On 14/06/2015 08:36, Umesh Roy wrote: > Dear All, > I want to calculate phonon for q grid nq1=8, nq2=8, nq3=8 > for Gold. As I run the program for phonon , the dynamical matrices are > written in the xml format. So could not able to get the interatomic > force constant(IFC) from there. Why are dynamical matrices written in > the xml format? How to get IFC from there? Please help.
If I remember correctly, they are written in xml format if you use spin orbit. But q2r can read them, it does not prevent you to generate the force constants. As always when asking for help you should provide all the information you dispose, in order to get a meaningful answer. In particular: 1. what you did (i.e. input files, command lines) 2. what you got (i.e. output files, matdyn files) 3. what you expected to get 4. why you think 3 and 4 are different kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
