Aleksandra:
you are very right and I commend you for your thoroughness. Only figures that
can be reproduced should be reported. Usually, lattice constants can be
computed and reported with a higher accuracy than you observe. This being said,
as Nicola says, the *numerical* accuracy that can
Thank you for the respond!
I was confused with the difference, because if the 3rd digit is “arbitrary”
(depends on libraries, compilers, hardware, etc.) than there is no sense in
reporting lattice constants in papers with this accuracy; however, it is a
common practice.
I used:
conv_thr=1.d-8
Thank you for the respond!
I was confused with the difference, because if the 3rd digit is “arbitrary”
(depends on libraries, compilers, hardware, etc.) than there is no sense in
reporting lattice constants in papers with this accuracy; however, it is a
common practice.
I used:
conv_thr=1.d-8
Last - note that 3.458 and 3.453 are really close - so the accuracy you
have now is good enough for research purposes.
nicola
On 08/01/2019 00:38, Nicola Marzari wrote:
Well, the numbers you get are not infinitely precise - there is
a threshold where you stop
Well, the numbers you get are not infinitely precise - there is
a threshold where you stop minimizing forces and cell geometry,
using forces and stresses that are not perfect because each SCF cycle is
not converged to infinite perfection.
Bottom line - try to tighten all the convergencies
Thanks, I'll take a look.
On Mon 7 Jan, 2019, 8:58 PM Thomas Brumme,
wrote:
> Dear Mohammad,
>
> first of all:
>
> Please take into account that I did the modifications to BoltzTraP more
> than 4 years ago and didn't use the program since that time.
> You really need to check the details by
Dear Mohammad,
first of all:
Please take into account that I did the modifications to BoltzTraP more
than 4 years ago and didn't use the program since that time.
You really need to check the details by yourself. Do a test calculation
for some simple material - one where you have maybe one
Hello Alex,
you should really provide more details to get a meaningful answer.
kind regards
On 07/01/2019 14:24, Aleksandra Oranskaia wrote:
Hello dear users and developers of QE,
I have recently noticed that one and the same QE version that was
installed with different libraries, compilers,
Hello dear users and developers of QE,
I have recently noticed that one and the same QE version that was installed
with different libraries, compilers, on different machines (with very different
hardware) not only gives different total energies for the same inputs but also
quite different
Reassuring maybe not, but consider that pseudopotentials for hybrid
functionals are ... typically nonexistent!
Paolo
On Mon, Jan 7, 2019 at 11:55 AM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> small (?) --> reassuring... :-D
> G.
>
> Paolo Giannozzi ha scritto:
>
> > Well,
small (?) --> reassuring... :-D
G.
Paolo Giannozzi ha scritto:
Well, it's not that NLCC is not supported with hybrid functionals: the code
issues a warning and goes on computing, but this introduces a small (?)
inconsistency
Paolo
On Mon, Jan 7, 2019 at 11:40 AM Giuseppe Mattioli <
Well, it's not that NLCC is not supported with hybrid functionals: the code
issues a warning and goes on computing, but this introduces a small (?)
inconsistency
Paolo
On Mon, Jan 7, 2019 at 11:40 AM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Chris
> Thank you for the
Dear Chris
Thank you for the update, but I must add a comment. I've seen that the
abinit folder contains UPF pseudos (good) built with nonlinear core
correction; this is also good if you perform GGA calculations, but it
is not good at all in the case of EXX calculations, which, AFAIK, do
From: "Sabike Ghasemi"
To: "Quantum Espresso users Forum"
Sent: Sunday, January 6, 2019 2:21:04 AM
Subject: [QE-users] dipole moment of isolated water molecule
hi all
i calculated dipole moment of isolated water molecule with tefield keyword in
qe.i gain it 1.7543 debye. it is
Dear Stefano,
Thank you very much for the answer. It was very helpful.
Have a nice day,
Regards
G.
Il giorno ven 4 gen 2019 alle ore 19:33 Stefano de Gironcoli <
degir...@sissa.it> ha scritto:
> The way I understand the documentation is that if you want to start a non
> collinear magnetic
Dear Christoph,
Thank you very much for the suggestions.
Have a nice day.
G.
Il giorno dom 6 gen 2019 alle ore 16:59 Christoph Wolf
ha scritto:
> short comment: Don Hamann recommended me to use the newer input files from
> abinit for QE pseudos as well as the SG15 inputs are not recommended
Dear QE users,
When I use ph.x to calculate the vibrational frequency, I was faced with
unknown error. It seem to be stop and stay at this step for few days. I am sure
that ph.x is running and the output file is:
Parallel version (MPI), running on 112 processors
MPI processes
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