[Pw_forum] Res: input dist.x

Thanks, Giannozzi. A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil De: Paolo Giannozzi Para: PWSCF Forum Enviadas: Quarta-feira, 15 de Setembro de 2010 2:59:24 Assunto: Re: [Pw_forum] input dist.x On Sep 15, 2010, at 4:28 , ?lva

[Pw_forum] input dist.x

Dear QE users!Can someone give me an input of the tool dist.x ? Sincerely, A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil A. S. Santos -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_for

[Pw_forum] Precision

Hello PWscf users. I'm investigating a magnetic system where magnetic coupling (J = E1-E2) is about 0.1 Ry. E1 and E2 are the total energies of ferromagnetic and antiferromagnetic configurations, respectively. I always used to four decimal places the total energy. Is it correct to use more t

[Pw_forum] Res: vc-relax, GGA

Dear Nahali Is there any reference in which I get more information about vc-relax? Sincerely, A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil De: Masoud Nahali Para: pw_forum at pwscf.org Enviadas: Ter?a-feira, 24 de Agosto de 20

[Pw_forum] Res: vc-relax, GGA

Hello, Guda. The errors in the determination of lattice parameters (a, b, c, alpha, beta and gamma) are 1.5%, 0.9%, 1.6%, 0.7%, 0.04% and 2.1%, respectively. But the problem is that the value found for the alpha angle is slightly lower than the experimental value despite being GGA functional

[Pw_forum] vc-relax, GGA

Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA functional. My expectation was that all values of the calculated parameters were slightly higher than the respective experimental values. But, the angle alpha showed a value slightly lower. The experimental value is in degre

[Pw_forum] (no subject)

Dear all, how do I get the SOMO (Singly Occupied Molecular Orbital) in PWscf? Regards, A. S. Santos Universidade Federal Fluminense Niter?i - Rio de Janeiro - Brasil -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_

[Pw_forum] pseudopotntial for K

Hello users PWscf, someone can provide a PBE GGA pseudopotential for potassium? Sincerely, ?lvaro Alves Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_f

[Pw_forum] Res: tetrahedron method

I asked the question because in the PROJWFC documentation is written as follows: The tetrahedron method is presently not implemented. Regards, ?lvaro Santos Alves Universidade Federal Fluminense Niter?i, Rio de Janeiro, Brasil De: Clark Lee Para: PWSCF F

[Pw_forum] tetrahedron method

If a calculation is done using the tetrahedron method, how to get the LDOS and PDOS ? Regards, ?lvaro Santos Alves Universidade Federal Fluminense Niter?i, Rio de Janeiro, Brasil Veja quais s?o os assu

[Pw_forum] magnetic coupling

Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear compound of copper. Compared with the experimental results, we find that the magnitude of the magnetic moments are not good. What can I try to change parameters to get a better result? Regards, A. S. Alves - Men

[Pw_forum] magnetic coupling

Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear compound of copper. Compared with the experimental results, we find that the magnitude of the magnetic moments are not good. What can I try to change parameters to get a better result? Regards, A. S. Alves

[Pw_forum] magnetic coupling

? Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear compound of copper. Compared with the experimental results, we find that the magnitude of the magnetic moments are not good. What can I try to change parameters to get a better result? Regards, A. S. Santos

[Pw_forum] magnetic coupling

Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear compound of copper. Compared with the experimental results, we find that the magnitude of the magnetic moments are not good. What can I try to change parameters to get a better result? Regards, A. S. Santos _

[Pw_forum] scf

Hello. I am doing a scf calculation system and uses degauss = 0.003 and needed change it? for 0001. With this new value, the calculation does not converge. What may be happening?? Regards, Alvaro A. S. Santos --- Em qui, 13/8/09, ?lvaro Alves escreveu: De: ?lvaro Alves Assunto: [Pw_forum]

[Pw_forum] scf

Hello I am doing a scf calculation system and uses degauss = 0.003 and needed change it paar 0001. With this new value, the calculation does not converge. What may be happening? Regards, Alvaro Veja

[Pw_forum] fully relativistic pseudopotential for Co

Hi all. I build a fully relativistic pseudopotencial for cobalt. When testing it I found the following results for lattice parameters: a = 2.44 A, c = 4.03 A and c / a = 1.65. The experimental values are 2.51 A, 4.07 A and 1.62.? I want to improve these results. Do you have any suggestions? My inp

[Pw_forum] Pseudopotential generation

Hello everyone. I need pseudopotencial of cobalt with spin-orbit. I'm trying to create it using the ld1.x of PWscf. For the all-electron calculation l used the electron configuration [Ar] 3d10 4s2. What?s the configuration should I use to generate the pseudopotencial, since the calculation that n

[Pw_forum] HUMO and LUMO

Hello users. How to calculate the HUMO and LUMO in molecular systems in PWscf? Regards, A. S. Santos Veja quais s?o os assuntos do momento no Yahoo! +Buscados http://br.maisbuscados.yahoo.com -- next part -- An HTML attachment was scrubbed... URL: http://www.de

[Pw_forum] HUMO and LUMO

Hello users. How to calculate the HUMO and LUMO in molecular systems in PWscf? A. S. Santos Veja quais s?o os assuntos do momento no Yahoo! +Buscados http://br.maisbuscados.yahoo.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/p

[Pw_forum] Xcrsyden

Hello All. I got to the spin polarization using pp.x, creating a file with extension xsf. However when trying to open in Xcrysden, the system is deformed. How to solve this? ??? Sincerely, Alvaro Universidade Federal Fluminense - Niteroi - Rio de Janeiro - Brasil

[Pw_forum] Pseudopotential for Co

Dear pwscf users, I need fully relativistic pseudopotentials for Co. I tried to build one, but it has not been good. If anyone can help me, I would be grateful. ? Sincerely, A. S. Santos Novos endere?os, o Yahoo! que voc? conhece. Crie um email novo com a sua cara

[Pw_forum] Pseudopotential GGA Co with spin orbit

Hello everyone. I need a pseudopotencial GGA with spin orbit for the Co. If someone can help me, thank you very much. ?? Sincerely, Alvaro A. S. Santos Universidade Federal Fluminense - RJ - Brazil Novos endere?os, o Yahoo! que voc? conhece. Crie um email

[Pw_forum] Starting magnetization

Hi Axel, thank you for information. Can I change this value and recompile the program? Sincerely, Alvaro --- Axel Kohlmeyer escreveu: > On Thu, 15 May 2008, ?lvaro Alves wrote: > > AA> Hello everyone. Is there a limit to the > definition of > > hello alvaro, > > AA> different at

[Pw_forum] Starting magnetization

Hello everyone. Is there a limit to the definition of different atomic species for the same type atomic. For example, N1 N2, N2, N4. I need this procedure for several atomic type (N, O, C). Sincerely, Alvaro Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o par

[Pw_forum] En: i/o erro in davcio

Ok. Thank you, Axel. ?lvaro --- Axel Kohlmeyer escreveu: > > From: ?lvaro Alves > > To: pw_forum-bounces at pwscf.org > > Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART) > > Subject: i/o erro in davcio > > What does this mean? > > it means that you didn't read the troubleshooting > page

[Pw_forum] En: i/o erro in davcio

Observa??o: mensagem anexa encaminhada. Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento! http://br.mail.yahoo.com/ -- next part -- An embedded message was scrubbed... From: =?iso-8859-1?q?=C1lvaro=20Alves?= Subject: i/o erro in davci

[Pw_forum] Mass of the atomic for relax

Hi. The input file is in annex. The version is 3.2. Sincerely, ?lvaro --- Paolo Giannozzi escreveu: > > On Mar 17, 2008, at 19:28 , ?lvaro Alves wrote: > > > Hi. I'm trying to do a calculation with spin-orbit > > coupling. However, in my input file always appears > > > > from

[Pw_forum] Mass of the atomic for relax

Hi. The input file is this &control calculation = 'scf' restart_mode= 'from_scratch' prefix='cor' tstress = .true. tprnfor = .true. outdir = '/home/sgi/proj/proj394/asa/trabalhos/moleculas/Co/cor.scf.SpinOrbita' pseudo_dir = '/home/sgi/proj/proj394/asa/trabalhos/pseu

[Pw_forum] Mass of the atomic for relax

Hi. I'm trying to do a calculation with spin-orbit coupling. However, in my input file always appears from setup : error # 1 gamma_only and noncolin not allowed. My grid is K_POINTS{automatic} 2 1 1 0 0 0 What can be happening? ?lvaro Abra sua conta no Yaho

[Pw_forum] chdens.x

Hi. Why chdens.x was not created after the espresso-3.1.1 was Compiled ? Alvaro __ Fale com seus amigos de gra?a com o novo Yahoo! Messenger http://br.messenger.yahoo.com/

[Pw_forum] pseudopotential

Hi. How to generate a pseudopotencial LDA for the fluorine.. ?lvaro - Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento! -- next part -- An HTML a