Unfortunately they did not work. I even deleted the title and prefix and
checked the output address of tmp_dir and pw.x, the versions are the same.
On Fri, 11 Sep 2020, 00:13 Paolo Giannozzi, wrote:
> Do examples work?
>
> On Wed, Sep 9, 2020 at 5:51 PM hamed asadi wrote:
>
>> Dear Paolo;
>>
Hi
just guessing: the space-group machinery takes the provided Wyckoff
positions, applies crystal symmetries, throws out translationally
equivalent positions. It works also if positions are provided in the form
(x,y,z) (wrt crystal axis), but you have to ensure that the Wyckoff site
symmetry is
Dear all,
I have found a problem with the number of atoms resulting in a
computation with pw.x. The essentials of the geometry specification are:
space_group=155, rhombohedral=.TRUE.
A=8.7018, B=8.7018, C=8.7018
cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
nat=13, ntyp=4
...
Dear Experts,
It is just a reminder of my previous post. I just want to know is I am
asking something wrong or this is an issue that is not solvable?.
Thanks and regards,
Poonam Sharma
-
Poonam
Hi Michal,
at present libbeef is used by QE only for GGA. The libxc functional
'mgga_x_mbeefvdw' formally appears as an ordinary mGGA functional, with no
dependence on extra parameters, so I would say that, at least formally, it
is possible to use it as an input_dft. That said, I don't know much
Hello,
Is it possible to use the MGGA mBEEF-vdW in QE? (via libbeef or libxc)
Best regards,
Michal Krompiec
Merck KGaA
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