Dear users,
I want to calculate the lattice parameters A and C for the tetragonal
structure of CaSiO3 whose relaxed calculation gave me the following output
at the end of zero pressure calculation.
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3)
It usually does work, but if it does not (it is quite time consuming to keep
d3q in sync with the rest) I do provide bundles with qe+d3q that are guaranteed
to compile. Do not hesitate to ask here, or me, if you need help.
regards
--
Lorenzo Paulatto - Paris
On Nov 19 2021, at 10:11 pm, Paolo
The calculation of third-order force constants is done now in package
"D3Q". See https://anharmonic.github.io/. "make d3q" should work, or at
least, it used to work some time ago.
Paolo
On Thu, Nov 18, 2021 at 3:41 PM Axel Felix Huebner <
axel.felix.hueb...@physik.hu-berlin.de> wrote:
> Dear QE
Dear Hari
Thanks a lot for your help.
I attached the two plots of DOS. The dos_win.png was for wien2k while
the second file was for QE.
Kind regards
Tarek Hammad.
On ١٩/١١/٢٠٢١ ٤:٢٨ م, Hari Paudyal via users wrote:
Can you share your qe and wein2k plots?
Best,
Hari
On Thu, Nov 18,
Can you share your qe and wein2k plots?
Best,
Hari
On Thu, Nov 18, 2021 at 6:08 PM Tarek Hammad
wrote:
> Dear Hari Paudyal
>
> Thanks a lot for your kind reply.
>
> However, I have ran the same calculations using wien2k code. The results
> were in consistent with the published data
>
> So,
Hi,
I am working on a heterostructure of a perovskite system. I am giving a
ferromagnetic (collinear) configuration for all the atoms in my input file.
However, some of them (3-4 layers away from the interface) have negative
moments (~-0.01) in the output file. I tried increasing the degauss
Dear Clarence,
> mixing_beta=0.7d0,
Try to decrease it to 0.1 or so
> vdw_corr = 'DFT-D3'
I would disable this, since you are not having a layered material
> input_dft='PBE',
Not need to specify this
> ecutwfc=75,
> ecutrho=500,
Forces and stresses converge slowly w.r.t. cutoffs,
