[Pw_forum] analysis of TDDFPT results

such as I would do when using standard TDDFT codes. I'd like to know if this is indeed possible and, if so, I'd appreciate some information on how to do it. All my best, Dr. Sergi Vela, Laboratoire de Chimie Quantique, Universitè de Strasbourg, France

Re: [Pw_forum] analysis of TDDFPT results

> > On Fri, May 20, 2016 at 11:00 AM, Timrov Iurii <iurii.tim...@epfl.ch> > wrote: > >> Dear Dr. Sergi Vela, >> >> >> With the current implementation of the Lanczos algorithm in the >> turboTDDFT program it is not possible to perform analysis

[Pw_forum] modeling open-shell molecules on metal surfaces

evolution of the SCF energy, you'll see that is awful). Anyone has experience on modeling such king of systems? Any help is appreciated, thanks in advance Dr. Sergi Vela, University of Strasbourg, France. Test.input Description: Binary data Summary.out Description: Binary data

Re: [Pw_forum] modeling open-shell molecules on metal surfaces

ay try not to bias the > tot_magnetization variable. > > Finally, ecutwfc=25.0 seems a bit too low. It could be a source of > instability. I would use something around 35/280 Ry for ecutwfc and ecutrho. > > HTH > Giuseppe > > > On Tuesday, February 03, 2015 10:57:23 AM Se

Re: [Pw_forum] modeling open-shell molecules on metal surfaces

ial to set up >> the occupation for the whole system, however rather than for separate >> parts. >> >> Is there a way to make this setting? >> 2015 年 2 月 3 日 下午 9:38于 "xiaochuan Ge" <ustc.scg...@gmail.com>写道： >> >> Dear Sergi Vela, >>&

Re: [Pw_forum] modeling open-shell molecules on metal surfaces

I managed to converge the calculation. There was an error on the structure caused by the software that I used. Without your help I couldn't have seen it. Your advices regarding convergence will also be very helpful. Thanks, Sergi 2015-02-03 15:40 GMT+01:00 Sergi Vela <sergi.v...@gmail.

[Pw_forum] Crash in routine set_sym_bl

n it using version 4.2.1 I don't get any error. Any help is appreciated. Thanks! Sergi Vela, University of Strasbourg SURF.input Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Crash in routine set_sym_bl

gamma 120. Thanks! For your help and specially for creating this code, I've been working with it quite some time and I'm very satisfied overall. Sergi 2015-02-13 14:38 GMT+01:00 Paolo Giannozzi <paolo.gianno...@uniud.it>: > On Fri, 2015-02-13 at 11:23 +0100, Sergi Vela wrote

Re: [Pw_forum] problem with DFT+U

Dear Colleagues, Just to report that I'm having exactly the same problem with DFT+U. The same message is appearing randomly only when I use the Hubbard term. I could test versions 5.2 and 6.0 and it occurs in both. All my best, Sergi 2015-07-16 18:43 GMT+02:00 Paolo Giannozzi

Re: [Pw_forum] problem with DFT+U

e information on where this message come from is supplied, > there is close to nothing that can be done > > Paolo > > On Wed, Nov 23, 2016 at 10:05 AM, Sergi Vela <sergi.v...@gmail.com> wrote: > >> Dear Colleagues, >> >> Just to report that I'm having exactly the sa

Re: [Pw_forum] problem with DFT+U

ually help. Bests, Sergi 2016-11-23 16:13 GMT+01:00 Sergi Vela <sergi.v...@gmail.com>: > Dear Paolo, > > Unfortunately, there's not much to report so far. Many "relax" jobs for a > system of ca. 500 atoms (including Fe) fail giving the same m

Re: [Pw_forum] problem with DFT+U

ther users may experience it as well. 2016-12-01 18:43 GMT+01:00 Paolo Giannozzi <p.gianno...@gmail.com>: > "underflows"? They should never be a problem, unless you instruct the > compiler (by activating some obscure flag) to catch them. > > Paolo > > On Thu,

[Pw_forum] Forces acting on atoms

this information somehow in the newer versions? Bests, Dr. Sergi Vela Laboratoire de Chimie Quantique, University of Strasbourg, France __ !total energy =-143.62326230 Ry Harris-Foulkes estimate =-143.62326230 Ry estimated scf accuracy