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
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
...
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
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
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.
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