[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

[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

[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,

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

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