Dear Andrey,
This type of system usually needs a DFT+U or hybrid functional
treatment, otherwise the electrons are too delocalized. Perhaps this is
the reason for lack of convergence.
Hope this helps,
José Carlos Conesa
El 29/09/2019 a las 16:08, Andrey Chibisov escribió:
Hello.
I study Ce
Dear Paolo,
Yes, I can't get convergence of the first scf cycle.
> does it work with smearing?
I tried with smearing and I have the same situation. The first scf cycle
doesn't get convergence.
> it work with smearing (and a larger value for degauss)
Do you mean a small value for degauss, not
Dear Stefano,It does not help. 30.09.2019, 00:16, "Stefano de Gironcoli" :did you try using mixing_mode='local_tf' ?stefanoOn 29/09/19 16:08, Andrey Chibisov wrote:
Hello.
I study Ce19O32 cluster, but I can't get the total energy convergence.
My input file is:
&CONTROL
calculation ='relax',
... by the way: are you really sure you need more than 999 real-space
boxes? I am quite sure 999 was chosen as a sufficiently large number nobody
would ever need. Please have a look at example03 in PP/examples.
Paolo
On Sun, Sep 29, 2019 at 8:46 PM Paolo Giannozzi
wrote:
> On Sun, Sep 29, 2019
You can't get convergence of the scf cycle, or of the structural
optimization? In the former case, does it work with smearing (and a larger
value for degauss) instead of fixed occupations?
Paolo
PG
On Sun, Sep 29, 2019 at 4:09 PM Andrey Chibisov
wrote:
> Hello.
> I study Ce19O32 cluster, but
On Sun, Sep 29, 2019 at 8:16 AM Lucas Nicolás Lodeiro Moraga <
lucas.lode...@ug.uchile.cl> wrote:
>
> I explore the code, and a defined variable caught my attention. INTEGER,
> PARAMETER :: N_MAX_BOXES = 999
>
exploring the code is a good idea. Just explore it a little bit more: what
is N_MAX_BOX
did you try using mixing_mode='local_tf' ?
stefano
On 29/09/19 16:08, Andrey Chibisov wrote:
Hello.
I study Ce19O32 cluster, but I can't get the total energy convergence.
My input file is:
&CONTROL
calculation ='relax',
restart_mode='from_scratch',
!restart_mode='restart',
wf_collect = .TRUE.,
Hello.
I study Ce19O32 cluster, but I can't get the total energy convergence.
My input file is:
&CONTROL
calculation ='relax',
restart_mode='from_scratch',
!restart_mode='restart',
wf_collect = .TRUE.,
verbosity='high'
pseudo_dir='/home/achibisov/CeO2/PBEsol',
outdir='/home/achibisov/CeO2/C
