ABINIT Discussion Forums

Hi, I calculate phonons and raman tensors of an orthorhombic structure and using anaddb for evaluating the ddb file I get comments like
...
Now the whole DDB is in central memory
gtblk9 : enter gtblk9
gtblk9 : COMMENT -
The blok 1 does not match the requirement
because it lacks the element with
idir1,ipert1,idir2,ipert2,index= 1 5 1 5 661
...
and after that
...memory fault...

I used the same options as in the tutorial an it worked well for a cubic structure. can you help me? thank you very much, christian.

Need inputs and more info. You may have forgotten to set rfatom 1 <natom> or to do the ddk perturbations when asking for the dielectric properties, etc... No way to tell without natom and other stuff

Matthieu

that's it. relieved. I didn't understand well the rfatom variable and now consider all atoms. and it works. thank you very much. christian