warning and error related to momenta grid
Posted: Mon Jul 30, 2012 4:18 pm
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
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