Yambo Community Forum

Posted: **Fri Sep 15, 2023 2:44 am**

Dear Daniele：
I wrote some code to process some data in yambo 4.4, but I found that in yambo 5.0 and above, I can't find the information about the weight of IBZ points in FBZ（full brillouin zone） in r_setup, how do I get this weight information? (Of course, I can get all the points through the fatlog, although their format has changed, but I still want to get the weight column).As shown in the figure, r_setup of 4.4 and 5.0, what should I do to obtain the weight column in the 5.0 output?
Thank you very much for your continuous help！
Best wishes！
Quxiao

Posted: **Mon Sep 18, 2023 8:50 am**

Dear Quxiao,
to analyse the k point grid, you can use the ypp post-processing.

Code: Select all

>ypp -k k

to generate the input file, uncommenting ListPts and ExpandPts
then run ypp.

Best,
Daniele

Posted: **Mon Sep 18, 2023 2:18 pm**

Dear Quxiao,
we will restore this.

For now you can try using the following patch>

Code: Select all

diff --git a/src/communicate/REPORT_Energies.F b/src/communicate/REPORT_Energies.F
index 64c8af1f8f..cec09386e6 100644
--- a/src/communicate/REPORT_Energies.F
+++ b/src/communicate/REPORT_Energies.F
@@ -81,6 +81,7 @@ subroutine REPORT_Energies(E,k,Xk,n_bands_,k_range,what,l_kpoints,l_what)
      call msg('r',trim(dumb_ch1),k_al,'[rlu]')
      if (fat_log) call msg('r','      :',k%pt(ik,:),'[iku]')
      if (fat_log) call msg('r','      :',k_cc,'[cc]')
+     call msg('r','      : weight ',k%weights(ik))
      if (trim(what)/="Q") then
        call msg('r','      : wf components',wf_nc_k(ik) )
      endif

Best,
D.

Yambo Community Forum

IBZ point weight in r_setup of 5.0

IBZ point weight in r_setup of 5.0

Re: IBZ point weight in r_setup of 5.0

Re: IBZ point weight in r_setup of 5.0