[Pw_forum] 110-direction Vs 110-point calculation

[Satyananda Chab]

 Dear Users,
I am trying to calculate the full phonon spectrum of a ferromagnetic alloy
but the results that I found are not matching with literature. So I want to
know


(1) How to assign 110-direction for a grid calculation?


(2)Whether calculating phonon spectrum from Gamma to X point along 110
direction is the same as that of a single point calculation at 110 point
for this

particular point.

(3)Will both calculations give the same frequencies at 110 point?

(4)My phonon spectrum do not match previous papers. Is there anything to do
with grid size?(I used 4X4X4 Monkhorst pack )

If anybody throw me some light on these questions, i will be very happy.

Thanking you in advance

SATYANAND  CH
Junior Research Fellow
Department of Physics
Gauhati University
Guwahati 781014
(+91)950-895-6853
email: csatya11 at gmail.com

me as that of a single point calculation at 110 point.

(3)Will both calculations give the same frequencies at 110 point?

(4)My phonon spectrum do not match previous papers. Is there anything to do
with grid size?(I used 4X4X4 Monkhorst pack )

If anybody of you throw me some light, i will be very happy.

Thanking you in advance

SATYA NANDA  CH
Junior Research Fellow
Department of Physics
Gauhati University
Guwahati 781014
(+91)950-895-6853
email: csatya11 at gmail.com
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