[Pw_forum] phonons
bothina hamad
both_hamad at yahoo.com
Sat Jun 18 00:43:12 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 2 Bohr 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.
I use espresso-4.2.1 version
I attach the input of scf and phonon calculations, dyn0 file as well as the
last part of the output for the second q point after which the calculations
stop.
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
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