[Pw_forum] input of B10 STRUCTURE

mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b513a703/attachment.htm

[Pw_forum] Problem with symmetry in Body center tetragonal structure

I am doing phonon calculation for BCT structure with 12 atoms in primitive cell. But in scf calculation the stress tensor is not satisfying the symmetry condition. I mean two diagonal component of stress matrix should be same. And in phonon calculation I got 36 independent branch while according to

[Pw_forum] (no subject)

Dear Gabriele Sclauzero Thank you very much for the kind reply. I will try to find it from the experiments and try it in my simulations -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829

[Pw_forum] Serial algorithm

On Aug 20, 2011, at 8:56 , Ramesh Kumar wrote: > Please somebody let me know about > > "Subspace diagonalization in iterative solution of the eigenvalue > problem: > a serial algorithm will be used" do you know how iterative diagonalization (or iterative orthonormalization in Car-Parrinello) w

[Pw_forum] Can not find minimum free energy by QHA

On Aug 22, 2011, at 4:36 , GAO Zhe wrote: > However, the free energy kept decreasing as a monotone decreasing > function of lattice parameter you mean: the "vibrational free energy" alone, or "the sum of the energy and of the vibrational free energy"? the vibrational free energy should be a smal

[Pw_forum] Does SOC conflict with HSE06?

On Aug 24, 2011, at 2:30 , lilonghua wrote: > SOC is ok! HSE06 is also OK! But when combining SOC and HSE06, > the calculation stop at EXX calculation! how does it stop? with an error message? with a segmentation fault? with no message at all? P. --- Paolo Giannozzi, Dept of Chemistry&Physics&E

[Pw_forum] Fermi energy in DOS calculation

On Aug 26, 2011, at 6:08 , Tram Bui wrote: > In DOS calculation, one will obtain a Fermi energy value. And my > guess is > that it is taken with respect to the bottom of the valence band. the Fermi energy is taken on the same energy scale as for Kohn-Sham eigenvalues P. --- Paolo Giannozzi, D

[Pw_forum] Problem with symmetry in Body center tetragonal structure

On Aug 29, 2011, at 19:04 , mayank gupta wrote: > I am doing phonon calculation for BCT structure with 12 atoms in > primitive cell. But in scf calculation the stress tensor is not > satisfying the symmetry condition. has your structure the expected symmetry? if so, your stress tensor will also

[Pw_forum] problem in lderiv curves for Sr pseuopotentials

, IIT, Delhi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/c7f8d0e9/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: sr-ps.in Type: applic

[Pw_forum] The number of bands increases with c-axial

nt see it as an authority ;) PS: Let me know if I am wrong. Sincerely, Sreekar Guddeti Undergraduate (5th year) IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b1c2d7e0/attachment.htm

[Pw_forum] Job openings at ICHEC

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[Pw_forum] (no subject)

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[Pw_forum] The number of bands increases with c-axial

(fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/78aa1d81/attachment.htm

[Pw_forum] Problem with Ni/Ni3Al system

Dear Eugenio, Dear all: > Dear brazilian coleague, I didn't find anythig wrong with your > input. So, I succeded and it is still> running (is now in the > first iteration..). Anything wasnt changed... Best regards! Abra?o! > Egn Motivated by your message, I re-run the calculation, but n

[Pw_forum] problem in lderiv curves for Sr pseuopotentials

On Mon, 29 Aug 2011 17:19:14 +0200, karan deep wrote: > i don't know why logarithmic derivatives are showing extra what u can > call them spikes in original wave functions. i am attaching my input as > well as ldplot files here the original (all-electron) wave functions have nodes, hence th

[Pw_forum] The number of bands increases with c-axial

0.02083333 0. 48 0.5000 0. 0. 49 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/0712bce3/attachment.htm

[Pw_forum] Problem with Ni/Ni3Al system

de Federal do Rio de Janeiro Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 tel: (21) 2562-7132 Cidade Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-90 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/a1241a65/attachment.htm

[Pw_forum] Phonon: "data-file.#iq.#irr.xml" files

On Mon, 29 Aug 2011 15:07:21 +0200, Antonio wrote: > In phonon calculations are generated some "data-file.#iq.#irr.xml" > files (*.phsave directory). In this files there are two columns. what > information are contained there? Dear Antonio, those are internal files, which are not supposed to be r

[Pw_forum] Problem with Ni/Ni3Al system

Dear all, I'm trying to study the Ni/Ni3Al system. For starting, I built a Nx = Ny = Nz = 2 supercell (the Ni and Ni3Al lattice parameters are very close), resulting a 32 atoms system. The input file is: &control calculation = 'vc-relax' restart_mode= 'from_scratch' prefix='N

[Pw_forum] sample_bias of STM simulation

gt; PS: Its a suggestion that you start your mail with a polite address to the > > community... just a suggestion... chill > > > > Sincerely, > > Sreekar Guddeti > > Undergraduate (5th year) > > Engineering Physics > > IIT Bombay > > India > > -- next part -- > > An HTML attachment was scrubbed... > > URL: > > http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment-0001.htm<>> > > > > > > -- > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > End of Pw_forum Digest, Vol 50, Issue 62 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/0d8124cf/attachment-0001.htm

[Pw_forum] convergence w.r.t ecutwfc

> http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, - Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/5e4ecca6/attachment.htm

[Pw_forum] Raman Spectra of Molecular Crystals

mocritos.it/mailman/listinfo/pw_forum > -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/846a13a3/attachment.htm

[Pw_forum] sample_bias of STM simulation

art your mail with a polite address to the > community... just a suggestion... chill > > Sincerely, > Sreekar Guddeti > Undergraduate (5th year) > Engineering Physics > IIT Bombay > India > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment-0001.htm > > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 50, Issue 62 > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b1af5de8/attachment-0001.htm

[Pw_forum] Phonon: "data-file.#iq.#irr.xml" files

Dear Lorenzo. Thank you for your contribution. 2011/8/29 Lorenzo Paulatto : > On Mon, 29 Aug 2011 15:07:21 +0200, Antonio wrote: >> In phonon calculations are generated some "data-file.#iq.#irr.xml" >> files (*.phsave directory). In this files there are two columns. what >> information are conta

[Pw_forum] Phonon: "data-file.#iq.#irr.xml" files

Dear QE' users. In phonon calculations are generated some "data-file.#iq.#irr.xml" files (*.phsave directory). In this files there are two columns. what information are contained there? Best regards. -- Doutorando Ant?nio M. Da Silva Jr. NEQC: Nucleo de Estudos em Quimica Computacional Departam

[Pw_forum] convergence w.r.t ecutwfc

>> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Regards, > MOHNISH, > - > Mohnish Pandey > BTech-Mtech, IIT Kanpur > Senior Project Associate, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > - > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/c4d4e12f/attachment.htm

[Pw_forum] sample_bias of STM simulation

just a suggestion... chill > > > > Sincerely, > > Sreekar Guddeti > > Undergraduate (5th year) > > Engineering Physics > > IIT Bombay > > India > > -- next part -- > > An HTML attachment was scrubbed... > > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment-0001.htm > **> > > > > -- > > > > ___ > > Pw_forum mailing list > > > <http://www.democritos.it/pipermail/pw_forum/attachments/20110827/2b4f2a90/attachment-0001.htm> > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > End of Pw_forum Digest, Vol 50, Issue 62 > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/25f1dcf5/attachment-0001.htm

[Pw_forum] Raman Spectra of Molecular Crystals

Dear QE Users, My name is Casper and I am a newbie in Quantum Espresso with some experience in modeling with other periodic codes (mainly CASTEP and DMOL3). Please forgive me bothering you with my question. I don't want to spam QE maillist, but I would like to kindly ask someone for some help i