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Hi all,
Does anyone know whether QE has been used successfully with the IBM
ESSL libraries on the Blue Gene L architecture (running linux)? Google
unfortunately hasn't provided me with much in relation to this.
I have spent some time trying to get QE (well really PWscf) running on
such a machine
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On Wed, 14 Nov 2007, Rudra Banerjee wrote:
RB> dear PWSCF users,
dear rudra,
RB> I am new to pwscf and stuck in a question..is there any way
RB> toput anion or cation as a unit?the total cluster is charge less but
RB> have two different types of ion...can anyone tell me what to do
le
On Tue, 13 Nov 2007, alan chen wrote:
AC> Dear PWSCF users,
dear hanghui,
AC>I am now trying to impose some constraints in the ionic dynamics.
AC> However, after I checked the code I found that if I use 'bfgs' algorithm for
AC> 'relax' calculation, the constraints are not implemented in
On Wed, 14 Nov 2007, ?? ?? wrote:
YL> Dear Baroni,
dear yan li,
this is only a partial answer to stefano's questions.
what are the input parameters where you get the bad results.
what tests did you do to confirm the validity of your and
the I pseudopotential?
you have to explain what you did a
On Tue, 13 Nov 2007, Huiqun Zhou wrote:
HZ> List users,
dear huiqun zhou,
HZ> I'm testing convergence on ecutwfc for chromite using USPP. Below are
HZ> results of different ecutrho with different ecutwfc. I may be wrong, I think
HZ> I should watch the difference of total energy between successiv
On Wed, 14 Nov 2007, Dr Brent Walker wrote:
BW> Hi all,
hi brent,
BW> Does anyone know whether QE has been used successfully with the IBM
BW> ESSL libraries on the Blue Gene L architecture (running linux)? Google
BW> unfortunately hasn't provided me with much in relation to this.
yep. i've mana
Dear all
I have a question related to this problem.
I am interested in the study of charged clusters.
If I understand well, due to to the periodicity of the plane wave codes
one has to substract the correct "background" in order to keep the
energy from going to infinity..
I would like to compare
The Makov-Payne correction (assume_isolated flag in &electrons) corrects
for the leading term in the cluster-backgound interaction .
This should reduce the size of the supercell needed, which should
however be large and cheched for conergence.
stefano
Cyrille Barreteau wrote:
> Dear all
>
> I h
Cyrille Barreteau wrote:
> Dear all
>
> I have a question related to this problem.
> I am interested in the study of charged clusters.
> If I understand well, due to to the periodicity of the plane wave codes
> one has to substract the correct "background" in order to keep the
> energy from going t
Thanks a lot for this detailed explanation...
Hopefully I will succeed to follow this tortuous way,
else I will wait for the next release :-)
cyrille
Giovanni Cantele wrote:
>Cyrille Barreteau wrote:
>
>
>>Dear all
>>
>>I have a question related to this problem.
>>I am interested in the stu
On Nov 14, 2007, at 6:44 , Axel Kohlmeyer wrote:
> you'll have to use the (experimental) feature of storing those in
> memory, but with 512MB/node there is not much memory available.
in this case you may take advantage of recent improvements in memory
usage: many statically dimensioned arrays ha
On Nov 14, 2007, at 4:03 , ? ? wrote:
> Thanks a lot for your advice. I want to simulate equation of states
> for cubic CsI.
get the pseudopotentials for Cs and I on pwscf.org and try those first.
Once you have obtained a decent equation of state, you can start to
experiment with different pse
Hi Axel,
Thanks very much for your insightful comments.
Just before seeing your email I actually managed to get PWscf going on
our BG/L. I found it was crashing deep inside a call to the "dgetri"
routine (called in invmat.f90) which is provided by essl. Without the
source for the implementation o
Dear all,
once again a question about a crashed phonon job...
It happened to me as it happened to Marcel Mohr (30/10/2007), that a
phonon calculation crashed and the recover did not work ... well, that's
the question.
In my case the original calculation ended bcause of
...
Representati
On Nov 12, 2007, at 20:59 , Ivo Souza wrote:
> I am trying to understand whether there is a sign error in the
> definition
> of the total magnetization in pwscf. In other words, when the code
> tells
> us that, e.g., the magnetic moment of bcc iron points along +z, is
> it really
> pointing
Dear PWSCF users and developers.
I'm now want to use virtual crystal approximation, and using virtual.x
for making the virtual atom from the pseudopotentials of real atom.
But frequently the errors occurs to with the message below,
For example1,
from Virtual : error #
different rinner are not
On Nov 14, 2007, at 13:25 , Katalin Gaal-Nagy wrote:
> once again a question about a crashed phonon job...
> It happened to me as it happened to Marcel Mohr (30/10/2007), that a
> phonon calculation crashed and the recover did not work ... well,
> that's
> the question.
>
> In my case the origi
Dear Paolo,
thanks for your answer!
I will see what I can do by changing something in the routine.
All the best,
Katalin
On Wed, 14 Nov 2007, Paolo Giannozzi wrote:
>
> On Nov 14, 2007, at 13:25 , Katalin Gaal-Nagy wrote:
>
>> once again a question about a crashed phonon job...
>> It happened
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87 406 (tel) -528 (fax) / stefanobaroni (skype)
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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Ralph,
I agree with your comment, except for the part where you imply that
spin-orbit effects are of little relevance. They are very relevant to
many people. I can name at least three or four :)
In fact, it was by investigating a spin-orbit-induced effect (the
so-called anomalous Hall ef
Dear Cyrille,
if you are interested in this problem, you might want to
have a look at http://arxiv.org/abs/0709.4647 , and in
particular at Fig 5.
The published Makov-Payne correction is actually incorrect
in the charge*quadrupole term.
nicola
Cyrille Barreteau wrote:
Rudra Banerjee wrote:
> dear PWSCF users,
> I am new to pwscf and stuck in a question...is there any way to put
> anion or cationas a unit?the total cluster is charge less but have
> two different types of ion...can anyone tell me what to do in this
> situation?
> Regards
Dear Ru
Paolo,
Thanks for looking into this.
>
> Since the exchange-correlation energy depends on the modulus of the
> magnetization, the theory is invariant with respect to its sign. Of
> course
> this is no longer true when one introduces an external magnetic field
> and one has to take care to u
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