Dear all,
How can I directly calculate Magnetic Susceptibility from data placed in
NMR output file? and how can I plot NMR?
Hamed Asadi,
KN Toosi university of technology,
+989126193984
has...@mail.kntu.ac.ir
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Dear Paolo,
Thank you for your constructive advice, it worked well.
On Mon, Sep 14, 2020 at 12:56 PM Paolo Giannozzi
wrote:
> Note that pw.x automatically add a slash at the end of outdir, so if you
> specify
>
> outdir = '/home/hamed/Desktop/quartz/out'
>>
>
> the data is written to /home/hame
Dear Experts,
Is there any way to calculate the intra-atomic Hund's coupling parameters
for any material.
Thanks and regards,
Poonam Sharma
-
Poonam Sharma
Research Scholar
Department of Physics
Indi
On Mon, Sep 21, 2020 at 2:40 PM Soumyadeep wrote:
In projwfc.x input description order of p,d orbitals are given
> (https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html)
Also those for f (and for any l>3) are given:
>
> Order of m-components for each l in the output:
>
> 1, cos(phi)
Hi,
I want to do hybrid calculations (HSE06) by changing the cell size manually. I
have done PBE calculations first and then changed the cell size (in the case of
a cubic structure, only one parameter) by 0.001 bohr increments around the
optimized value found by PBE.
Considering that vc-relax
Hello Prof. Paolo Giannozzi,Thank you for the response. Yes, indeed the
convergence is very smooth with Grimme-D2.But in case of vdW-DF2 functional
with ONCV pseudopotential using the parameter *input_dft='vdW-df2',* ph.x
does not converge at all. I am worried if I am using vdW-df2 incorrectly.
T
Dear All,
In projwfc.x input description order of p,d orbitals are given
(https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html). But what is
the orbital order in case of f-orbitals?
I need this information for orbital projected band structure
calculation.
with many thanks and best
Dear QE users,
I get almost exactly same band gap calculated from scf and nscf in normal
calculation (2.27 eV), but after applying solvent issue (based on environ), the
band gap from scf turns to be 2.95 eV while the one from nscf drops to 1.32 eV.
It so confuses me that why there is a differe
Just reduce the amount of vacuum: if you have too much of it, one
electron may decide to wandr of and cause all sort of troubles. Between
6 and 8 Å should be enough. Also, as Paola said, grimme-d2 cannot be the
cause as it is a purely ion-ion term.
On 9/21/20 1:12 PM, Dhvaneel Visaria wrote:
On Mon, Sep 21, 2020 at 1:13 PM Dhvaneel Visaria <
dhvaneel.visa...@iitb.ac.in> wrote:
this convergence issue did not arise for no vdW functional & Grimme-D2 cases
>
Grimme-D2 has *NO* effect whatsoever on the convergence of the
self-consistent procedure.
Paolo
> What could be the problem?
>
Hello Lorenzo Paulatto,
Thank you for your prompt reply.
I am still NOT able to achieve convergence for ph.x using vdW-DF2 even
after using finer k-point grids of 16x16x1 and 32x32x1, while this
convergence issue did not arise for no vdW functional & Grimme-D2 cases
with 12x12x1 k-point grid. The
Dear Poonam Sharma,
You can try the following:
- In the PW input, remove "nbnd=120" - this is not needed
- In the PW input, I suggest to specify "conv_thr" in the range from 1.d-10 to
1.d-15
- In the HP input, reduce the q-mesh from 8x8x8 to 2x2x2 (U must be converged
w.r.t. the q-mesh, so s
K_POINTS automatic
12 12 1 0 0 0
k-point grid which have a dimension multiple of 3 are a frequent cause
of troubles for graphene. Also, this is probably too coarse.
hth
--
Lorenzo Paulatto - Paris
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Hello users,
I have been trying to simulate graphene phonon dispersion using DFT-DF2 vdW
functional and ONCV pseudopotential.
I am using input_dft=‘vdw-df2’. I am getting nice convergence with scf
calculations using pw.x but I am unable to achieve convergence despite all
adjustments to the numer
> On 20 Sep 2020, at 18:25, Robert Molt
> wrote:
>
> If I may ask a question to clarify a point within this thread…I have always
> had some confusion on exactly why the the # of basis vectors is not conserved
> step-to-step. This is an implicit aspect to the question being asked, if I
> un
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