"Missing k/q database" by ypp_ph with nqX in Si EPC tutorial
Posted: Sat Nov 20, 2021 4:58 pm
Dear all,
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
The workflow script, QE and Yambo inputs are tared and attached. ecutwfc is halved for quick trial and error. Is there anything wrong in my inputs or workflow?
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?
Thanks!
P.S: Versions of programs:
- Yambo 5.0.4 (GitHub release)
- QE 6.8 (GitHub release)
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
Code: Select all
<---> [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?
Code: Select all
#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)