order to plot them, the only think to do is to pay attention to the right column.

Best,
Daniele