Thanks Saif,
this is very useful. Sadly, it also shows the current limitations in the
field.
Basically, these days one can "converge" the computational parameters
quite well (increase the supercells, improve the k-point sampling, make
sure the smearing is correct, etc...), but often there r
Dear Giuseppe,
Thanks a lot for answering. I include all the correction and I successfully
solved for bilayer MoS2 but I'm still having problem with 'vc-relax'
calculation for 7 layers MoS2. Attached is the input and output.
Best Regards,
Ibrahim Yahaya Muhammad
7-MoS2.in
Description: Binary da
I've changed the code according to the neb.diffs file and got following
error:
Error in routine initial_guess (1):
something wrong: images are too close
I then checked my initial and final coordinates and found out that they
are the same. I accidentally copied the same coordinates in
Dear Chiara
Thank you very much for the update! I was not aware yet of such new
implementations and I was erroneously quoting from the 6.0 manual...
Best
Giuseppe
Quoting chiara.ri...@dcb.unibe.ch:
> Dear Dr. Kawamura thanks a lot for the patch.
>
>
> Dear Giuseppe,
>
> after discussion of our
Dear Ibrahim
I checked the structure with xcrysden and it seems correct to me, thus
we can rule out the usually main reason for bad scf convergence. :-)
However there are still a few thing you should try to adjust:
1) celldm(1)=5.9722904441d0, celldm(3)=15.8777369953d0,
celldm(3) is too small.
Dear Dr. Kawamura thanks a lot for the patch.
Dear Giuseppe,
after discussion of our collaborators with Paolo Giannozzi and Stefano De
Gironcoli,
we learned that it is possible in QE v 6.1 to use tetrahedra for relax and
vc-relax calculations for insulators/semiconductors,
especially using
Dear Users,
I am writing this mail for some discrete help. In my research , I need to
generate bandstructure for a specific nanowire . Now, I am new to Quantum
Espresso. As far as I understand, Quantum Espresso calculates only systems
periodic in three directions. But for nanowires (1D) I may need
Some time ago somebody reported something similar, or maybe I got NaN's as
well, don't remember. It turned out that the path had zero length. I added
the attached patch to the development version.
Paolo
On Wed, Oct 18, 2017 at 7:32 PM, Maxim Skripnik <
maxim.skrip...@uni-konstanz.de> wrote:
> De
Dear QE users and developers,
Hello,
I want to generate Tantalum norm-conserving pseudopotential (NCPP) with
fully relativistic.
Please, give some comment or advice?
Thank you in advance.
Myung-Chul
=
Myung-Chul Jung
Ph. D stude
