Dear all,
I am confused on one point. I want to do phonon calculation at a valley
point of a hexagonal crystal MoS2 monolayer at the K point. From xcryden
I get coordiantes of K+ (0.66 -0.33 0.0) and K- (-0.66
0.33 0.0).
These are in relative units. So in ph.x input
Hello,
'VDW1' is a Van-der-Waals contribution only, in order to get a consistent dft
you should also add the LDA/GGA terms, for example 'sla+pw+revx+vdw1'.
Regarding the energy graph, I would try a smaller convergence threshold
(conv_thr) first.
Cheers,
Fabrizio
CNR-IOM
Dear all,
I would like to carry out some SCF calculations using the vdW-df-cx density
functional with Quantum Espresso and analyze the contributions of the
semi-local part of the functional (the "sla+pw+cx13" part) and the nonlocal vdW
term ("vdW1") separately. However, while I can run SCF
Hello Daniel,
seems like I have missed that, thank you very much, that looks very promising.
Best,
Simon
Am Dienstag, Mai 28, 2024 01:13 CEST, schrieb Daniel Rothchild
:
> Hi Simon -- there's a thread from ~12 hours ago where someone else
> encountered the same error, and I pointed them to
