Hi Vishva,
As the CRASH file says, the first and second atoms in your input file
differ by exactly one lattice vector. In fact, there are several such pairs
of atoms in your input file that differ by exactly one lattice vector -- in
other words, those pairs of atoms are directly on top of each
Ciao Nicola
You're right, I've mixed two different things too much with a
misleading result. The first information was "use Gaussian smearing
because in my experience makes scf more stable". The second was "if
you use Gaussian smearing and scf_must_converge=.false., then you may
reduce
On 13/05/2024 17:26, Giuseppe Mattioli wrote:
occupations= 'smearing'
smearing= 'cold'
degauss= 0.05 ! I know it's quite large, but necessary to
stabilize the SCF at this preliminary stage (no geometry step done yet)
mixing_beta= 0.4
If you want to stabilize the scf it is
Dear Antonio
The actual time spent per scf cycle is about 33 minutes.
This is not so bad. :-)
The relevant parameters in the input file are the following:
Some relevant parameters are not shown.
input_dft= 'pz'
ecutwfc= 25
Which kind of pseudopotential? You didn't set
I did some tests. For 1000 Si atoms, I use 2010 bands because I need to
get the band gap value; moreover, being a cluster, the surface states of
the truncated bonds might close the gap, especially at the first steps
of the geometry optimization, so it's better I use few empty bands. I
managed
Thank you for your answer. When I put the atomic position in angstrom, I
got a crash report that is attached here.
On Mon, May 13, 2024 at 4:38 PM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
> Dear Vishva,
>
> before running any calculation it is a good practice to visualize your
>
Dear Vishva,
before running any calculation it is a good practice to visualize your
input structure, because many times convergence issues derive
from errors in the input geometry.
If you do so with yours, you see atoms at extremely small distances from
each other, which prevents pw.x from
Dear Users
I try to run Fe (bcc) structure 2x2x2 supercell for relaxation
calculation but scf does not converge in 1000 iterations. Secondally how
many no. of atoms in Fe (bcc) structure. Here I attached my input file.
--
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry
Dear professors and experts:
When i use pw.x and ph.x to calculate the Born effective charges and Dielectric
Constant of some materials.there are some problems, it can't output Born
effective charges and Dielectric Constant in the ph.out.
the output in the ph.out file like this:
On 5/12/24 15:43, wangzongyi via users wrote:
Then I cut down several steps, I submitted
pw.x < al_scf.in > al_scf.out
pw.x < al_nscf.in > al_nscf.out
projwfc.x < al_projwfc.in > al_projwfc.out
followed by the python shell. What is different? The picture output by
the program become correct!
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