Missing information in DDB

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

Moderators: MMNSchmitt, gonze

Locked
payam
Posts: 31
Joined: Fri Feb 12, 2010 7:59 pm

Missing information in DDB

Post by payam » Fri Jun 25, 2010 2:35 am

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

gonze
Posts: 412
Joined: Fri Aug 14, 2009 8:29 pm

Re: Missing information in DDB

Post by gonze » Sat Jun 26, 2010 10:36 am

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

payam
Posts: 31
Joined: Fri Feb 12, 2010 7:59 pm

Re: Missing information in DDB

Post by payam » Tue Jun 29, 2010 1:06 am

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

gonze
Posts: 412
Joined: Fri Aug 14, 2009 8:29 pm

Re: Missing information in DDB

Post by gonze » Tue Jun 29, 2010 8:54 pm

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.

payam
Posts: 31
Joined: Fri Feb 12, 2010 7:59 pm

Re: Missing information in DDB

Post by payam » Sun Feb 06, 2011 7:22 am

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

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Missing information in DDB

Post by mverstra » Sun Mar 13, 2011 9:24 pm

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
Matthieu Verstraete
University of Liege, Belgium

Locked