Hello everyone!
I have kind a silly question but I can't figure it out. So I apologize
in advance, if I'm asking stupid things.
I have structure I want to relax and then do electron-phonon
calculation. But after relaxation I get negative coordinates and that (I
think cause) some really small neg
Is
ATOMIC_POSITIONS {crystal}
-0.54104 -0.54104 0.002714087
0.6 -0.54104 0.002714087
0.87437 0.87437 0.002714087
0.6 0.87437 0.002714087
-0.54104 0.6 0.002714087
0.87437 0.6 0.002714087
Hi yelena, I do not know anything about elph, but usually calculations in
PBC should not depend on the origin of the coordinate system. If you make
the calculation just shifting ALL the coordinates by the same amount (which
means that you just shift the origin of the coordinate system). Then the
c
Hi,
Yes they are equivalent.
No need to shift the k-mesh.
Regards,
__
Iyad Al-Qasir, PhD
Assistant Professor
Department of Nuclear Engineering
University of Sharjah
Sharjah, UAE
On Wed, Mar 12, 2014 at 6:09 PM, yelena wrote:
> Is
> ATOMIC_POSITIONS {crystal}
But unfortunately this haven't fix my problem. In first two elph file I
still get
lambda( 1)= -0.0006 gamma=0.02 GHz
and it makes my whole lambda.out filled by NaN.
I tried to take bigger k grid and q grid in ph.x calc and to raise,
tr2_ph=20 but I still get lambda( 1) = -0.000x for firs
