Hello Giovanni,
Thanks for your very helpful reply. For bulk Zr metal I got exactly the
same energy as you did (-614.42000823 Ry). However, my PAW energy for the
free atom is -304.20806979, which is considerably less negative than yours
and explains my erroneous cohesive energy. The only a
It is really quite tricky to get the isolated atom energy right.
You may have to use nosym=.true., to specify a small smearing, to force
different magnetizations and even to specify manually the occupations.
Even the same input can produce different result on different machine because
of differe
Hello Lorenzo,
Thank you for your comments. Yes, getting the free-atom energy right is
tricky. Below is a sample input file that, when used with a USPP and not a
PAW PP, gives the correct Zr free-atom energy. I say "correct" because the
correct cohesive energy (i.e., very close to experime
It is possivble that one_atom_occupation does not work with PAW, I've never
tried it. Or maybe it is failing because the orbitals are not in the order you
expect. I hope to be able to have a look at it in the future, although it
won't be very soon
thank you for sharing your problem!
On Wednesd
Indeed, just to give an example of the case under study (isolated Zr atom):
hexagonal supercell
ibrav=4,
a=12, c=15
ATOMIC_POSITIONS {crystal}
Zr0.0 0.0 0.0
produces 24 Sym. Ops., total energy -306.74916039 Ry and total magnetisation=2
cubic supercell
ibrav=1,
a=12
ATOMIC_POSITIONS {crystal}
Hello,
I am a regular user of quantum espresso on the RCAC clusters. I am writing
to request the installation of the latest version (QE 5.2.1) and make it
available as a module. The latest package is available in this link:
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package
Sorry please ignore this message. I was supposed to send this to the local
cluster administrators :)
Sridhar
On Wed, Oct 14, 2015 at 10:45 AM, Sridhar Sadasivam
wrote:
> Hello,
> I am a regular user of quantum espresso on the RCAC clusters. I am writing
> to request the installation of the lates
hello,
i am a new user of Quantum Espresso.so i don't know everything about it. i
need a help.
I want to simulate large area graphene. Can i use "Periodic Boundary
Condition" to do it ?
And please suggest me some ways, how can i develop my skill in this
software ???
thanks in advance,
Rojib
hello,
i am a new user of Quantum Espresso.so i don't know everything about it. i
need a help.
I want to simulate large area graphene. Can i use "Periodic Boundary
Condition" to do it ?
And please suggest me some ways, how can i develop my skill in this
software ???
thanks in advance,
Rojib
On Wed, Oct 14, 2015 at 2:35 PM, rojib raj wrote:
> hello,
> i am a new user of Quantum Espresso.so i don't know everything about it.
> i need a help.
> I want to simulate large area graphene. Can i use "Periodic Boundary
> Condition" to do it ?
>
​don't do that right away. start with simpler p
10 matches
Mail list logo
