Dear all,
I had a question about running blue moon calculations with Quantum Espresso.
To get the free energy profile along a reaction coordinate, we can run several
constrained MD calculations and use the blue moon ensemble averages to get free
energy gradients. These gradients can then be
Dear users and developers,
Is it possible to plot 1D-distribution of the charge density with pp.x?
Looks like for plot_number=0 ifrag cannot be anything than 3.
With the following input only myinput.rho is generated.
(I tried the latest QE version.)
prefix = myinput
filplot = myinput.rho
Hi,Fabrizio
Thank you for your kind clear answer. It really helps.
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
Dear QE users,
I want to construct an anatase (101) slab starting from the experimental CIF
file of anatase (obtained from the American Mineralogist Crystal Structure
Database) but I am unsure of the correct procedure with the associated
convergence tests of the parameters of the QE
So you start from the scratch of the index notation:
XC-000i-000i-000i-000i-000i-000i
The first slot is for LDA-exchange, the second LDA correlation, the third GGA
exchange, then GGA correlation, MGGA exchange and MGGA correlation.
Now, you want to use the MGGA_C_M06 (with no exchange?) which has
Hi, Fabrizio
I found the following information in the link you provided,
MGGA_C_M06(id=235): Minnesota M06 correlation functional
However, the calculation does work when I use input_dft="MGGA_C_M06" or
input_dft="id=235"
In the user guide, I also found the following description, but where
Dear Jibiao,
I stress the following lines from the user guide:
The complete list of libxc functionals (and their IDs) is available at:
https://www.tddft.org/programs/libxc/functionals/
So you can find there the IDs to put in the index notation.
Cheers,
Fabrizio
