Bad GW band structure

[lamia]

Dear all,

I have performed the GW calculations and then run ypp -s b to interpolate the GW band structures.

However, the plot of the band structure with GW is bad. What can be the reason?


Best,

[Daniele Varsano]

Dear taouil,

can you be more explicit on what do you mean with "bad"?
can you also attach your ypp.in file and, if needed, the GW report?

Best,
Daniele

[lamia]

Dear Daniele,

Thank you for your quick reply.
The band structure is very different from what I have obtained using GGA.
You'll find in the attachment the files.


Best,
Lamia

[Daniele Varsano]

Dear Lamia,
yes the GW band structure seems to be totally off.
I do not know what happened there, but I can see you are using a very old version of yambo.
I strongly suggest you to update to a newer release as that old version cannot be supported.
In the new version you will find also more accurate algorithm for bands interpolation.
Unfortunately I cannot guarantee back compatibility with the database you have already calculated and most
probably you should repeat the calculation.

Best,
Daniele

[lamia]

Dear Daniele,

I have repeated the calculations more than one time using two versions: 'Version 3.4.2 Revision 93 ' and ' Version 4.5.1 Revision 165' and I have obtained the same results even for three different structures. Do you have any suggestions to resolve this problem?


Best,

[Daniele Varsano]

Dear Taouil,
the actual release of Yambo is 5.0.x and there you can find a smarter algorithm to interpolate bands.
Best,
Daniele