Dear QE users and experts,
The Final energy after relaxation with and without
spin polarization is different.It is,a bit, on higher side with spin
polarization. Do we need to include spin polarization during relaxation,?
What is the best approach to proceed?
Thank You.
A
Dear Rajesh,
Yes, you are right.
The order does matter.
Eb= Et-Ex
Eb= Ex-Et
In the first case, negative is preferable while in the second case, a
positive value is...
Regards
Saif
On 14 Nov 2017 1:03 pm, "Rajesh" wrote:
I think order doesn't matter. It's a simple concept. If energy of
individua
I want to investigate the behavior of the phosphorus spin. I know that three
methods implemented in Espresso:
1. Spin-polarized calculations (nspin = 2)
2. noncollinear calculations (noncolin)
3. Spin-orbit calculations (lspinorb)
In the first case, the electron spin is described.
Dear colleagues,
I think order doesn't matter. It's a simple concept. If energy of
individual atoms is more than the compound, the compound is more stable and
vice-versa.
On Nov 14, 2017 19:01, "Saif Ullah" wrote:
> I'm not aware of the system under study, but if it is a new material, then
> one should calculate
Dear experts,
I am curious to which decimal a typical DFT calculation (more specifically
PW Pseupotential based) is considered realistic. In other words, at which
"DeltaE" are KS states inevitably degenerate?
Thanks in advance for your help and time!
Chris
Ewha womans University, Seoul, Korea
Q
I'm not aware of the system under study, but if it is a new material, then
one should calculate phonons to check the stability.
If the system is already synthesized and you are studying the effect of
doping/adsorption, then binding/formation/cohesive/adsorption energy(ies)
is(are) enough.
Also, k
Dear Saif Ullah,
The negative value of binding energy is not enough to predict stability?
Why do we need phonon calculations for that?
On Tue, Nov 14, 2017 at 2:37 PM, Saif Ullah wrote:
> Dear,
>
> Ebin = Etot - ENi - EBi - 3EO
>
> Or depends on how you write.
>
> For stability, you need to calc
Dear,
Ebin = Etot - ENi - EBi - 3EO
Or depends on how you write.
For stability, you need to calculate phonons.
Regards
Saif
Dept. Physics, UFJF, Brazil
On 14 Nov 2017 6:51 am, "Sudha Priyanka" wrote:
> Can anyone suggest how to calculate binding energy of my crystal NaBiO3 by
> using Quantum
Dear Pachineela,
Well, there is an on-line copy:
https://depositonce.tu-berlin.de/handle/11303/547
A short historical note on shifting the k point mesh, Monkhorst and Pack
published their initial algorithm to obtain the equidistant mesh, which
avoided the Gamma; then there was a Comment
Hello everyone,
I have started to test scf calculations with HSE hybrid functionals
using QE 6.2 which should have the ACE algorithm by default. As far as I
understand the papers concerning ACE right (e.g. J. Chem. Theory
Comput., 2016, 12 (5), pp 2242–2249) the ACE operator has to be
constru
Can anyone suggest how to calculate binding energy of my crystal NaBiO3 by
using Quantum Espresso?
I have successfully completed the SCF of NaBiO3 using GGA-PBE. I have
checked the SCF file and found the energy value : -333.03842 Ry/unit cell.
I have performed total energy calculation of isolate
Dear Sir,
thanks for the reply. Can I get a copy of your thesis?
thanks,
On Tue, Nov 14, 2017 at 1:23 AM, Ari P Seitsonen
wrote:
>
> 1) rm -rf ${VASP_DIR}
> 2) wget qe-6.2.tar.gz
> 3) Compile and compute
>
> ;)
>
> Well, my guess is that this is a cell - for example hexagonal - whe
Dear Pascal, Dear Stefano, dear all
In a symetric system where two reactions A1->B1 and A2->B2 go trough the same
saddle point, following the eigen vector responssible in each NEB is quite easy.
For example in NEB 1, here I plot the number of "negative" frequencies as a
function of the path/15
13 matches
Mail list logo
