The ABINIT Users Mailing List ( CLOSED )

[kostja@iss.univ.uzhgorod.ua (Konstantin Z. Rushchanskii)]

Dear Jorge,

please check k-point mesh convergence too.

By using in case AlAs k-point mesh in form
4 0 0
0 4 0
0 0 4
(or any)
you can get bad results too (bad acoustic modes and,
possibly, bad degeneracies).


Regards,
Konstantin


>If you look at the tutorial, the result for AlAs phonons at Gamma using a
>3 a.u. cutoff is:
>
>  Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000
> Phonon energies in Hartree :
>   2.586632E-06  2.590723E-06  2.614440E-06  1.568560E-03  1.568560E-03
>   1.568560E-03
>
>I have just repeated the calculation with a 10 a.u. cutoff; the result is:
>
>  Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000
> Phonon energies in Hartree :
>  -5.857224E-07 -5.034097E-07 -4.878934E-07  1.667388E-03  1.667388E-03
>   1.667388E-03




--
K.Rushchanskii, Dr.
Institute for Solid State Physics and Chemistry                
Uzhgorod University, 54 Voloshyn St., 88000 Uzhgorod, UKRAINE  
tel/fax +38 (03122) 3-23-39      e-mail: rushchanskii@mail.ru