Dear Zhao
The most efficient way is reducing the mixing_beta, you may try 0.1 -0.01 or
even smaller if you can afford the CPU time. Is 50 enough for O? You may check
it, the smallest value usually is given in the PP file. A personal experience
is that do not use semi-core PP. I do not understand
I would give a shot to local-TF, mixing-beta not too small (~ 0.3).
is it a metal ? does increasing degauss help ?
is this an instability related to the occupation of the U-projectors ?
does it converge if you if you remove U ?
does the fcc cell with 10 atoms converge ?
stefano
On 09/10/2015 09
Dear Oliver,
Thanks a lot for your reply. It was annoying me too. But I coludn't find
the source to the problem.
-Aditya
On Thu, Oct 8, 2015 at 10:03 PM, Oliver Albertini
wrote:
> I saw this binary output when I did not specify the complete path for the
> pseudopotential file in the scf.in fil
Dear Users,
I'm having some difficulty understanding the what the output files from
projwfc.x are actually showing. I've searched through the forum and
couldn't find a very informative answer regarding this question. The
projwfc.x input file documentation is not very helpful either, but
perhap
Dear all,
I am trying to compute the entropy change for CNT molecules over a metal
surface. I found online that with the QHA package one can compute the
vibration entropy using FQHA.x. However, I could not find proper
documentation in order to know the input parameters. I was wondering if
someone
Hi Hank,
In the end of projwfc input filediscription you can find enough usefull
information about the order of mi states.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html
Also you should know in the presence of SOC the PDOS is some how more
complicated and spherical harm
Thank you for your swift reply.
I tried looking through the input file description, and I did not
understand exactly what I was reading. I was under the impression that
the section titled "Orbital Order" was only for non-spin orbit
calculations. I think my understanding of total angular momentu
Dear all,
I have run pw.x (QE v5.02) to find the lattice constant of the bulk
Pb(Mg1/3Nb2/3)O3 at which Etot is minima. I started with lattice constant
equal to 7.00 a.u and then I gradually increased the lattice constant up to
10.00 a.u without reaching to the minimal energy. For lattice cons
Dear All.
I would like to know, please, whether it is possible to use DFT+U with U
for d and f orbitals (for example, of Yb) simultaneously.
Thank you,
Juliana Morbec
Postdoc
University of Chicago
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Dear Stefano and Pang,
Thank you very much for your advices.
I reduced to 10 atoms, then it converged well. But when I enlarged to 40
atoms, it cannot converge with the same parameters of 10 atoms.
I then made a little change about the lattice parameters:
Sr (0, 0, 0) -->
Dear all,
I am facing scf convergence problem while doing a calculation on a slab
interface by using esm_bc=bc2 .The scf does not converge after 100
iteration .I have given 14 angstrom vacuum in my slab. Here I am providing
my input file details. Kindly correct me if something needs to be changed .
This question is resolved. I understand a little better now that in small
field regime one solves for polarized Bloch states and as such the charge
density is indeed periodic.
Mostafa
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