Hi
As i had mentioned we intensively work on a graphical user interface
for QE targeted
primary on crystallographic data processing (CIF input)
This is in put for pw.x (not cp.x). I hope this is not a problem ...
Functional Diamond input file for QE generated by our code
CheckCif-DFT
Dear Juniper,
Perhaps I could help a bit.
From the crystallographic point of view you don't need 18 atoms to
represent the diamond structure, actually you need only 1 atom at (0,0,0),
because the symmetry operations (translations and rotations) of the Fd-3m
space group will take care of
To all,
It is my understanding that in material science the crystal lattice
structure is an FCC structure with 4 extra atoms inside of it. My PhD
supervisor describes it as two overlapping FCC lattice structures. To
create a visualization of this structure you must define the positions of
18
Dear Juniper,
if your long-term goal is to study warm dense matter, you want to do
molecular dynamics simulations with CP or PW in a large supercell, and
with no symmetry (ibrav=0). Of course, if you want to learn how to do
calculations (it's a long and winding road) you could practive
Dear Juniper,
I don't know about cp.x specifics (I'm using pw.x) and I also do not
understand your email.
But otherwise diamond structure is really simple to input. It should be
something like:
ibrav = 2
ntyp = 1
nat = 2
/
ATOMIC_POSITIONS (crystal)
C -0.125 -0.125 -0.125
C 0.125
> Michal Husak
> > UCT Prague
> >
> > From: users on behalf of
> Juniper Savchick
> > Sent: Monday, February 28, 2022 8:31:49 PM
> > To: users@lists.quantum-espresso.org
> > Subject: [QE-users] Defining C diamond structure c
not remember Fd3m number)
> and only 1 atom in 0,0,0 ...
>
> Michal Husak
> UCT Prague
>
> From: users on behalf of Juniper
> Savchick
> Sent: Monday, February 28, 2022 8:31:49 PM
> To: users@lists.quantum-espresso.org
> Subject: [
ber)
and only 1 atom in 0,0,0 ...
Michal Husak
UCT Prague
From: users on behalf of Juniper
Savchick
Sent: Monday, February 28, 2022 8:31:49 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Defining C diamond structure cp.x
Hello,
I am a gradu
Hello,
I am a graduate assistant at Virginia Commonwealth University and I am
using Quantum Espresso to perform CP molecular dynamics calculations. I
would like to run a simple set up of a single Carbon Diamond crystal
structure. My ultimate research goal is to generate equations of state for
