Thanks Giuseppe.
I think tested for the convergence of ecutrho (as I had not done that
earlier) to obtain an optimum value which is actaully giving good
results in comparison to experimental data.
On 10/23/2014 11:56 AM, Giuseppe Mattioli wrote:
> Dear Elliot
>
>> Problem 1
> Ni.pbesol-n-
Thank Prof. Marzari you for pointing me in the right direction. I also
looked up the lectures.
And I'm ansciously waitng for the the
https://molmod.ugent.be/deltacodesdftto get back online.
On 10/23/2014 11:40 AM, Nicola Marzari wrote:
>
> Dear Elliot,
>
> Problem 1
> the trend LDA <
Dear Elliot
> Problem 1
Ni.pbesol-n-kjpaw_psl.0.1.UPF
ecutwfc = 40.0
ecutrho = 320.0,
Have you tried to reach convergence wrt ecutwfc and ecutrho? The above Ni PAW
pseudopotential (PAW, not US) may require higher cutoffs.
> Problem 2
> I added 15 15 15 Ang t
Dear Elliot,
Problem 1
the trend LDA < PBEsol < PBE is typical, so it all looks good.
The two questions are:
1) VERIFICATION: is e.g. my PBE result, done with pseudopotentials,
correct? I
don't know, but once this website is back online
https://molmod.ugent.be/deltacodesdft you cou
Hello everyone,
Problem 1
---
I'm computing for lattice constant and comparing the employment of
exchange correlation ultra-soft pp such as LDA, PBE and PBEsol. I know
LDA would underestimate the lattice parameter, PBE would overestimate it
but PBEsol should do b
