Dear ABINIT Developers and Users,
I am encountering an issue while performing phonon calculations on the ScH2 compound using ABINIT version 9.6.2. After completing the DFPT calculations and generating the .DDB file, I receive the following error when running anaddb to calculate phonon band structure:
“Elements are missing in the DDB.
In block iq1: 1 the following element is missing:
(idir1, ipert1, idir2, ipert2): 1 2 1 2
Action: add the required information in the DDB with mrgddb,
and/or check that all irreducible perturbations have been computed.”
Here’s my input file for generating DDBs:
ScH2_2.in (2.4 KB)
mrgddb file:
ScH2_3.in (183 Bytes)
anaddb file:
ScH2_4.in (1.6 KB)
Any guidance or suggestions would be greatly appreciated.
Thank you for your time and support.
Kind regards,
Y. SELMANI
Hi Selmani,
In ScH3_3.in on lin5 is this “ScH2o_2_DS2_DDB” just a typo or you meant to name your files like this?
Let me know!
Bogdan
Hello Bogdan,
Thank you for pointing this out. Yes, it was a typing error, and it has been corrected in the input file.
For reference, here is the content of my ScH2_3.in file:
ScH2_3.ddb.abo
ScH2 phonons on 4 4 4 mesh
8
ScH2_2o_DS1_DDB
ScH2_2o_DS2_DDB
ScH2_2o_DS3_DDB
ScH2_2o_DS4_DDB
ScH2_2o_DS5_DDB
ScH2_2o_DS6_DDB
ScH2_2o_DS7_DDB
ScH2_2o_DS8_DDB
Please let me know if you notice anything else that might need attention.
Best regards,
Y. Selmani
Hi Selmani,
The error seems to be originating in the computation of IFC at Gamma. Can you check if that the computation at Gamma is properly performed?
From the look of it, you seem to be following DFPT2 tutorial and there shouldn’t be any problem with the inputs. So I would check that the list of q-points you are looping through is the one that you expect.
You could double check that your ScH2_2o_DS1_DDB file is correct also on the GUI on the abinit page DDB Analyzer. If it’s a proper Gamma point calculation, the DDB analyzer should be able to provide the bands solely on the Gamma (although not accurate but as a health check for your file).
What do you get if you grep qpt on the DDB files? Do you get the expected list of irreducible q-points on your 4x4x4 grid?
Let me know!
Bogdan
Hi Bogdan,
Thank you for your support.
Please find below the list of computed DDB files for the ScH2 phonon calculations.
Note: I’ve added the .abi extension to each file name to facilitate sending them to you.
ScH2_2o_DS1_DDB.abi (30.5 KB)
ScH2_2o_DS2_DDB.abi (39.2 KB)
ScH2_2o_DS3_DDB.abi (39.2 KB)
ScH2_2o_DS4_DDB.abi (39.2 KB)
ScH2_2o_DS5_DDB.abi (39.2 KB)
ScH2_2o_DS6_DDB.abi (39.2 KB)
ScH2_2o_DS7_DDB.abi (39.2 KB)
ScH2_2o_DS8_DDB.abi (39.2 KB)
Let me know if you need any additional information or if further adjustments are required.
Best regards,
Y. Selmani