[Pw_forum] ion problem

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[Pw_forum] QE with ESSL on BlueGene

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

[Pw_forum] Why the calculated equilibrium lattice parameters

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[Pw_forum] ion problem

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

[Pw_forum] constraints in the ionic dynamics

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

[Pw_forum] Why the calculated equilibrium lattice parameters

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

[Pw_forum] Convergence test

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

[Pw_forum] QE with ESSL on BlueGene

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

[Pw_forum] ion problem

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

[Pw_forum] ion problem

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

[Pw_forum] ion problem

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

[Pw_forum] ion problem

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

[Pw_forum] QE with ESSL on BlueGene

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

[Pw_forum] Why the calculated equilibrium lattice parameters

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

[Pw_forum] QE with ESSL on BlueGene

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

[Pw_forum] ph.x - from broyden : error ...

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

[Pw_forum] Sign of magnetization

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

[Pw_forum] Error in vc-relax 　(not implemented rinner or nqf)

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

[Pw_forum] ph.x - from broyden : error ...

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

[Pw_forum] ph.x - from broyden : error ...

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

[Pw_forum] pseudopotential

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[Pw_forum] pseudopotential

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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.

[Pw_forum] Sign of magnetization

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

[Pw_forum] ion problem

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:

[Pw_forum] ion problem

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

[Pw_forum] Sign of magnetization

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