/pipermail/pw_forum/attachments/20130605/3e4f96a2/attachment.html
que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
? Giuseppe Mattioli? ? ? ? ? ? ? ? ? ? ? ? ? ?
? CNR - ISTITUTO DI STRUTTURA DELLA MATERIA?
? v. Salaria Km 29,300 - C.P. 10? ? ? ? ? ? ? ?
? I 00015 - Monterotondo Stazione (RM)? ? ? ? ?
? Tel + 39 06 90672836 - Fax +39 06 90672316? ?
? E-mail:
? ResearcherID: F-6308-2012
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Hi,
I've been meaning to do this for a while, but I'm finally trying to
install QE-GPU. We run GPAW-GPU on our cluster of 119 M2090 GPUs, so I
have some experience with the devices.
I downloaded QE-GPU-5.0.2-build2.tar.gz.
When I do:
./configure --disable-parallel --enable-openmp --enable-cud
My experience is that lattice parameters and bulk moduli in simple
crystals tend to be better without semicore states than with, but
in some more complex materials, or in organometallic molecules,
you often need semicore states to get decent results
P.
On Wed, 2013-06-05 at 13:44 +0100, Ben Palm
You do not say which version you used and under which exact
conditions. All tests are run before a release.
P.
On Wed, 2013-06-05 at 10:01 -0500, Dongsheng Zhang wrote:
> Hi QE developers,
>
>
> I tried to use lsda.in under ../espresso/PW/tests and got the
> following error message:
>
> iterati
Dear Sakhrawi Taoufek
I'm not sure I have understood... Yes, Bader (or "Natural") charges are (best)
calculated on the all electron density, and Lowdin charges are
calculated in a different way and on the valence charge density only. They are
also projected on atomic orbitals (more precisely,
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> but at the moment I'm getting a
> negative dr2 error with that one.
I know something of such issue... There are workarounds (which I do not
remember, of course... Look into the past threads of the mailing list). You
may also try the multichannel US one.
G.
On Wednesday 05 June 2013 16:22:
Dear Ben
I've used the Cr as a dopant in a host matrix, without testing the bulk modulus
(btw, are the lattice parameters OK? I suppose you are speaking about
metal Cr bulk...)
Only a couple of notes before disbanding the Cr.pbe-sp-van.UPF one
Have you tried to push your cutoffs to very high val
Dear Derek,
Thank you, I will email Cyrille and will download and read their paper
and will report back shortly.
All the best,
Ben
> Dear Giuseppe and Ben,
>
> I did some work last year looking at a rhombohedral Cr3Al crystal
> structure. For both Cr.pbe-sp.van.UPF and Cr.pw91-sp-van.UPF, I
Dear Giuseppe,
I think modifying a few lines of the code has been suggested, and I
could do this locally but I'm not sure whether I'd be able to have the
modifications made to our University computer.
All the best,
Ben
>> but at the moment I'm getting a
>> negative dr2 error with that one.
Dear Giuseppe,
I will try the HGH pp and will try a higher cutoff. I'm using quite
high cutoffs at the moment, but I've not tried the hgh pp yet. I had a
go at making a PAW pp using atompaw, but at the moment I'm getting a
negative dr2 error with that one. I'll try the hgh one now and report
roits. Les distinctions sociales
>
> ne peuvent ?tre fond?es que sur l'utilit? commune
>
> - Article 2 - Le but de toute association politique
>
> est la conservation des droits naturels et
>
> imprescriptibles de l'homme. Ces droits sont la libert?,
>
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
>
>
>
> Giuseppe Mattioli
>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>
> v. Salaria Km 29,300 - C.P. 10
>
> I 00015 - Monterotondo Stazione (RM)
>
> Tel + 39 06 90672836 - Fax +39 06 90672316
>
> E-mail:
>
> ResearcherID: F-6308-2012
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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bert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterot
Hi Paolo,
Sorry I made a mistake when I copied the PP file.
Best,
Dongsheng
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Hi Paolo,
Sorry I made a mistake when I copied the PP file.
Best,
Dongsheng
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?
Best,
Dongsheng
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= = = = = = = = = =
Alexandr Fonari,
graduate student,
Georgia Institute of Technology.
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Dear Giuseppe and Ben,
I did some work last year looking at a rhombohedral Cr3Al crystal
structure. For both Cr.pbe-sp.van.UPF and Cr.pw91-sp-van.UPF, I had
difficulty getting accurate results that matched additional calculations
I did using all electron approaches (full potential LMTO and KKR
> After that I typed make all to get all executable which done without
> showing any errors. So I tried to run a relaxation system which is carbon
> nanotube using this command line:
> mpirun -np 8 pw.x cnt.inp
You should submit your job like
mpirun -np 8 pw.x < cnt.tmp
OR
mpirun
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