The above described error is faced as soon as I choose tmax>800 K.
On Thu, Aug 20, 2020 at 11:41 PM Pooja Vyas wrote:
> Dear users,
> I'm computing example22 of thermo_pw. The default values of tmin and tmax
> are 1 and 800 K respectively. But, if I try computing the same example with
> T=3000
Hello,
I am trying to run big system (more than 300 atoms) with gpu-QE, see
https://gitlab.com/QEF/q-e-gpu/-/issues/53#note_398955938
but in the output there is no message on what can be missing (my poor guess it
is memory).
Is there a way to make such system running with QE ? If yes, how ?
Dear users,
I'm computing example22 of thermo_pw. The default values of tmin and tmax
are 1 and 800 K respectively. But, if I try computing the same example with
T=3000 K, it shows me an error. My input and error are as follows:
*Input:*
#!/bin/sh
# run from directory where this script is
cd
Dear All,
I am performing a electronic band structure calculation of NaFeAs
with VCA and atomic substitution. VCA was done using
upftools/virtual_v2.x with 50% Cu doping at Fe site to make
NaFe0.5Cu0.5As.
In atomic substitution method I replace one Fe atom by Cu to make
NaFe0.5Cu0.5As
On Mon, Aug 17, 2020 at 9:49 PM Ilias Miroslav, doc. RNDr., PhD. <
miroslav.il...@umb.sk> wrote:
Is there a viable way to convert these POTCAR files into format suitable
> for Quantum Espresso ?
>
it depends upon your definition of "viable" :-)
Converting one pseudopotential format into another
sorry I missed your answer.
maybe we are missing to load the paw part of the density. It is still
written in a file apart.
we should open an issue on gitlab, otherwise we will forget about it again
Pietro
On 8/18/20 10:45 AM, Antoine Jay wrote:
Dear Pietro,
This happens always not only
On Thu, Aug 20, 2020 at 10:04 AM Neeraj Kulhari <
neerajkulhari041...@gmail.com> wrote:
with vdw_corr=grimme-d2 or vdw_corr=grimme-d3 I am getting below error
>
the correct syntax is vdw_corr='grimme-d2' or vdw_corr='grimme-d3'
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
Yes I think so. It was a while ago and I remember that it drove me
crazy. Pw.x would start normally but it would stop without crashing,
like waiting for input. I remember that I fixed it as I have
explained. By the way, it also happened to me that the problem would
show only if I exceeded
Let me understand: are you saying that there might be a problem with the
so-called "here document" syntax:
pw.x < EOF
long input here
EOF
if the long input is too long? funny
Paolo
On Thu, Aug 20, 2020 at 11:53 AM aritz leonardo liceranzu
wrote:
> Dear Fanhao
>
> I have encountered the same
My suggestion is that 0.02 Ry of either mp or mv is a very good choice -
with this smearing, make sure things are converged with respect to
k-points. If the quantity you are after is very sensitive to details of
the fermi energy, going to 0.015 or 0.01 Ry, but never below, is a
Dear Fanhao
I have encountered the same problem and the solution is easy. It
doesn't have anything to do with QE.
Simply create an independent nscf input file that contains the big
list of kpoints. Do not create the nscf input file within the same job
submission script using EOF.
Then
sorry but isn't this
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38069.html
an answer to the same question posted by you ?
If the case the answer didn't work would be more useful to continue with
the same thread.
Pietro
On 8/20/20 9:58 AM, Pooja Vyas wrote:
While I try
This is a well known problem corrected in commit cfae773 of
March 3 2020. You can make the same changes on thermo_pw 1.2.1.
You need to change 3 files, or you can update to the 1.3.0 version
that also works with QE-6.5 and has already the corrections.
Andrea
On Thu, 2020-08-20 at 13:28 +0530,
Dear QE Users
I am running a layered material with QE-6.5 version.
As my system is a layered material so I need to include vdw corrections.
I do not face any error when I run this job without vdw but with
vdw_corr=grimme-d2 or vdw_corr=grimme-d3 I am getting below error
Parallel version
While I try to install thermo_pw, on giving the command "make thermo_pw", I
get following error,
test -d bin || mkdir bin
( cd clib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory '/home/pooja/q-e-qe-6.5/clib'
make[1]: Nothing to be done for 'all'.
make[1]: Leaving directory
But when I increase to 12*12*12=1728 k-points, the program does not
really run, there is no output or error.
I have increased the nkp in Module/parameter.f90 to 10,
You "fix" would not help, and will in fact make things worst. If you
exceed nkp the code will stop immediately with an
Hi
which version of the code are you using ? In the last version npk is
already set to 4.
an easy solution could be to split the calculation in 2 or 3 independent
calculations in which you compute a part of the k-points.
It might be a little be awkward to collect the results afterwards
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