Dear Aleksandra,
> problems with 300-350-400K (reaching minimum Etot+Ekin fluctuations
> after a reasonable amount of steps) but cannot reach it for 600K.
> dt = 60 ! 3fs, 1/10 of the highest vibration T
You should try the calculation with smaller dt, such as dt = 10.
At high temperature,
On 25/11/2022 12:59, Riccardo Piombo uniroma1 via users wrote:
Thanks to all for the replies,
Prof. Ceresoli I imagine that by "collecting" you mean what prof.
Giannozzi said: the coefficients are stored in binary files and you have
to manage them with a script
more exactly, "collected" = "a
Dear users and developers,
Are there any tricks for running an NPT ensemble with pw.x (vc-md) for
high-temperatures? I do not have problems with 300-350-400K (reaching
minimum Etot+Ekin fluctuations after a reasonable amount of steps) but
cannot reach it for 600K. Below I show the basic input para
Dear Iurii,
Thank you for the reference links. I followed them and ran some tests. It works
with U prediction. However, with CoPS3, I wonder whether even Hubbard's
inclusion is working.
So there is some change. Is it not what you expect?
Problem: Without Hubbard U inclusion lattice paramete
Dear Vivek,
> I want to predict the self-consistent Hubbard parameter using HP code.
Please have a look here:
https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022
> ...but the structure remains the same.
>From your input and output files I see this:
Dear all,
I am trying to run a vc-relax calculation for CoPS3 in bulk with the Hubbard U
parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked
it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter
has no effect on the lattice parameter. It remai
Thanks to all for the replies,
Prof. Ceresoli I imagine that by "collecting" you mean what prof.
Giannozzi said: the coefficients are stored in binary files and you have
to manage them with a script
as the one that you advised me. I think I'll take a look at your script,
by now I did some te
Dear Riccardo,
the wfc*.dat files generated by QE in the scratch directory do
contain the actual plane wave coefficients, not just the square modulus.
The wfc coefficients are "collected", no need to do MPI stuff.
As Paolo Giannozzi pointed out, you can use pp_example.f90 or the routine
read_
