Re: [Pw_forum] Relaxation of coordinates in TDDFT
Dear Andreas, It is not possible to relax atomic coordinates in excited state with the TDDFPT package. Best regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland From: pw_forum-boun...@pwscf.org on behalf of Andreas Röckert Sent: Wednesday, December 21, 2016 8:24 PM To: pw_forum@pwscf.org Subject: [Pw_forum] Relaxation of coordinates in TDDFT Hi All, I have used TDDFT in Quantum espresso to estimate the charge density response, however i need to relax my atomic coordinates in excited state (i.e in the presence of time dependent fields). I was wondering if TDDFPT or any other package of Quantum espresso is able to do that? Do you have any suggestions for me? Thanks Andreas Chemistry department Uppsala university ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Relaxation of coordinates in TDDFT
I think CPMD can do MD on excited-state surfaces Paolo On Thu, Dec 22, 2016 at 9:43 AM, Timrov Iurii wrote: > Dear Andreas, > > > It is not possible to relax atomic coordinates in excited state with the > TDDFPT package. > > > Best regards, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > Swiss Federal Institute of Technology Lausanne (EPFL) > Laboratory of Theory and Simulation of Materials (THEOS) > CH-1015 Lausanne, Switzerland > > > From: pw_forum-boun...@pwscf.org on behalf of > Andreas Röckert > Sent: Wednesday, December 21, 2016 8:24 PM > To: pw_forum@pwscf.org > Subject: [Pw_forum] Relaxation of coordinates in TDDFT > > Hi All, > > I have used TDDFT in Quantum espresso to estimate the charge density > response, however i need to relax my atomic coordinates in excited state > (i.e in the presence of time dependent fields). > I was wondering if TDDFPT or any other package of Quantum espresso is able > to do that? > Do you have any suggestions for me? > > Thanks > Andreas > > Chemistry department > Uppsala university > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Dudarev DFT+U version
Hello, Q.E. users Is the DFT+U scheme (lda_plus_u_kind = 0) similar to the Dudarev DFT+U version (simplified rotational invariant, PRB, 57, 1505), which means whether the U term (lda_plus_u_kind = 0) is an effective U (that is, U_eff = U-J) or not? Thank you in advance. Evan USC, China___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Quantum ESPRESSO Developers Meeting 2017 (plus details to attend in live streaming!)
Dates Monday January 9th, 2017 (full day) and Tuesday January 10th, 2017 (half day) Location Kastler Lecture Hall, Adriatico Guest House, ICTP (Italy) Agenda Monday January 9th 09:00 - 09:30 Opening talk Paolo Giannozzi (U.Udine) 09:30 - 09:50 New XML I/O in QE Pietro Delugas (SISSA) 09:50 - 10:10 New FFT data distribution to improve scalability, Stefano de Gironcoli (SISSA) 10:10 - 10:30 Diagonalization algorithms with reduced subspace diagonalization Anoop Chandran (ICTP / MHPC student) 10:30 - 11:00 Break 11:00 - 11:20 Status report on AiiDA, and the Materials Cloud portal for QE data Nicola Marzari (EPFL) 11:20 - 11:50 Quantum Espresso enabling on Marconi Fabio Affinito (CINECA) 11:50 - 12:20 Optimizing EXX calculations in QE for Intel Xeon Phi Thorsten Kurth/Taylor Barnes (NERSC) 12:20 - 13:00 Discussions 13:00 - 14:00 Lunch 14:00 - 14:20 Progress in EPW and discuss test-farm & automatic documentation Samuel Ponce (U.Oxford) 14:20 - 14:40 Using QE as a library: Lessons learned by developing the Sternheimer GW code Martin Schlipf (U.Oxford) 14:40 - 15:00 thermo_pw: a Fortran driver for the quantum ESPRESSO routines Andrea Dal Corso (SISSA) 15:00 - 15:20 WEST: large-scale excited states calculations Marco Govoni (U.Chicago) 15:30 - 17:30 Discussions Tuesday January 10th 09:30 - 09:50 DFT and DFPT for two-dimensional systems: implementation of 2D Coulomb cutoff in PW and PH Thibault Sohier (EPFL) 09:50 - 10:10 Hubbard interactions from density functional perturbation theory Iurii Timrov (EPFL) 10:10 - 10:30 New development in exact exchange calculations Ivan Carnimeo (SISSA) 10:30 - 11:00 Break 11:00 - 11:20 Magnetic excitations Tommaso Gorni (SISSA) 11:30 - 13:00 Discussions 13:00 - 14:00 Lunch Recordings All talks will be first broadcasted via YouTube streaming (see links below) and then all recordings uploaded in a separate YouTube channel. Discussions will not be recorded. Monday morning from 09:00 to 10:20 = https://youtu.be/xE4hOlt-LXY Monday morning from 11:00 to 12:20 = https://youtu.be/lpR91QQApMU Monday afternoon from 14:00 to 15:20 = https://youtu.be/6ghwf3bxtA4 Tuesday morning from 09:30 to 10:30 = https://youtu.be/d-rNgX7uhW4 Tuesday morning from 11:00 to 11:20 = https://youtu.be/Q8nHysyUIoY Social media Follow Quantum ESPRESSO on Facebook [1] and Twitter [2] and LinkedIn [3] A big thank you to Ivan Girotto (ICTP) and all ICTP staff for hosting the event, the technical support (especially for the streaming) and the logistics. [1] https://www.facebook.com/QuantumESPRESSO/ [2] https://twitter.com/QuantumESPRESSO [3] https://www.linkedin.com/groups/4650183 -- Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] file formats of p_avg.dat
Hi everyone, I am told that band.x program can output momentum matrix elements. However, I cannot make sense of the output file p_avg.dat. For example, I think momentum matrix elements should be generally complex, but I see no such indications in the output file. So, what's the format of p_avg.dat? Best! Chong Wang Institute for Advanced Study, Tsinghua University. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
