Dear esteemed Yambo experts,
First of all, thank you for your past help so I could have yambo installed. I am using Yambo 4.0 together with Quantum Espresso 5.0 and it seems everything works fine until this challenging case described below.
I am using Yambo to calculate the UV-Vis of a layered organic material, which has a triclinic unit cell. I constructed a supercell to include 1, 2, or 3 layers of molecules. For the 1 layer case, p2y and yambo had no problem. However, for the 2 and 3 layer cases, both encountered a problem with yambo as I can see in the l_setup file the following messages:
...
<15h-00m-43s> [03] Transferred momenta grid
<15h-00m-43s> [WARNING][RL indx] 2 equivalent points in the rlu grid found
<15h-00m-43s> X indexes | | [000%] --(E) --(X)
<15h-00m-43s> X indexes |####################| [100%] --(E) --(X)
[ERROR] STOP signal received while in :[03] Transferred momenta grid
[ERROR]Error in Q-grid search [qindx_X]
Could you please comment on this problem? Thanks a lot.
Sincerely,
Jingsong Huang
Computer Science and Mathematics
Center for Nanophase Materials Sciences
Oak Ridge National Laboratory
Oak Ridge, TN 37831, USA
warning and error related to momenta grid
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- andrea marini
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Re: warning and error related to momenta grid
Dear Jingsong Huang,
could please post the GS and Yambo input files in order for us to reproduce the error you found.
Thanks
Andrea
could please post the GS and Yambo input files in order for us to reproduce the error you found.
Thanks
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)