ABINIT Discussion Forums

Hi,


Thanks, I am glad it works now.


Best,

Churna

Dear all, I successfuly complied the abinit-7.10.5 MPI version using intel-2013 compiler(with FC=mpf90 and CC=mpicc). There is no error in compilation. I check and run it in login node, it runs nicely without any problem. However, if I run interactively or submit job ("sbatch job" in slurm...

Hi, Thanks for your remarks and answers about long-range and short range IFC at finite q. Now I understand how elegantly it has been done in abinit or by Xavier Xonze in his paper. It looks like we do not need Dipole Dipole term or Born charges to get LO/TO splittings if we use sufficiently large K ...

Dear Benoit, I am glad that you catch up problem correctly. I understand to caculate the phonon at finite q as you sadi in the email. Actually, I have also caculated the phonon band strcuture using anaddb using ddb obatined from abinit output file for q points. If your question was related to how, s...

Thanks for your quick reply. Sorry, may be I did not ask problem correctly. Yes you right, it calculates interatomic force constant (IFC) if we set ifcana 1. I think IFC are calculated as a function of neighbor distance in real space for q=0. But I want to see for finite q. I think for finite q ther...

This question is primarily for the abinit code developer. In phonon LO/TO splitting response function calculation, we use non-analyticity contribution at q~0. If I am not correct, the anaddb code also handles that once we have DDB dataset from abinit output. Although, long-range macrscopic dipole fi...