Hello all,
I’m having difficulty with testing a pseudo.
I started with the Al.pbe-n-kjpaw_psl.1.0.0.in file from the PS Library. I’m
using QE installed through synaptic, which is ld1.x version 6.4.1. I also
tried this with 6.6 that I downloaded from the website and compiled.
In both cases,
I referred this information:
https://people.sissa.it/~dalcorso/thermo_pw/user_guide/node9.html
But didn't understand the order of running the three files (scf.in,
ph_control, thermo_control)
On Fri, 21 Aug 2020, 10:12 pm Pooja Vyas, wrote:
> I'm just following the method of example 22.
> But
I'm just following the method of example 22.
But what should be the order of running the three input files?
On Fri, 21 Aug 2020, 10:03 pm Andrea Dal Corso, wrote:
> There are tutorial, examples and the user's guide with these
> information.
> Please read these before starting big calculations.
There are tutorial, examples and the user's guide with these
information.
Please read these before starting big calculations.
Note that the computation of temperature dependent elastic constant
requires a lot of computational resources and its implementation is
still work in progress.
Andrea
On
Dear Yuvam,
You have 3 options:
1) Semi-empirical corrections. DFT-D3(BJ) etc, available directly in QE.
Negligible computational cost. My first choice if I don’t want to use ASE
(see below).
Other pairwise corrections in QE (D2 and TS) are less accurate.
DFT-D4 is newer and more accurate, esp.
Dear user,
I want to compute elastic constants at various temperatures using
thermo_pw. According to the user guide, I made three input files i.e one
for pw.x (named it scf.in), second file named phonon_control and third file
named thermo_control.
I first made a run using the following command,
You could find the following paper that compares different van der Waals
functionals useful:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.153412
My regards,
Isaiah
On Fri, Aug 21, 2020 at 11:19 AM Fabrizio Ferrari <
ferrariruffino...@gmail.com> wrote:
> Dear Yuvam,
> I am not an
Dear Yuvam,
I am not an expert of vdw interactions. If you don't know it already, there
are some examples of vdw calculations with QE in folder
'test-suite/pw_vdw'. Not sure if you'll find what you are looking for, but
perhaps you could start by having a look there.
Best regards,
Fabrizio
On Fri,
Hello experts,
Can anyone give some valuable information on this?
Thank you.
Regards
Yuvam Bhateja
IIEST Shibpur
On Mon, 17 Aug 2020, 2:04 pm Yuvam Bhateja, wrote:
> Dear experts,
>
> Hope you are doing well.
>
> I want to enable van der Waal interaction with my heterogeneous system
> having
sorry I forgot to answer :-(
try to add nx ny and nz to the namelist and have care to run pp.x
with one mpi task only.
Hope it solves your problem
Pietro
On 20/08/20 05:11, Thanh-Nam Huynh wrote:
Dear Pietro,
Thank you for response. Here is the input for the scf calculation:
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