On 27/09/17 19:33, Jacopo Simoni wrote:
> Ok many thanks for the reply, and sorry for the delay.
> 2- So you are saying that the wave functions I get are the coefficients
> u_nk(r) in Psi_nk(r) = u_nk(r) e^ikr . These cannot be used to
> reconstruct the density in real space because they are on t
There was a bug in exact exchange calculations with spin-orbit:
* EXX in noncolinear/spin-orbit case wasn't correct (r13453)
so it is not unlikely that your 'negative dexx' error is due to that
Paolo
On Wed, Sep 27, 2017 at 6:57 AM, VineetKumar Pandey <
vineetkumar.pan...@students.iiserpune.a
Dear Paolo,
Thanks for your reply.
Has it been fixed in the svn version of the code or are there any patches
available?
With regards,
Prasenjit
On Sep 28, 2017 4:21 PM, "Paolo Giannozzi" wrote:
> There was a bug in exact exchange calculations with spin-orbit:
>
> * EXX in noncolinear/spin-orb
Dear QE community,
I am new to phonon calculations, and trying to calculate phonons at gamma point
for CO adsorbed on Fe(100), but the run stopped with the error below. Could you
please help me remove the error?
%%
Remove "epsil=.true.": there are no macroscopic electric fields associated
to phonons in metallic systems. Note that the code assumes that if you use
smearing, your material is a metal, irrespective whether it has a gap or
not.
Paolo
On Thu, Sep 28, 2017 at 3:42 PM, Jibiao Li wrote:
> Dear QE c
yes, it is fixed (or at least, I hope so) in the svn version and in the
almost-released 6.2 version
Paolo
On Thu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh
wrote:
> Dear Paolo,
> Thanks for your reply.
> Has it been fixed in the svn version of the code or are there any patches
> available?
>
> W
The link you cite is not relevant to your case in my opinion. Check that
your input makes sense: funny errors like this are sometimes a consequence
of a bad input, with too close atoms
Paolo
On Wed, Sep 27, 2017 at 4:43 PM, Amar Singh
wrote:
> Hi Friends,
> I am trying to use pw.x (and pw.exe
Dear QE community,
The NEB example 01 works fine to me when I run the run_example script. But I
encountered a problem when trying to run the exactly same input by the command:
mpirun -np 2 neb.x H2+H.out
%%
tas
Dear Jibiao Li
This is written into the neb example01...
$ECHO
$ECHO "!!! Beware: neb.x DOES NOT READ FROM STANDARD INPUT"
$ECHO "!!! run as 'neb.x -inp input_file_name > output_file_name'"
$ECHO
HTH
Giuseppe
Quoting Jibiao Li :
> Dear QE community,
>
>
> The NEB example 01 works fine to me wh
Thanks Paolo.
Will try it out and keep posted.
With regards,
Prasenjit
On 28 September 2017 at 19:20, Paolo Giannozzi
wrote:
> yes, it is fixed (or at least, I hope so) in the svn version and in the
> almost-released 6.2 version
>
> Paolo
>
> On Thu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh
>
Dear All,
I am calculating Raman spectra for a crystal structure with the
second-order response as implemented in the phonon-package, and have 2
questions that are blocking me at this moment:
- It is mentioned in the slides of QE-tutorials and in the source code
(dynmat.f90 subroutine Raman
Ok, still many thanks for the reply.
Indeed, the wave functions look normalized, I realized only later that you
have to divide by the number of points on the grid.
Unfortunately I do not think that the type of calculation that I have to do
is already implemented, the reason is that I need to comp
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