[Pw_forum] QE MD trajectory

calculate the mean square displacements. Prateek -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/8ca04f12/attachment.html

[Pw_forum] k points

cantele >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Caroline G. > Universite de Sherbrooke > Canada > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/a09bad54/attachment.html

[Pw_forum] k points

lo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cantele at spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > ___ > Pw_foru

[Pw_forum] GIPAW memory problem?

Thank you very much Davide for your reply and suggestions. I'm using gfortran and mpif90 compilers. I have tried to run gipaw.x with '-ndiag 1' but is not changing anything. I have compiled SVN version of QE and then using 'svn checkout svn://cvs.qe-forge.org/scmrepos/svn/qe-gipaw/trunk

[Pw_forum] imaginary dielectric tensor

On Tue, 2014-05-13 at 16:37 +0800, H.Y Geoffrey Tse wrote: > > The calculated bandgap for GGA-PBE is around 0.5-1.0eV so I would > expect the threshold of the graph should be around that value. your calculated bandgap is reprinted on output. It is much smaller than that. P. -- Paolo

[Pw_forum] UPF version 1 pseudopotentials

Yes, you have to specify an option. Which one, it is written in the documentation P. On Tue, 2014-05-13 at 14:03 +, Vaida Arcisauskaite wrote: > Dear Paolo > > Some time ago you advised me to use ld1.x code from QE 5.0.0 to generate UPF > v.1 PPs. > > We installed QE 5.0.0, downloaded

[Pw_forum] imaginary dielectric tensor

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[Pw_forum] UPF version 1 pseudopotentials

You must also specify the option upf_v1_format in the inputp namelist bests On 05/13/2014 04:03 PM, Vaida Arcisauskaite wrote: > Dear Paolo > > Some time ago you advised me to use ld1.x code from QE 5.0.0 to generate UPF > v.1 PPs. > > We installed QE 5.0.0, downloaded pslibrary.1.0.0 from > >

[Pw_forum] UPF version 1 pseudopotentials

Dear Lorenzo and Paolo Thanks a lot for your tips. I have managed to generate UPF v.1 Best, Vaida From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Paolo Giannozzi [paolo.gianno...@uniud.it] Sent: Tuesday, May 13, 2014

[Pw_forum] q-point mesh in PHonon

de C?rdoba - Argentina* *Phone: +54 351 ** 5353853* *Mobile: +54 9 351 15 5472791* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/df2e12e2/attachment.html

[Pw_forum] UPF version 1 pseudopotentials

Dear Paolo Some time ago you advised me to use ld1.x code from QE 5.0.0 to generate UPF v.1 PPs. We installed QE 5.0.0, downloaded pslibrary.1.0.0 from http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse_package_id=41 and then tried to generate UPF PPs. However, the

[Pw_forum] GIPAW memory problem?

Dear Aleksander, the gipaw behavior you reported is clearly odd. The initialization phase should last few seconds and do not consume much memory. I've just tested your input files and they work on my machine. In your case, GIPAW appears to be stuck while reading the charge density or in

[Pw_forum] Two questions on a La2O3 slab: (1) inconsistent energy results; (2) "maximum number of steps has been reached"

Quick answer: if you do not have a huge dipole moment in the z direction and you put enough vacuum between periodically repeated images of the slab along z, you can perform a periodic calculation without using any electrostatic correction to the potential. This is what most people usually do.

[Pw_forum] Plot of charge density for specific band and kpoint

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[Pw_forum] Ferrimagnetic system

Dear User How to write the "starting_magnetization" or how to build a in ferrimagnetic system with two atoms Dy and Fe, Best Regards -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/a62cd69f/attachment.html

[Pw_forum] Problem with phonon interpolated frequencies

est regard Mayank Ph.D. Student Solid State Physics Division BARC MUMBAI, INDIA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/9a973f02/attachment.html

[Pw_forum] magnetic moment with LDA+U

and N? however, we often calculate the magnetic property of material. and how to find the spin moment and orbital moment in calculation? thank you very much! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513