Dear users,
I have a couple of questions regarding the e-ph calculation.
1. Are the e-ph matrix element (g), coefficients lambda and gamma symmetric
with respect to the phonon wave vector (q)? I mean will calculating those
quantities across the IBZ sufficient to obtain the values thru out the entire
BZ?
2. In the tutorial on for calculating the "Electron-phonon interaction
coefficients" on the website of QE
(http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html), in step
3 it was mentioned to perform an nscf calculation to prepare k and k+q
wavefunctions with the keyword "calculation='phonon'". I tried to run the same,
but it was termintated with the message that calculation "phonon" is not
allowed. Are there any typos in this part of the example.
-bash-3.2$ pw.x < al.nscf.in
Program PWSCF v.4.3.2 starts on 29Jan2012 at 1:21:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from control_checkin : error # 1
calculation 'phonon' not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
Thanks
Ajit
