[SIESTA-L] Problem with vibra calculation

Dear all, Could anybody please help me regarding how the eigen vectors are written in *.vectors file? Thanks, Arun -- PhD Student JNCASR, Bangalore-560064 India

Re: [SIESTA-L] I met this problem when compile parallel version ofsiesta-2.0

Hi Jonathan, You're not able to link in the BLACS library. The double slash here: .../LIB//blacs* ... /export/home/student/code/BLACS/LIB//blacsCinit_MPI-LINUX-0.a /export/home/student/code/BLACS/LIB//blacsF77init_MPI-LINUX-0.a /export/home/student/code/BLACS/LIB//blacs_MPI-LINUX-0.a ...

[SIESTA-L] phonon spectrum

Dear all, Is there anyone who has the experience on phonon calculation by siesta? I'm trying to calculate the phonon spectrum by siesta. I only want to calculate the force over two atoms by fixing all the others. In siesta, I can specify this by using MD.FCfirst and MD.FClast, then I have the

[SIESTA-L] Geometry Constrants not working?

I am doing a cg calculation with the following parameters, putting geometry constraints on the first 8 and last 8 atoms. However, after the first cg run, the coordinates of the fixed atoms are changing. What am I doing wrong? Thanks -Kam LatticeConstant 1.000 Ang %block LatticeVectors

Re: [SIESTA-L] Geometry Constrants not working?

You do cell relaxation together with relaxations within the unit cell. Don't ever do that at the same time. You have AtomicCoordinatesFormat Ang i.e. not expressed relatively to unit cell. On place of SIESTA I wouldn't just know how to fix the atomic coordinates but to change the unit cell.