Hello ABINIT users
I get following error while I work with anaddb:
Informations are missing in the DDB.
In blok 3 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 3 1 3
Action : add the required information in the DDB, or modify your input file.
It should not happen because I set i input file :
rfatpol 1 2 # Treat displacements of all atoms-ntypat is 2
rfdir 1 1 1 # Do all directions (symmetry will be used)
Does someone know what is wrong and how can I fix it?
Best regards,Payam Norouzzadeh
Missing information in DDB
Moderators: MMNSchmitt, gonze
Re: Missing information in DDB
payam wrote:In blok 3 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 3 1 3
How many atoms do you have in your cell ?
If natom=2 , then ANADDB is missing the d/dk perturbation (see
the rfelfd input variable)
If natom>2 , then you need to change rfatpol
X
Re: Missing information in DDB
Thank you Prof.Gonze for your reply.
I have 46 atoms in system. Is there any sample file to show how I can deal with the relevant input variables ?
Best regards,Payam Norouzzadeh
I have 46 atoms in system. Is there any sample file to show how I can deal with the relevant input variables ?
Best regards,Payam Norouzzadeh
Re: Missing information in DDB
payam wrote:Thank you Prof.Gonze for your reply.
I have 46 atoms in system. Is there any sample file to show how I can deal with the relevant input variables ?
Best regards,Payam Norouzzadeh
Yes, to have to dig in the tests/*/Input/*in files (and associated documentation tests/*/README)
there are tests cases with larger natom values for response function .
Best wishes,
X.
Re: Missing information in DDB
Hello ABINIT users
I have merged more than 300 databases to have the final database. When I apply anaddb to analyze the data I get following error :
Informations are missing in the DDB.
In blok 3 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 3 1 3
Action : add the required information in the DDB, or modify your input file.
My problem is that I can not understand that the numbers in error message to which atom and in what direction are referring?
For example; to which atom( or k point) the data in blok 3 belong ? what is the meaning of 1 3 1 3 in above message?
Best regards,Payam Norouzzadeh
I have merged more than 300 databases to have the final database. When I apply anaddb to analyze the data I get following error :
Informations are missing in the DDB.
In blok 3 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 3 1 3
Action : add the required information in the DDB, or modify your input file.
My problem is that I can not understand that the numbers in error message to which atom and in what direction are referring?
For example; to which atom( or k point) the data in blok 3 belong ? what is the meaning of 1 3 1 3 in above message?
Best regards,Payam Norouzzadeh
Re: Missing information in DDB
You still do not have the DDB contribution for the perturbation of the 3rd atom. Check the lists of pert cases in the DDB file (at the end) and you will see 1 3 1 3 is missing.
rfatpol 1 <your natom>
is the normal rule.
Matthieu
rfatpol 1 <your natom>
is the normal rule.
Matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium