Dear developers,
I got an error of ypp (v.5.2.1)when I sort the exciton as > ypp -e s -b 1 -J GW. The error is:
...
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 32 32
<---> [05.05] Energies & Occupations
<---> [06] Excitonic Properties @ Q-index #1
<---> [WARNING] Error reading SEC1 in ndb.BSS_diago, this can be due to the missing ndb.dipoles or ndb.ems1
<---> [WARNING] BSE databases not found.
<---> [07] Timing Overview
<---> [08] Memory Overview
<---> [09] Game Over & Game summary
...
My BSE calculation is normal and the absorption is also normal. I have ndb.dipoles and ndb.BS_diago since the absorption is normal.
I have searched the error and found an error like SEC, and it is not the case as mine.
Thanks!
Shudong
ypp error after BSE
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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- Daniele Varsano
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Re: ypp error after BSE
Dear Shudong,
here it is not easy to understand what went wrong. Can you please post the report file r_BSiq_excitons?
Best,
Daniele
here it is not easy to understand what went wrong. Can you please post the report file r_BSiq_excitons?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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- Posts: 287
- Joined: Fri Apr 09, 2010 12:30 pm
Re: ypp error after BSE
Dear Daniele,
Thanks for the quick reply!
Attached is the report of ypp -e s.
Best,
Shudong
Thanks for the quick reply!
Attached is the report of ypp -e s.
Best,
Shudong
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- Daniele Varsano
- Posts: 3838
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: ypp error after BSE
Dear Shudong,
the BSE database is correctly found.
What I can see in the report is this error.
but I do not know the reason why. Maybe some discrepancy in the input used for the BSE construction and its diagonalization?
Daniele
the BSE database is correctly found.
What I can see in the report is this error.
Code: Select all
*ERR*[RIM] RL components col : 11
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/