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 Lausa
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 Re
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___
Dates
Monday January 9th, 2017 (full day) and Tuesday January 10th, 2017 (half day)
Location
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Agenda
Monday January 9th
09:00 - 09:30 Opening talk
Paolo Giannozzi (U.Udine)
09:30 - 09:50 New XML I/O in QE
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