Dear Yun-Peng,Plz try to decrease mixing and perform some convergence tests for your cutoff energy to remove the oscillation of the energy! In addition, this oscillation could also be caused by the unreasonable smearing methods for metals.BestsFang
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Peter Cybertron> 20
Thank you for your suggestion, I will first try a smaller beta.
Yun-Peng
On 09/11/2015 05:00 PM, Youssef wrote:
> Dear Yun-Peng,
>
> Generally non-collinear calculation is hardest to converge, but I
> can't figure it out without knowing your physical system nor without a
> complete scf file.
>
Dear Yun-Peng,
Generally non-collinear calculation is hardest to converge, but I can't
figure it out without knowing your physical system nor without a
complete scf file.
But firstly, you should reduce your mixing factor instead of increase
it , start with mixing_beta = 0.1 and compare.
Dear Peter (or Yun-Peng??),
Two wild guesses: 1) Did you check that the cut-off energies employed
are sufficient? 2) The 'mixing_beta' is very large; the smaller this
value, the tighter the convergence. Well, up to some limit; I would try a
value closer to 0.3 or so. (If your system has a b
On Sep 11, 2015 11:44 PM, "Peter Cybertron"
wrote:
> Hi,
>
> I am working in University of Florida as a postdoc.
> I am exploring the spin-orbital calculations using pwscf, and I
> encounter a very slow convergence like this:
> > grep estimated scf.out
> estimated scf accuracy< 0
According the the error message "reading projwfc namelist", I think the
error comes from the format of your input file, are you sure it is OK to
include blank lines in your input file?
Yun-Peng
On 09/11/2015 04:03 PM, Kanak Datta wrote:
Dear researchers
I have been working on bilayer TMDC ma
Dear researchers
I have been working on bilayer TMDC materials. I have been facing problems
with projwfc package.
Although, for monolayer 2D materials, I was able to extract PDOS and the
simulation worked fine , whenever I tried a bilayer structure, the projwfc
would give the following error:
Hi,
I am working in University of Florida as a postdoc.
I am exploring the spin-orbital calculations using pwscf, and I
encounter a very slow convergence like this:
> grep estimated scf.out
estimated scf accuracy< 0.0004 Ry
... (100 similar lines)
estimated scf ac
M. C. Reyna Méndez Camacho.
From: reyna1...@hotmail.com
To: pw_forum@pwscf.org
Subject: Cut-off and 6 core
Date: Fri, 11 Sep 2015 11:07:10 -0500
Hello, good day:
I have two questions.
1.-The specifications of the computer you recently installed QE,
says:Processor: 6-Core Intel Xeon E5Cores
Hello, good day:
I have two questions.
1.-The specifications of the computer you recently installed QE,
says:Processor: 6-Core Intel Xeon E5Cores number: 6
Mi question is: in the .out file says: Parallel version (MPI & OpenMP), running
on 12 processor cores Number of MPI processes:
Dear Stephan,
This error could be caused by the dyn files. Please confirm that all the
dyn files at each q pint are generated by ph.x successfully.
Bests
Fang
2015-09-09 18:23 GMT+08:00 Ludwig, Stephan <
stephan.lud...@pi1.physik.uni-stuttgart.de>:
>
>
> -Original message-
> *From:* L
Dear Dr. Filipe,
Thank you for your kind assistance! It seems that I cannot get empirical
parameters here, thus performing many tests for k grid convergence as you
said could be the only way to settle the matter.
Bests
Fang
2015-09-11 11:34 GMT+08:00 Filipe Camargo Dalmatti Alves Lima <
fl...@
On Fri, 2015-09-11 at 11:47 +0200, Andrea Dal Corso wrote:
> The group should have inversion to check the parity with respect
> inversion symmetry. You can have all the information that are in the
> character tables when you know how a wavefunction
Sorry, I meant ... when you know according to whi
The group should have inversion to check the parity with respect
inversion symmetry. You can have all the information that are in the
character tables when you know how a wavefunction transforms for a
symmetry operation, but which information is of interest to you depends
on your problem, it cannot
Hi Andrea,
Thanks for your answer.
In the bands out put,
**
xk=( 0.0, 0.0, 0.0 )
double point group C_s (m)
there are 4 classes and 2 irreducible representations
the
The numbers indicate, for each band, the number of the representation of
the small group of K. The character table for the point group is written
in the output of the bands.x program and the number corresponds to the
number of the representation in the character table.
HTH,
Andrea
On Fri, 2015-
Dear users,
I need parity wave of each bands of band structure (in some specific K
points known as TRIM points) [PRB 76, 045302] to determine the
topological-->trivial phase transition.
In 2013 some body ask about the parity and Prof. Giannozzi suggest to use
bands.x. I did and get a .rap file. B
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