Dear Dr. Pietro,
Kindly ignore my last message. I am able to see the equations by clicking at
the links given in the end of your post.
Regards,
Krishnendu
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From: KRISHNENDU MUKHERJEE<mailto:krishnendu at nmlindia.org>
Sent: Wednesday, November 30, 2022 11:23 AM
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Subject: [QE-users] Parallelization and I
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Subject: [QE-users] Parallelization and Input/Output of wfc in QE
Dear Dr. Pietro,
Thank you for your reply. I did not have a course on Quantum Mechanics and
Solid State Physics.
Dear Dr. Pietro,
Thank you for your reply. I did not have a course on Quantum Mechanics and
Solid State Physics. But I am currently reading thoroughly text books on those
subjects. I have another question.
In Quantum Espresso the electron is considered to be described by plane-waves.
So,
Dear Krishnendu,
if you want to know what the grids are (those appearing in the header of
the table) check this message from Stefano de Gironcoli:
https://lists.quantum-espresso.org/pipermail/developers/2017-November/001783.html
The second keyword in that table is "sticks", which concerns with
n 29 Nov 2022, at 13:21, KRISHNENDU MUKHERJEE wrote:
How many G-vectors are required to describe a plane-wave ?
1
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Stefano Baroni, Trieste -- http://stefano.baroni.me
It will be very helpful if I could understand the following part of the output
that I am getting almost in the
How many G-vectors are required to describe a plane-wave ?
It will be very helpful if I could understand the following part of the output
that I am getting almost in the beginning.
G-vector sticks info
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 6181 3093 885
Actually, all the coefficients of all the wavefunctions AT A GIVEN K
POINT: there is one wavefunction file per k point.
Paolo
On 11/28/22 14:07, Riccardo Piombo uniroma1 via users wrote:
So in a single file QE stores ALL the coefficients of ALL the wfcs?
Is it correct?
Thanks for your
So in a single file QE stores ALL the coefficients of ALL the wfcs?
Is it correct?
Thanks for your help,
Riccardo Piombo
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On 25/11/2022 12:59, Riccardo Piombo uniroma1 via users wrote:
Thanks to all for the replies,
Prof. Ceresoli I imagine that by "collecting" you mean what prof.
Giannozzi said: the coefficients are stored in binary files and you have
to manage them with a script
more exactly, "collected" =
Thanks to all for the replies,
Prof. Ceresoli I imagine that by "collecting" you mean what prof.
Giannozzi said: the coefficients are stored in binary files and you have
to manage them with a script
as the one that you advised me. I think I'll take a look at your script,
by now I did some
Dear Riccardo,
the wfc*.dat files generated by QE in the scratch directory do
contain the actual plane wave coefficients, not just the square modulus.
The wfc coefficients are "collected", no need to do MPI stuff.
As Paolo Giannozzi pointed out, you can use pp_example.f90 or the routine
Dear Prof. Giannozzi,
As far as I know, QE doesn't allow downloading the wavefunctions on a
.dat file, only their modulus squared. My implementation in the
local_dos.f90 code roughly fills this gap by saving the coefficients of the
plane waves expansion in k-space.
Whenever I run pp.x on
As a strict minimum, you should write an "unformatted" file, much faster
than a "formatted" one. I don't understand what you are trying to
achieve, though. You can read the QE format with a postprocessing code
(please have a look at pp_example.f90) and do whatever you like with the
Kohn-Sham
Dear Comunity,
I modified the local_dos.f90 file (see attached file) stored in the
PP/src folder to download the wavefunctions of a system I'm currently
studying.
In particular, I'm running QE on a CINECA supercomputer because my
system contains more than 600 atoms, and I need to run my
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