[Pw_forum] phonons
bothina hamad
both_hamad at yahoo.com
Fri Jun 17 22:29:58 CEST 2011
Dear users,
I am starting phonon calculations of a full Heusler alloy ( 4 atoms per unit
cell). The alloy is half-metallic (metallic in majority spin channel and
semiconducting in the minority). It is also a ferromagnet with a total magnetic
moment 2Bohr magnetons.
Using a small grid 2x2x2, I got the phonon calculations working smoothly and I
got the phonon density of states. However, I could not reach convergence for
denser grids. In these calculations, I then tried to split the points and make
calculations for each q point in the grid separately, I found the the
convergence occur for the 3 q-points ( the same points as 2x2x2 grid), however
no convergence is reached for the other point and the calculations keep
oscillating
until 100 iterations then stop. I tried to change some parameters such as
decreasing the tr2_ph=1.0d-14 to tr2_ph=1.0d-18, and also
by decreasing the mixing to 0.1, still the problem is not solved.
Do you have any idea that can solve the problem
Best wishes
Dr. Bothina Hamad
Physics Department
University of Jordan
Amman-11942, Jordan
Tel: +962-6-5355000
ext#22030 & 22023
Fax:+962-6-5348932
More information about the users
mailing list