S7N 5E2
Canada
Tel: +1 306 261 2369
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Dear All,
Is there any repository of QuantumEspresso where I can get PAW in UPF for
Pb, Ti and Ba ?
Thanks and regards,
Yours sincerely,
Suza W
R Associate
RRI 560080
Dear Giuseppe,
Thanks for your enail. I've actually optimized several iron surfaces and
settings in pw.x but moving on cp.x and ensamble-DFT I had to change many
things such as pseudopotential (here i need a GC PP). If this is important I
can paste here one of the pw.x relaxation input file.
Vincenzo, Giuseppe,
in principle it was meant to do Born-Oppenheimer MD - i.e.
use ensemble-DFT minimization of the electronic-structure
(a combination of conjugate-gradient and unitary rotation
minimizations), and verlet ionic steps.
In practice, I do not think it has ever been tested fully
On Wed, 2013-05-08 at 17:48 +0200, Henning Glawe wrote:
> > Anyway: is your problem solved? if not, please specify
> > what you need data file for.
>
> Basically just for running some code patched into pp.x.
if you can run the postprocessing code on the same number
of processors that were used
On Wed, May 08, 2013 at 04:54:20PM +0200, Paolo Giannozzi wrote:
> inside QE there is actually a sort of "wrapper" (PW/src/buffers.f90)
> that can read/write to file or to RAM depending upon the value of a
> variable. It used to work for a single unit, but now it has been
> extended to an
On Wed, 2013-05-08 at 17:24 +0200, Thomas Gruber wrote:
> from 2013-02-01
this is the date of the release. Unfortunately qe-forge doesn't
seem to keep track of the date of the individual files in a release
> To patch "missing.diff" after "espresso-5.0.2-5.0.3.diff" is useless
it is
> and to
On Wed, May 08, 2013 at 05:00:27PM +0200, Paolo Giannozzi wrote:
> On Wed, 2013-05-08 at 15:09 +0200, Henning Glawe wrote:
> > As far as I understand the code, all IO to outdir is performed via IOTK;
>
> actually only "small" xml files and files in "collected" format are
> written using iotk (the
Dear Vincenzo
Before discussing your setup, I note that you are using the ensemble-DFT
approach implemented in cp.x. I suspect (but perhaps I may be wrong), that it
cannot be used to propagate ions in a proper (NVT, NPT, ...) molecular dynamics
simulation, but only to optimize structures
2
--
Thomas Gruber
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
Tel: +49 (0)3731 392006
Email: thomas.gruber at physik.tu-freiberg.de
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On Wed, 2013-05-08 at 15:09 +0200, Henning Glawe wrote:
> As far as I understand the code, all IO to outdir is performed via IOTK;
actually only "small" xml files and files in "collected" format are
written using iotk (the latter, in binary format). Large temporary
scratch files are written
On Wed, 2013-05-08 at 09:48 +0200, Axel Kohlmeyer wrote:
> if there are some people here on the list that would be interested in
> having such a wrapper and would be volunteering some time testing and
> providing feedback, i might be tempted to give it a try and write such
> a wrapper.
inside QE
Arles V. <-###
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you can use the cell you have created for the pure graphene, or a 2x2,
3x3 version of it and then simply add the adatom in the desired place .
the code will recognize the reduced symmetry and will adapt the list of
kpoints accordingly.
stefano
On 05/08/2013 02:23 PM, yelena wrote:
> Hello
On Wed, May 08, 2013 at 09:48:39AM +0200, Axel Kohlmeyer wrote:
> have you tried using a ramdisk? if your machine is linux based, then
> you can usually access up to half of the physical memory via /dev/shm.
Yes, I tried this and it seems to work, in conjunction with tar to
transfer data to the
On Wed, May 08, 2013 at 11:39:54AM +0200, Paolo Giannozzi wrote:
> On Tue, 2013-05-07 at 22:32 +0200, Henning Glawe wrote:
>
> > Is this compatible to all postprocessing codes, such as dos.x
> > and pp.x and the phonon code ph.x?
>
> I think it should. It is presently incompatible with option
>
Hello everyone!
I am asking for suggestion. I'm trying to make input for scf
calculation (and then for electron-phonon... ) for graphene with
adatoms.
I've been doing calculation with monolayer graphene and I used
hexagonal lattice to describe it and large c/a with vacuum to simulate
/pw_forum/attachments/20130508/b953a576/attachment.html
On Tue, 2013-05-07 at 22:32 +0200, Henning Glawe wrote:
> Is this compatible to all postprocessing codes, such as dos.x
> and pp.x and the phonon code ph.x?
I think it should. It is presently incompatible with option
"wf_collect".
P.
--
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via
On Tue, 2013-05-07 at 19:28 -0400, Vic Bermudez wrote:
> starting_magnetization=0.17
should be starting_magnetization(1)=0.17
and should not be needed if option
> occupations='from_input'
is present. In general: either you set the
occupations or the total magnetization,
or you set them free
On Wed, 2013-05-08 at 08:04 +, Ij?s Mari wrote:
> the calculation of Raman cross-section is not available for
> spin-polarized systems [...] I wonder if there have been advances
short answer: no
P.
--
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine,
Dear Vic,
I think you could just specify the total_magnetization, and if the
surface is metallic, or magnetic, use also smearing?
nicola
On 08/05/2013 01:28, Vic Bermudez wrote:
> Hello,
>
> I want to do a calculation for O2 (in its triplet ground state)
>
On Tue, May 7, 2013 at 8:57 PM, Henning Glawe wrote:
> Moin,
> we have recently discovered performance problems on our parallel scratch file
> system (fhgfs) in a 400-node-cluster.
> Much of the blame went to my quantum espresso jobs (custom-patched 4.3.2). I
> am performing calculations on
Dear all,
at the present, the calculation of Raman cross-section is not available for
spin-polarized systems. In the pwscf forum archives, I was only able to find
discussions on the topic dating back to 2010. I wonder if there have been
advances since then?
Best wishes,
Mari Ij?s
PhD
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