Hi all,
I'm doing various computations for NiPS3, which is antiferromagnetic so the
bulk of my computations are spin polarized. I was reading through the paper on
GBRV pseudopotentials by David Vanderbilt's group, and they "recommend
significant testing before using any pseudopotential in
I need to post it again because I forgot to add input files and the version
number.
Dear QE Users,
I am a PhD student working with Berry phase polarization calculations of
single layer 2D material hBN in quantum espresso (applying vacuum in the
z-direction).
I found -0.002 C/m^2 polarization
Hi
I had just found an interesting difference between QE 7.0 and QE 7.1
QE 7.1 require m4 command (C preprocesor) presence to be able to
compile libfox .
This command is sometimes not installed as default (eg. in cygwin64) ...
Adding m4 to environment installation solves the issue ...
Hello Krishnendu,
I saw there are k-points given by the output of pw.x:
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0600
cart. coord. in units 2pi/alat
k( 1) = ( 0.000 0.000 0.000), wk = 0.0312500
k( 2) = (
Hello Xin,
Thank you for your reply. I have made a new thread. Below is the k-points
obtained from kpoints.x for BCC Bravais Lattice, for a 4 4 4 0 0 0 mesh,
considering the 48 symmetries. I hope this will be the same for the case with
calculations for ibrav=3, with BCC primitive cell with
The output should appear in a file (or files). Is there any file that is
produced?
Paolo
On 31/10/2022 09:17, Aleksandra Oranskaia wrote:
Dear users and developers,
Can please someone share an example of inputs for jdos calculation?
Whatever I try (for both pw.x input and epsilon.x input) in
Dear users and developers,
Can please someone share an example of inputs for jdos calculation?
Whatever I try (for both pw.x input and epsilon.x input) in output I see:
Performing jdos calculation...
jdos : 0.00s CPU 0.00s WALL ( 1 calls)
epsilon :
Hello Krishnendu,
Thank you for the message
Yes, we can start a separate thread. I didn't realize that there could
be such a problem.
Actually, the reason that I use ibrav=0 for BCC W is that I want to put
some interstitials inside if the program works.
Best regards,
Xin
On 30/10/2022
Doesn't happen to me
Paolo
On 31/10/2022 07:46, Xin Jin wrote:
Hello Paolo,
I think the problem happens before the start of the iteration of
self-consistent calculation.
The last output from .out file before the crash is like this:
"Smooth grid: 274793 G-vectors FFT dimensions: (
Hello Paolo,
I think the problem happens before the start of the iteration of
self-consistent calculation.
The last output from .out file before the crash is like this:
"Smooth grid: 274793 G-vectors FFT dimensions: ( 81, 81, 81)"
"Estimated max dynamical RAM per process > 594.72
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