Thanks
I am witting
Search found 3 matches
- Mon Feb 13, 2017 3:03 pm
- Forum: Response calculations
- Topic: PAW+NLO?
- Replies: 2
- Views: 2881
- Fri Jan 27, 2017 8:01 pm
- Forum: Response calculations
- Topic: PAW+NLO?
- Replies: 2
- Views: 2881
PAW+NLO?
Hello devlopers and users
I just want to know if it possible to use DFPT with PAW for the calculation of the nonlinear properties (the implementation was done or not yet)? If it is yes which value for the optdrive variable (2n + 1 theorem) we can use?
I just want to know if it possible to use DFPT with PAW for the calculation of the nonlinear properties (the implementation was done or not yet)? If it is yes which value for the optdrive variable (2n + 1 theorem) we can use?
- Wed Aug 14, 2013 2:17 pm
- Forum: Response calculations
- Topic: problem in convergence of phonon dispertion calculation
- Replies: 6
- Views: 7260
problem in convergence of phonon dispertion calculation
hello abinit's I wanted to calculate the phonon Dispersion, calculation works well at gamma point but for other points that do not converge. I do not know where is the problem my input file is in attachement Perturbation wavevector (in red.coord.) 0.333333 0.000000 0.000000 Perturbation : displaceme...