Dear Lorenzo,
Thank you very much for the hint. I have narrowed down the parameters that
I'm looking for in the file electrons.f90. I've also made required
modifications. But just overwriting these changes are not going to do the
job right? Because these changes are not reflected in the electrons.
Dear Vahid,
Thank you for your help,
changing *q_in_band_form=.true* to *q_in_cryst_coord*=.true resolves the
problem as you suggested,
Cheers
Roozbeh
PDF, Physics, Queen's university
On Sat, Jan 23, 2021 at 12:56 AM Roozbeh Anvari
wrote:
>
>
> Dear Quantum Espresso experts,
>
> I am having
In the matdyn.in file, the coordinates of the high-symmetry points should be in
cartesian not crystal coordinates since you are using q_in_band_form=.true.
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA
On Jan 22, 2021, at 12:
Dear Quantum Espresso experts,
I am having a trouble calculating the phonon bands of graphene at
$K$-point,
I am using NC+LDA and NC+PBE, ecutwfs=60, Ecutrho=400.0,
forc_conv_thr=1.0d-6,
as you can see in the attached figure, the calculated acoustic and optical
eigenvalues are ok at $\Gamma$ and
Dear all,
I am working on a Ti-doped Fe2O3 systems and want to calculate the dipoles
in the presence of electric field. I face many difficulties for these kind of
calculations. I was wondering if some one could help me to fix my problems.
I am using DFT+U for this work. my system contains 60 atom
> 2) I belive the k-points should be include in form
> Nkpoits * N^3 to get a complexity guess, because each k-point is
> just an additional calculation of a N^3 system ...
>
Hello,
this is not true for exact exchange, where the Fock operator acts on every
couple of k-points. In this case, the
Hi
I need to get a guess for computational cost for small organic
crystalline system + PBE0 functional ...
I had run multiple scf of different similar system on identical HW
(24 core node) ...
From my understanding, the computational time should be
approximately proportional to N^3
Th
On Thu, Jan 21, 2021 at 11:36 PM Aaron Friesz wrote:
1 ) In order to fix this it is stated that a change can be made in
FFTXlib/fft_param.f90.
> This implies that it must then be recompiled. Is this correct? (I'd rather
> avoid this as it will make me responsible for maintaining the software,
> i
>
> ``Serial version``
>
Hello Willem,
if it says "Serial version" it means that it was compiled without mpi support.
If you run it with mpirun, you'll just get 4 copies of the code doing the same
thing (and possible stepping on each other feet).
Please go back to the ./configure step and ver
Dear quantum espresso friends,
I’m a bit confused. I want to run a geometry optimisation with pw.x in parallel
on 4 CPUs.
I want to do k-point parallelization. From
http://training.uhem.itu.edu.tr/docs/18hazirannano/PW-III-para.pdf:
k-points are distributed among npool pools of CPUs
I started
Hello Aaron,
for this version of QE, it is what it is, and the only choice you have is to
modify and recompile the code. You can ask your computer guys to do it for
everybody, I guess, since it has really no side effect. On the other hand, for
the next version of QE, and considering that the CPU
Dear Asad,
You can go to the PWCOND directory and can find examples on pwcond there.
I am pasting a sample input below
&inputcond
outdir='./',
prefixl='SiACW9Fe',
prefixs='SiACW9Fe',
tran_file='trans.SiFe',
ikind=1,
energy0=-2d0, !The initial energy, measured in
On Jan 22 2021, at 5:24 am, Shivesh Sivakumar
wrote:
> I am looking to deconstruct the total energy from my DFT calculation into its
> different components, including exchange and correlation.
>
Some detail is written at each SCF step:
! total energy = -2165.02128665 Ry
estimated scf accuracy
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