[Pw_forum] pwscf with spin magnetic moment and orbital magnetic moment

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[Pw_forum] Lowdin Charges

mmune - 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/212a449e/attachment.html

[Pw_forum] QE-GPU "configure" question

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

[Pw_forum] atomic making a pp for chromium

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

[Pw_forum] example lsda.in doesn't work

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: > >

[Pw_forum] Lowdin Charges

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

[Pw_forum] neb.x with v5.0.2

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[Pw_forum] atomic making a pp for chromium

> 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

[Pw_forum] atomic making a pp for chromium

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

[Pw_forum] Other Cr pseudopotential options

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,

[Pw_forum] atomic making a pp for chromium

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.

[Pw_forum] atomic making a pp for chromium

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

[Pw_forum] atomic making a pp for chromium

onservation 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/7585d906/attachment.html

[Pw_forum] atomic making a pp for chromium

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] example lsda.in doesn't work

Hi Paolo, Sorry I made a mistake when I copied the PP file. Best, Dongsheng -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/a43b453b/attachment.html

[Pw_forum] example lsda.in doesn't work

Hi Paolo, Sorry I made a mistake when I copied the PP file. Best, Dongsheng -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/b8cd7894/attachment.html

[Pw_forum] example lsda.in doesn't work

? Best, Dongsheng -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/05371b71/attachment.html

[Pw_forum] Real displacements from the complex eigenvectors

/079408.html = = = = = = = = = = Alexandr Fonari, graduate student, Georgia Institute of Technology. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130605/6b105dcb/attachment.html

[Pw_forum] Other Cr pseudopotential options

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

[Pw_forum] parallel compilation

> 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

[Pw_forum] example lsda.in doesn't work

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