Greetings from an absolute newbie to Yambo from China. My question seems related to the post by Antimo (viewtopic.php?p=10781#p10781), but is confronted in the Si tutorial (http://www.yambo-code.org/wiki/index.ph ... n_Coupling). Please kindly remind me of anything I missed to follow the rules of the forum.
I was trying to follow the tutorial to evaluate temperature effect of band gap due to electron-phonon coupling (EPC). The first two parts went smoothly and I was able to create a Eg-Temp figure very close (<10meV diff.) to the one in the tutorial. As the q-point generation was slightly tricky, I continued to go to the 5th part for a regular q-mesh set in phonon/dvscf calculations (ldisp=.true., nq1=nq2=nq3=4). phonon and dvscf calculations finished with no error. In the dvscf/si.save directory, ypp.in is created with `GkkpExpand` uncommented and correct `DBsPath`. Running "ypp_ph" then ended with the error
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<---> [05.05] Energies & Occupations
<---> [06] == Electron-Phonon Databases ==
<---> Missing k/q scattering database
[ERROR] STOP signal received while in[06] == Electron-Phonon Databases ==
[ERROR]Please run a setup with the BSEscatt flag activated
Also I note that the q-points in the phonon calculation here is almost the same as the "ypp_ph -k q" && "ypp_ph" in the nscf folder, but there is one difference (No.5).
Is this due to different choice of q-point in the same q-star in QE and Yambo?
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#ypp_ph phonon with nqX
1 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
2 0.125000000 0.125000000 -0.125000000 0.125000000 0.125000000 -0.125000000
3 -0.250000000 -0.250000000 0.250000000 -0.250000000 -0.250000000 0.250000000
4 0.250000000 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
==5 0.375000000 0.125000000 -0.125000000 -0.125000000 -0.375000000 0.375000000==
6 0.000000000 -0.250000000 0.250000000 0.000000000 -0.250000000 0.250000000
7 -0.500000000 0.000000000 0.000000000 -0.500000000 0.000000000 0.000000000
8 -0.500000000 0.250000000 0.000000000 -0.500000000 0.250000000 0.000000000
P.S: Versions of programs:
- Yambo 5.0.4 (GitHub release)
- QE 6.8 (GitHub release)