ABINIT Discussion Forums

Thank you very much. I used for Ba the LDA Teter extended norm-conserving psp and for F the Troullier-Martins. Other pseudopotentials gave single negative phonon frequencies, too. What do you mean with "phonon scf convergence"? I checked the other convergences but the results did not chang...

Try to set rfatom 1 to <natom> in your abinis input file in order to define correctly the range of atoms for which displacements will be considered in phonon calculations. please send your abinis input-file if this doesn't work, good luck, christian.

Hi, I try to calculate phonon frequencies of the cubic phase of BaF2. all seems to be ok, but for the phonon wavevector .25 .25 0 the two lower bands give negative phononfrequencies of around -350 cm-1. I don't understand why. Can anybody help me? The input file is attached. Thanks in advance, chris...

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

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 idir...