he output of a self-consistent calculation
>
> Paolo
>
> On Mon, Nov 18, 2019 at 3:45 PM Pablo García Risueño <
> garcia.risu...@gmail.com> wrote:
>
>> Dear Espresso community
>>
>> I wanted to ask whether there is any information on sp3 and sp2
>> hybridized
Dear Espresso community
I wanted to ask whether there is any information on sp3 and sp2 hybridized
C atoms or on which bonds are double in the output of QE (I guess that the
answer is 'no', but I wanted to be sure).
Thank you very much. With kind regards.
--
--
Dr. Pablo García Risueño
Dear friend
I would like to know if I am actually subscribed to the list; if not, may
you register me?
Thank you very much. Best regards.
--
--
Dr. Pablo García Risueño
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. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg
Tel. +49 040 42 83 84 82 7
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able and you want to
avoid it.
Best regards.
--
--
Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg
Tel. +49 040 42 83 84 82 7
POSSIBLE_BUG_QE.pdf
Description: Adobe PDF document
; /
>
> iflag = 3
> output_format = 5
> fileout = 'diff.xsf'
> /
>
>
>
>
> Thanks,
> Rita
> NISER, BHUBANESWAR
> INDIA
>
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input files and part of the
output informations.
Thank you very much. Best regards.
--
--
Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg
Tel. +49 040 42 83 84 82 7
EXECUTION FILE:
mpirun -np 32 /home/QE_files/pw.x < inputf
Dear Quantum Espresso community
I would like to ask if there is a way in QE to find equivalent q-points for
phonon calculations (sorry if my question is too basic).
Thank you very much. Best regards.
--
--
Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg
.0 0.0
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Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg
Tel. +49 040 42 83 84 82 7
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I am surprised with the results...*
Thank you very much for your attention. Best regards.
HTH
>
> stefano
>
> Quoting Pablo García Risueño <garcia.risu...@gmail.com>:
>
> > Dear professor
> >
> > Thank you very much for your reply. The differences are important in
. Nothing to worry about in my
> opinion.
>
> By the way: Davidson diagonalization is typically faster than CG; do not
> specify incompatible options in K_POINTS (gamma or automatic, not both;
> gamma should be used unless you have a good reason not to)
>
> Paolo
>
> Il 28/dic/
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Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
20146 Hamburg
Tel. +49 040 42 83 84 82 7
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Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
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ult to converge than smaller ones, and there may be
> significant differences between "nasty" and "easy" systems.
>
> Paolo
>
> On Tue, Nov 8, 2016 at 4:07 PM, Pablo García Risueño <
> garcia.risu...@gmail.com> wrote:
>
>> Thank you very much aga
em
> (possibly times a small multiple)." *More accurate estimates depend a lot
> upon details of the calculation that are not easy to predict (such as how
> quickly the system converges)
>
> Paolo
>
> On Tue, Nov 8, 2016 at 12:18 PM, Pablo García Risueño <
> garcia.risu
/uploads/Doc/pw_
> user_guide/node14.html
>
> Paolo
>
> On Tue, Nov 8, 2016 at 11:29 AM, Pablo García Risueño <
> garcia.risu...@gmail.com> wrote:
>
>> Dear Federico
>>
>> Thank you very much for your message. Unfortunately these tests seem to
>>
oking for regarding
> scaling vs all the parameters of th system thou, but maybe they can help
> somehow.
>
> [image: Université Paris-Sud]
> *Federico IORI*
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> Bâtiment 510 - Rue André Rivière
> 91400 Orsay
>
>
> --
the scaling is linear, quadratic or cubic. Of
course I can do tests on my own, but they would be just partly reliable due
to Amdahl's issues.
Thank you very much for your help. Best regards.
--
--
Dr. Pablo García Risueño
Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117
Muchas gracias, os pregunto en cuanto tenga duda. Un cordial saludo
: )
2012/10/23 Layla Martin-Samos :
> Si, Pablo! it is minimal, but is a good starting point. Do not hesitate to
> contact us for helping you in maintaining synchro with espresso repository.
>
> cheers
>
> Layla
>
> 2012/10/23
Dear Espresso team
I need to investigate the Espresso code, and I would like to know
whether there exists a Developers guide, where the way the program
works is explained (e.g. how the main program works, which are the
main subroutines and variables, when the main subroutines are called,
and so
Hi! I thought it would be wiser to try to make work the simplest version
first...
2012/9/18 Filippo Spiga
> On Sep 18, 2012, at 9:49 AM, Pablo Garc?a Risue?o <
> garcia.risueno at gmail.com> wrote:
>
> v.2.1.4
>
>
> Such an old version? Sure?
>
> Have you tried to merge your changes to the
Actually they does not work. How could I find what is wrong in my
compiler/libraries/machine/whatever?
The 2.1.4 version that my colleague sent me compiles (after commenting the
line with mpif90 in the configure), but the examples crash. The 2.1.4
version downloaded from the website gives error
Dear Filippo
Thank you very much for your help. Unfortunately, the version that is
crashing is actually v.2.1.4 (I have to use it because it is well suited to
some functions that were written some years ago...). When I run pw.x with
the attached input, I obtain the attached output, where the scf
Dear Paolo
Did you download this version with svn? Could you explain me how you did it?
Best
2012/9/17 Paolo Giannozzi
> On Mon, 2012-09-17 at 10:56 +0200, Pablo Garc?a Risue?o wrote:
>
> > I also tried with calculation='scf' in the control block (I think
> > it is actually default)
>
> it
Hi! The problem is that this concrete version is expected to be well suited
to some additional code that other scientist wrote some years ago, so we
agreed I would use this version to avoid further problems...
2012/9/17 Yue-Wen Fang
> Dear Pablo,
>
> I think you'e better use the latest
Dear Fang. I also tried with calculation='scf' in the control block (I
think it is actually default), but the result is the same (actually I think
I am running the version 2.1.4). The complete output is
Program PWSCF v.2.1.4 starts ...
Today is 17Sep2012 at 10:54: 6
Ultrasoft
Dear Lorenzo
I think I did not express properly in my first email. Actually the problem
is given by the Espresso 4 version, not by the 5.0.1-GPU one...
Thank you very much, and best regards
2012/9/17 Lorenzo Paulatto
> On 17 September 2012 10:20, Pablo Garc?a Risue?o > wrote:
>
>> Dear
Dear Fang
Thank you very much. The input is a very standard one:
prefix='silicon',
pseudo_dir='/users/sol/risueno/Asier/esp4/pseudo'
outdir = '.',
/
ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1,
ecutwfc = 12.0,
/
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
Dear Espresso experts
I am making my first steps in Espresso. Unfortunately, I am still unable to
make it run. After doing $ configure and $ make pw (Espresso 4), everything
is all right. Howver, if I do
$ /users/sol/risueno/Desktop/espresso-5.0.1-GPU/bin/pw.x < si.scf.in >
si.scf.out
No error
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