--- Log opened tir nov 29 16:26:23 2011
16:28 -!- naromero [~Adium@alcfwl144.alcf.anl.gov] has joined #gpaw
16:28 -!- rowue_ [~rowue@bone.digitalis.org] has joined #gpaw
16:28 < rowue_> re
16:29 -!- shk2 [~simon@vr3pc07.rhi.hi.is] has joined #gpaw
16:31 < jjmo1> I think it's time to start
16:31 < askhl_> Who are people?  I'm Ask Hjorth Larsen
16:31 < rowue_> I second this - how we should start? - Btw: Hello everybody
16:32 -!- You're now known as askhl
16:32  * rowue_ is Rolf Würdemann
16:32 < naromero> Nichols A. Romero
16:32 < lauri_lehtovaara> Lauri Lehtovaara
16:32 < peter_klue> Peter J. Kluepfel
16:32 < arioj> Ari Ojanperä
16:32 < alexander_held> Alexander Held
16:32 < jjmo1> jjmo1: Jens Jørgen Mortensen
16:32 < Falco1> Falco Hueser
16:32 < lauri_lehtovaara> How about again with the institution?
16:33 < lauri_lehtovaara> Lauri Lehtovaara, University of Lyon 1
16:33 < askhl> Ask Hjorth Larsen, CAMD
16:33 < peter_klue> Peter J. Kluepfel (University of Iceland)
16:33 < rowue_> Rolf Würdemann, FMF
16:33 < arioj> Ari Ojanperä, Aalto University
16:33 < Falco1> Falco Hueser, CAMD
16:33 < jjmo1> jjmo1: Jens Jørgen Mortensen, CAMd
16:33 < shk2> Simon Klüpfel (University of Iceland)
16:33 < alexander_held> Alexander Held, FMF Uni Freiburg, Germany, Phd student of Michael Walter and Michael Moseler
16:34 < jjmo1> Maybe the three TDDFT guys could start telling us what they are working on right now
16:35 < jjmo1> Then we could all ask questions and then move on to next project?
16:35 < lauri_lehtovaara> ok
16:35 -!- petarj [~Adium@sclwifi.ipb.ac.rs] has left #gpaw []
16:35 < lauri_lehtovaara> but I'm not doing anything actively so...
16:35 < lauri_lehtovaara> ari?
16:36 < jjmo1> I know that you are working on merging the Ehrenfest branch to trunk - right?
16:36 < jjmo1> chlg: Are you here?
16:37 < arioj> Yes, exactly.
16:37 < lauri_lehtovaara> Ehrenfest molecular dynamics is TDDFT combined with classical dynamics for nuclei
16:37 < arioj> The work is almost finished - I would say we can merge the branch back to trunk within a week or so.
16:38 < jjmo1> Sounds good. Is this something ready for production for everybody?
16:38 < lauri_lehtovaara> Do you have some documentation how to use?
16:39 < arioj> Not yet, we definitely have to add some docs before it's ready for production use. Currently the code is difficult to use for anybode other than me and Christian.
16:40 < jjmo1> A tutorial or something would be nice.  Shall we move on?
16:40 < lauri_lehtovaara> yea
16:40 < jjmo1> peter_klue: How are you doing?
16:40 < lauri_lehtovaara> let's try to keep these rolling quite fast
16:40 < peter_klue> great
16:40 < lauri_lehtovaara> what
16:40 < lauri_lehtovaara> 's the project?
16:41 < jjmo1> ODD
16:41 < peter_klue> self-consistent SIC
16:41 < lauri_lehtovaara> ODD?
16:41 < peter_klue> and other orbital-density dependent functionals
16:41 < peter_klue> ODD
16:42 < peter_klue> I'm currently working on OEP to SIC
16:42 < peter_klue> and consistent PAW potentials
16:42 < lauri_lehtovaara> will we also have TD-OEP/KLI?
16:42 < peter_klue> eventually, but not within the next year.
16:42 < lauri_lehtovaara> ok
16:42 < lauri_lehtovaara> i might have to work on this stuff during next year
16:42 < peter_klue> but I'd like to do that at some point
16:43 < lauri_lehtovaara> we have to talk when the time comes
16:43 < peter_klue> sure. But we are currently disconnected from the GPAW main code
16:43 < lauri_lehtovaara> ok, then we have to definitely talk :)
16:44 < jjmo1> Is there a chance that the two codes could be merged?
16:44 < peter_klue> yes, we build our code on the last GPAW release.
16:45 < peter_klue> so once we are done, we can merge again.
16:45 < jjmo1> Great. Should I say what I am working on or am I moving too fast?
16:45 < peter_klue> no fast is good.
16:45 < lauri_lehtovaara> agreed
16:45 < lauri_lehtovaara> at least for the first time
16:46 < naromero> yes, go ahead and tell us about the your work jjmo1
16:46 < jjmo1> I'm trying to add a planewave basis to GPAW
16:46 < jjmo1> The goal is to have something that is efficient for small systems
16:46 < lauri_lehtovaara> what is small? 10 or 100 atoms?
16:47 < jjmo1> And it will also be simpler to implement calculation of the stress tensor, which I would like to have soon
16:47 < jjmo1> 10-50 atoms - I think.
16:47 < naromero> have we given up on the stress tensor for the real-space code? Is it too hard to derive.
16:47 < naromero> PWs codes are super fast for small systems.
16:48 < jjmo1> I'm also working together with Marcin to make new PAW-setups
16:48 < jjmo1> For testing the new setups I do lots of calculations with only one atom!
16:49 < askhl> So do those calculations run faster presently with the planewave implementation?
16:49 < jjmo1> Some of the derivatives for stress are nasty in real-space, but very simple in reciprocal space
16:50 < rowue_> jjmo1: should we check out for the scalar-relativistic corrections
16:50 < jjmo1> So, my plan is to implement stress first with plane waves
16:50 < naromero> I can believe that. I have yet to see any real-space code with a stress tensor. Even with just norm-conserving pseudopotentials.
16:50 < jjmo1> Yes, they run faster already, but there are some more optimizations to do
16:51 < jjmo1> rowue_: Maybe you could say what you are working on?
16:52 < rowue_> had worked on the projector and grid issues as mentioned on the ML,
16:52  * chlg is reading scollback
16:52 < rowue_> now hunting for the error in sc-rel. setup, where you mentioned the sc-rel. corrections
16:53 < jjmo1> I'm hoping those corrections are not important!
16:53 < rowue_> if it's o.k. by you I would try to implement this in the old generator code and give you feedback
16:53 < rowue_> jjmo1: /me too
16:53 < jjmo1> That would be great!
16:53 < rowue_> jjmo1: then we go like this!
16:54 < jjmo1> chlg: Did you have anything to add about TDDFT?
16:54 < chlg> jjmo1: Not really. Ari covered everything I think
16:54 < chlg> we hope to have a merge by the end of the week
16:54 < jjmo1> And documentation next week :)
16:55 < jjmo1> askhl: What are you doing these days?
16:55 < chlg> Yeah that would probably be a good idea
16:55 < jjmo1> Apart from working on you Ph.d. defense
16:55 < askhl> I am optimizing the LCAO force expression for large systems.
16:56 < askhl> A number of force terms have never really been written for very large matrices, so a large amount of memory will be saved, and the calculations should also run a lot faster
16:56 < askhl> This hopefully will be done in a few days unless something nasty pops up
16:56 < askhl> After this there's a nonzero probability that I can work on the stresses
16:56 < jjmo1> Stress for LCAO?
16:57 < askhl> Also, I'm doing to make a debian package for ASE (and later GPAW) for the debian open science project in the near future
16:57 < askhl> stresses in the PW code.  (Which we talked a bit about the other day)
16:57 < lauri_lehtovaara> I think that a very good idea
16:58 < jjmo1> alexander_held: Can you tell us about your work?
16:58 < askhl> (I'm done mentioning things I work on)
16:58 < alexander_held> I'm implementing a continuum solvent model
16:58 < alexander_held> this involves creating a new poisson solver
16:58 < jjmo1> What would you like to use that for?
16:59 < alexander_held> we are investigating ionic liquids e.g.
16:59 < alexander_held> and the bulk liquid could be modeled this way
16:59 < alexander_held> by introducing a dielectric constant
17:00 < jjmo1> What kind of liquid? Water?
17:00 < alexander_held> water would also work, but we think of ionic liquids as molten salts
17:01 < alexander_held> one could also calculate solvent free energies in water e.g.
17:01 < jjmo1> Interesting.
17:01 < alexander_held> here is the reference: http://jcp.aip.org/resource/1/jcpsa6/v131/i17/p174108_s1
17:02 < alexander_held> it has been implemented in quantum espresso, I think
17:02 < jjmo1> Elvar, who is not here, is working on QMMM, where the MM is a simple TIP3P model of water.
17:02 < alexander_held> good to know
17:03 < jjmo1> Don't know if this would be of interest for anyone
17:03 < jjmo1> naromero: I see you are working on a paper?
17:03 < naromero> yes, I finally gotten back to working on the GPAW HPC paper.
17:04 < naromero> It mostly describes our efforts in getting GPAW to scale on Blue Gene/P.
17:04 < naromero> I will attempt to finish it in the next couple of months if I don't get interrupted by the GPAW users at ANL.
17:04 < naromero> :)
17:04 < jjmo1> Falco1: Can you say a few words about GW?
17:05 < Falco1> it's working and I will upload a new version in the next days
17:05 < lauri_lehtovaara> real-space or LCAO?
17:05 < Falco1> I'll also write a documentation very soon
17:05 < Falco1> real-space
17:05 < lauri_lehtovaara> how large systems can you do?
17:06 < lauri_lehtovaara> is G0W0 or something fancier?
17:06 < Falco1> G0W0
17:06 < Falco1> it's still rather slow, so I'll have some optimization to do
17:07 < Falco1> right now, I'm only calculating for a few atoms per unit cell
17:07 < Falco1> once the planewave basis is available I'd like to use that
17:08 < Falco1> that will make it a lot faster
17:09 < jjmo1> Yes, that's another reason I'm working on that right now.
17:09 < jjmo1> kuismam_: fabiolima: janneb: marcin_dulak: shk2: Do you have anything to add?
17:10 < shk2> should one report small problems that show up sometimes at all, or is the focus more on implementing the new stuff?
17:10 < shk2> Could not get NO converged in LDA, when I tried once
17:11 < shk2> so I stopped using GPAW for now, was a bad first impression
17:11 < lauri_lehtovaara> It fits better to mailing list i guess
17:11 < naromero> I agree
17:11 < lauri_lehtovaara> I'm sure it can be solved
17:11 < shk2> good. then nothing to add
17:11 < jjmo1> Yes, I think there are people on gpaw-users that can help with NO
17:12 < lauri_lehtovaara> just one thing... I'm moving to Jyväskylä
17:12 < jjmo1> But it's also OK to ask here
17:12 < lauri_lehtovaara> and probably start doing some gpaw development again
17:12 < jjmo1> When are you moving?
17:12 < lauri_lehtovaara> 10.4.
17:13 < lauri_lehtovaara> I'll start working on metal clusters with organic ligands
17:13 < lauri_lehtovaara> TDDFT, electron dynamics
17:13 < jjmo1> OK
17:13 < jjmo1> Anything else we should talk about today?
17:13 < naromero> I have one thing to add about the HDF5.
17:13 < jjmo1> Go ahead
17:14 < naromero> The interface is quite robust and very portable. It is well-tested with the real-space code, but not very much with LCAO and TDDFT. I encourage people to test it and report bugs to the list.
17:15 < naromero> that's all
17:15 < askhl> Should we make a release of GPAW soon?  Or is there too much going on
17:15 < naromero> It would be nice to get the set-ups finished before a new release.
17:15 < jjmo1> This could take time ...
17:16 < askhl> I would like a release reasonably soon (~new year) if possible
17:16 < jjmo1> Maybe a release right before new setups
17:16 < naromero> sure
17:16 < jjmo1> We can do that
17:17 < naromero> make that a 0.8.2 and then do 0.9 for the new set-ups
17:17 < jjmo1> What do you all think about our little meeting?
17:17 < jjmo1> When should we have the next one?
17:18 < lauri_lehtovaara> 10.1.2012?
17:18 < lauri_lehtovaara> or sooner?
17:18 < jjmo1> Who writes a summary?
17:18 < lauri_lehtovaara> I think it was very useful... at least for me.
17:18 < fabiolima> Nothing to accrescent
17:18 < askhl> Maybe we should meet before the next release
17:18 < askhl> to make sure things are in order and so on
17:18 < rowue_> perhaps once/month?
17:18 < askhl> or that can be done over mail, as well of course
17:19 < naromero> my one recommendation for the next meeting is that I enjoy hearing all the technical details, maybe have the next meetings focused on particular sub-set of topics. For example, perhaps just TDDFT.
17:19 < naromero> give people time to ask lots of questions
17:19 < naromero> just a thought
17:19 < naromero> once/month seems good
17:20 < askhl> I think this is a good way to have meetings, because it's not real-time.  So people don't have to sit completely still all the time :).  I'm up for a meeting in a month or so
17:20 < arioj> Agreed.
17:20 < askhl> A video meeting would be much too chaotic
17:20 < jjmo1> How about 20.12.2011?
17:20 < lauri_lehtovaara> ok
17:20 < askhl> Sounds fine
17:21 < chlg> if anything, a voice/video conference would be much more well-suited for a handfull of people discussing details, I think
17:21 < rowue_> perhaps in the structure main-topic/subtopics - the overview is also very valuable IMHO
17:21 < naromero> I will be on vacation, but don't let that stop you from meeting.
17:21 < rowue_> 20.12. would be o.k. by me
17:21 < alexander_held> 20.12. is fine for me too
17:21 < jjmo1> Should I write a summary to the ML's
17:21 < lauri_lehtovaara> I would like to have an overview of the projects everytime.
17:21 < rowue_> jjmo: if you would do this, it would be nice ;)
17:21 < fabiolima> accrescent gostaria of chamada do na um module error: from ase.calculators.jacapo.utils import bandstructure in version gapw of repository ubuntu
17:22 < fabiolima> Sorry would add an error in the call module from ase.calculators.jacapo.utils import bandstructure in version gapw of repository ubuntu
17:22 < askhl> Log file can be found here: http://www.student.dtu.dk/~ashj/opendir/gpawmeeting.log
17:23 < jjmo1> Excellent, I'll write a summary.
17:23 -!- chriso [4c0e301a@gateway/web/freenode/ip.76.14.48.26] has joined #gpaw
17:23 < lauri_lehtovaara> ok, great... are we more or less done?
17:24 < lauri_lehtovaara> Well, I'll have to go. Thanks,  and bye.
17:24 < jjmo1> I'm gonna leave now, but I will see if someone talks to me on IRC, so just do that any time and I will try to answer any questions.
17:25 -!- lauri_lehtovaara [~lauri@eduroam154.univ-lyon1.fr] has quit [Quit: lauri_lehtovaara]
17:25 < rowue_> o.k. - will leave also - cu
17:25 < askhl> Good bye
17:25 < Falco1> see you
17:25 -!- rowue_ [~rowue@bone.digitalis.org] has quit [Quit: leaving]