Dear Romero Thank you for your suggestion.
Although pwscf have implemented the e-p couping, I think it is better to do it in siesta, since siesta is much fast. Thank you. Best wishes, Jian On 12/5/06, Nichols A. Romero <[EMAIL PROTECTED]> wrote:
Jian, Many years ago I did this for the special case of fullerene superconductors where one only needs q = 0. If phonons with q > 1/L (where L is the unit cell length) are important, than you will also be in trouble because there is no linear response in SIESTA. To properly compute the matrix elements requires delta_V, since SIESTA uses an LCAO basis set, you will need delta_H plus delta_S (the change in the matrix overlap matrix). What you ask is certainly possible with SIESTA, but would require a significant amount of programming. You may have better luck trying to tacke this problem using PWSCF www.pwscf.org I believe they have code up the electron-phonon coupling. On 12/2/06, Jian ZHOU <[EMAIL PROTECTED]> wrote: > Dear all, > > I know that it is not possible to calculate the electron-phonon > couping in siesta directly, however, I think it is possible to > implement it by calculating the integral of the wave function and the > deformation potential, since siesta can give the potential and > wavefunction : > > D = < k+q,j | delta_V_qn | k, i> > > However, siesta only can write the coefficients of the wavefunctions > in the basis set orbitals expansion. It seems that to do the integral, > I need the whole wavefunctions, since I need to integrate the equation > in the real space (in one unit cell). Does anyone know how to obtain > the whole wavefunctions in siesta? Thank you. > > Best wishes, > > Jian > -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O)
