On 23/02/2023 11:56, KRISHNENDU MUKHERJEE wrote:
3 Sym.Ops. (with q -> -q+G )
Can you please let me know what does Sym.Ops. (with q -> -q+G ) mean?
it means that there is a symmetry operation that sends q into -q+G,
where G is a reciprocal-lattice vector
Paolo
--
Paolo Giannozzi, Dip.
Dear pw-user,
I note that during ph.x calculation, electronic band structure is calculated
for each q. Can you please let me know why? I guess the probable reason could
be that, it is important to know the Fermi energy surface to calculate the
phonon dispersion.
Thank you,
The phonon code needs the wave functions at each k+q point. Kind regards
On February 27, 2023 7:45:25 a.m. GMT+01:00, KRISHNENDU MUKHERJEE
wrote:
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>Dear pw-user,
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>I note that during ph.x calculation, electronic band structure is calculated
>for each q. Can you please let me
Thank you Paolo for the explanation.
Regards,
Krishnendu
- Original Message -
From: "paolo giannozzi"
To: users@lists.quantum-espresso.org
Cc: "KRISHNENDU MUKHERJEE"
Sent: Sunday, February 26, 2023 1:34:53 PM
Subject: Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G )
On
Hi All,
I've seen this problem posted in a few places, and I'm sure it has been
answered but not in the places I've looked.
lda+U computations only work with constrained magnetization (i.e. nspin=2), but
the bands.x executable throws an error "The bands code with constrained
magnetization has
