I just had a quick look at the source code, phq.readin.f90 in QE release
5.3.0, and see that support of lda_plus_u is still not supported for the
calculation of electron-phonon interactions in Hubbard manifolds. It's been
a number of years since this issue was originally posted on pw_forum. Is
Dear,
Iurii Timrov
I have tried using QE-5.5.0 for both SCF and TDDFPT But i recieived similar
kind of error in lanczos.x output
i.e. "mpirun noticed that process rank 1 with PID 1046 on node ermdc06 exited
on signal 11 (Segmentation fault)".
Cant find a way out of it?
SAJID ALI
Dear all,
I was run molecular dynamics with the car-Parrinello (cp.x).
First I did the relaxation of the electronic wavefunction ( I don't know if
it necessary to do it, because I get the positions from previous ab initio
calculation).
Second I did the relaxation of ionic coordinates ( an electon
Dear Andrey,
You seem to run a super-cell, ie many cells along the 2D plane: Thus
your band structure gets folded into the small Brillouin zone, and it is
difficult to find the bands ("Dirac point") as-is. There are references
now in the literature for un-folding the band structure, I know
Dear Sajid Ali,
Why do you use now QE-5.2.1? Before you used QE-5.2.0. First of all, you
should stick to one version, otherwise it is not possible to solve the
problem. I suggest to use the latest official release, i.e. QE-5.3.0.
On 2016-01-16 00:09, Sajid Ali wrote:
> Dear,
> Iurii
