quasi-particle database reading problem

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martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

quasi-particle database reading problem

Post by martinspenke » Thu Jul 27, 2017 3:09 pm

Dear developers,

I recently tried to read the QP energies from a G0W0 calculation in the electron-phonon calculation for the Green's function by setting GfnQPdb= "E < SAVE/ndb.QP".
However, Yambo_4.2.1 does not read the G0W0 QP energies, and keeps calculating with the Kohn-Sham energies.

I like to study the effect of electron-electron correlation on the electron-phonon band gap corrections by setting GfnQPdb= "E < SAVE/ndb.QP"; however this is somehow not possible.

Best wishes,
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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amolina
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Braga, Portugal
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Re: quasi-particle database reading problem

Post by amolina » Fri Aug 11, 2017 1:02 pm

Dear Martin,

I have tried to read the ndb.QP from a el-ph calculations and they work. Can you try to write "E < ./SAVE/ndb.QP"?

Cheers,

Alejandro
Alejandro Molina-Sánchez
INL, Braga
Portugal

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: quasi-particle database reading problem

Post by martinspenke » Sun Aug 13, 2017 9:46 pm

Dear Alejandro,

my problem is that the code crashes once I try to read the G0W0 QP energies in the el-ph calculation.
The code reads the QP energies correctly by GfnQPdb= "E < SAVE/ndb.QP" or GfnQPdb= "E < ./SAVE/ndb.QP"; however it stops to further calculate the el-ph gap corrections.

There could be a mismatch between the GW code and the EL-PH code in Yambo.

What I like to know is the effect of electron-electron correlation on the el-ph gap correction; what you did I think is the effect of el-ph on the electron-electron gap correction (here I have no problem).
However it could be possible that electron-electron effect on the electron-phonon or electron-phonon effect on the electron electron is symmetric! I liked to have a check on this.

Best wishes,
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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amolina
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Braga, Portugal
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Re: quasi-particle database reading problem

Post by amolina » Mon Aug 14, 2017 10:45 am

Dear Martin,

I think I have reproduced the error. It is a segmentation fault after reading the database. I will report the bug and we will work on it.

Cheers,

Alejandro.
Alejandro Molina-Sánchez
INL, Braga
Portugal

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: quasi-particle database reading problem

Post by martinspenke » Mon Aug 14, 2017 11:11 pm

Dear Alejandro,

Thank you very much, it would be great to solve this issue.

Best wishes,
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: quasi-particle database reading problem

Post by martinspenke » Wed Dec 06, 2017 2:46 pm

Dear Developers,

I just wanted to ask whether the reported segmentation fault bug above is meanwhile fixed?

Thanks and best wishes,
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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