Dear all PseudoPotential
I want to generate a Si (1s2 2s2 2p6 3s2 3p6) norm-conserving
pseudopotential with valence state 2s2 2p6 3s2 3p6 .I Know some other code
can't deal with the same l valence orbit ,such as 2s 3s.
I use atomic code .There also many problems .
can you give me some gui
Dear All,
I am trying to optimize the lattice parameter of Fe2TiSb by running the
following code self consistently. But somehow it is giving a lattice
parameter of 6.82 Angstrom, which is nowhere near to the lattice parameter
I am getting experimentally ( 6.017 Angstrom).
My input file is the fol
Thank you sir.
Now, it is working and I got expected pattern.
Regards
sushant
> that means that in the post-processing input that generates src.bands.ps
> there is some error, because it is not possible that you
> double the number of bands but you donât find them.
>
> In these cases, before a
Dear all QE users and developers,
I was wondering if there is a uniform scale factor for calculated frequencies
(for both IR and Raman) in QE. Thank you.
Best,
Amir M. Mofrad
University of Missouri
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When does this happen? at the beginning of the phonon calculation or later?
Paolo
On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY
wrote:
> Hello community & developers,
>
> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this
> message:
> from set_irr_sym_new : error # 211
Thank you very much again.
Best regards.
2016-11-08 18:27 GMT+01:00 Paolo Giannozzi :
> The number of H\psi products, as well as the number of scf iterations, is
> not directly related to the size of the systems, but larger systems are
> often more difficult to converge than smaller ones, and th
Which version of the code are you referring to? in the 6.0 version, there
is nothing to explain: you get an estimate of the dynamically allocated
memory, which may or may not be accurate, but hopefully not dramatically off
Paolo
On Mon, Nov 7, 2016 at 5:36 PM, Aldo Ugolotti
wrote:
> Dear QE use
The number of H\psi products, as well as the number of scf iterations, is
not directly related to the size of the systems, but larger systems are
often more difficult to converge than smaller ones, and there may be
significant differences between "nasty" and "easy" systems.
Paolo
On Tue, Nov 8, 2
Thank you very much again, this help is very useful. In this point I wonder
if the (*N*h := number of *H*[image: $ \psi$] products needed by iterative
diagonalization) depends on the size of the system, or it is more or less
constant for different kinds of systems.
Best regards
2016-11-08 12:58 G
Hello community & developers,
Performing phonons on gamma-boron at 30 GPa (using GGA), I have this message:
from set_irr_sym_new : error # 2111
wrong representation
I send down the atomic positions as I know from previous mail (Lorenzo
Paulatto 2012-07-23) that you need some tests
There is no similar page for the phonon code, but there is this remark:
"*For phonon calculations, each of the 3Nat modes requires a time of the
same order of magnitude of self-consistent calculation in the same system
(possibly times a small multiple)." *More accurate estimates depend a lot
upon d
Dear Abdullah
Well, actually you can't, as stated by the error message... Please read
your-path-to-QE/Examples/PW/EXX_example/README
HTH
Giuseppe
On Tuesday, November 08, 2016 10:51:26 AM Abdullah N. Albarakati wrote:
> Dear Expert,
>
> I want to calculate band structure using PBE0, I have run
Thank you very much, prof. Giannozzi, that is what I was looking for. Do
you know if a similar page exists for the ph.x code?
Best regards
2016-11-08 11:38 GMT+01:00 Paolo Giannozzi :
> You can find something here:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_
> user_guide/node14.
Dear Expert,
I want to calculate band structure using PBE0, I have run scf calculation with
uniform k-point generation, then I have run pw.x with "calculation=bands" , but
I got the following response
***
Atomic positions and unit cell re
You can find something here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node14.html
Paolo
On Tue, Nov 8, 2016 at 11:29 AM, Pablo García Risueño <
garcia.risu...@gmail.com> wrote:
> Dear Federico
>
> Thank you very much for your message. Unfortunately these tests seem to
Dear Federico
Thank you very much for your message. Unfortunately these tests seem to
measure the computing time as a function of the number of cores, and not as
a function of the number of electrons//plane waves//etc.
2016-11-08 11:09 GMT+01:00 Federico Iori :
> Hi Pablo.
>
> Did you have a l
Hi Pablo.
Did you have a look at computational centers benchmark test?
I can suggest you
http://www.quantum-espresso.org/benchmarks/
www.hpc.cineca.it/content/quantumespresso-benchmark
I am not sure they can provide all the info you are looking for regarding
scaling vs all the parameters
Dear members of the Espresso community
I would like to know how the total execution time of Quantum Espresso (pw.x
and ph.x) scales with the different parameters of the system, like number
of electrons, size of the box, ecutwfc, etc. It would be very useful for me
to know in which parameters the s
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